Diff of the two buildlogs: -- --- b1/build.log 2025-03-15 08:49:41.615974031 +0000 +++ b2/build.log 2025-03-15 11:26:14.421572910 +0000 @@ -1,6 +1,6 @@ I: pbuilder: network access will be disabled during build -I: Current time: Fri Apr 17 02:22:23 -12 2026 -I: pbuilder-time-stamp: 1776435743 +I: Current time: Sat Mar 15 22:49:51 +14 2025 +I: pbuilder-time-stamp: 1742028591 I: Building the build Environment I: extracting base tarball [/var/cache/pbuilder/trixie-reproducible-base.tgz] I: copying local configuration @@ -34,52 +34,84 @@ dpkg-source: info: applying script-shebang-line.patch I: Not using root during the build. I: Installing the build-deps -I: user script /srv/workspace/pbuilder/179890/tmp/hooks/D02_print_environment starting +I: user script /srv/workspace/pbuilder/3217793/tmp/hooks/D01_modify_environment starting +debug: Running on ionos1-amd64. +I: Changing host+domainname to test build reproducibility +I: Adding a custom variable just for the fun of it... +I: Changing /bin/sh to bash +'/bin/sh' -> '/bin/bash' +lrwxrwxrwx 1 root root 9 Mar 15 08:50 /bin/sh -> /bin/bash +I: Setting pbuilder2's login shell to /bin/bash +I: Setting pbuilder2's GECOS to second user,second room,second work-phone,second home-phone,second other +I: user script /srv/workspace/pbuilder/3217793/tmp/hooks/D01_modify_environment finished +I: user script /srv/workspace/pbuilder/3217793/tmp/hooks/D02_print_environment starting I: set - BUILDDIR='/build/reproducible-path' - BUILDUSERGECOS='first user,first room,first work-phone,first home-phone,first other' - BUILDUSERNAME='pbuilder1' - BUILD_ARCH='amd64' - DEBIAN_FRONTEND='noninteractive' - DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=42 ' - DISTRIBUTION='trixie' - HOME='/root' - HOST_ARCH='amd64' + BASH=/bin/sh + BASHOPTS=checkwinsize:cmdhist:complete_fullquote:extquote:force_fignore:globasciiranges:globskipdots:hostcomplete:interactive_comments:patsub_replacement:progcomp:promptvars:sourcepath + BASH_ALIASES=() + BASH_ARGC=() + BASH_ARGV=() + BASH_CMDS=() + BASH_LINENO=([0]="12" [1]="0") + BASH_LOADABLES_PATH=/usr/local/lib/bash:/usr/lib/bash:/opt/local/lib/bash:/usr/pkg/lib/bash:/opt/pkg/lib/bash:. + BASH_SOURCE=([0]="/tmp/hooks/D02_print_environment" [1]="/tmp/hooks/D02_print_environment") + BASH_VERSINFO=([0]="5" [1]="2" [2]="37" [3]="1" [4]="release" [5]="x86_64-pc-linux-gnu") + BASH_VERSION='5.2.37(1)-release' + BUILDDIR=/build/reproducible-path + BUILDUSERGECOS='second user,second room,second work-phone,second home-phone,second other' + BUILDUSERNAME=pbuilder2 + BUILD_ARCH=amd64 + DEBIAN_FRONTEND=noninteractive + DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=20 ' + DIRSTACK=() + DISTRIBUTION=trixie + EUID=0 + FUNCNAME=([0]="Echo" [1]="main") + GROUPS=() + HOME=/root + HOSTNAME=i-capture-the-hostname + HOSTTYPE=x86_64 + HOST_ARCH=amd64 IFS=' ' - INVOCATION_ID='d87b80f41cec4164b2b4b356ee9238b4' - LANG='C' - LANGUAGE='en_US:en' - LC_ALL='C' - MAIL='/var/mail/root' - OPTIND='1' - PATH='/usr/sbin:/usr/bin:/sbin:/bin:/usr/games' - PBCURRENTCOMMANDLINEOPERATION='build' - PBUILDER_OPERATION='build' - PBUILDER_PKGDATADIR='/usr/share/pbuilder' - PBUILDER_PKGLIBDIR='/usr/lib/pbuilder' - PBUILDER_SYSCONFDIR='/etc' - PPID='179890' - PS1='# ' - PS2='> ' + INVOCATION_ID=027ac6e0c2bf43b88d9bd922bdab6225 + LANG=C + LANGUAGE=et_EE:et + LC_ALL=C + MACHTYPE=x86_64-pc-linux-gnu + MAIL=/var/mail/root + OPTERR=1 + OPTIND=1 + OSTYPE=linux-gnu + PATH=/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path + PBCURRENTCOMMANDLINEOPERATION=build + PBUILDER_OPERATION=build + PBUILDER_PKGDATADIR=/usr/share/pbuilder + PBUILDER_PKGLIBDIR=/usr/lib/pbuilder + PBUILDER_SYSCONFDIR=/etc + PIPESTATUS=([0]="0") + POSIXLY_CORRECT=y + PPID=3217793 PS4='+ ' - PWD='/' - SHELL='/bin/bash' - SHLVL='2' - SUDO_COMMAND='/usr/bin/timeout -k 18.1h 18h /usr/bin/ionice -c 3 /usr/bin/nice /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/r-b-build.74cO7jcb/pbuilderrc_XVyw --distribution trixie --hookdir /etc/pbuilder/first-build-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/trixie-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.74cO7jcb/b1 --logfile b1/build.log gromacs_2025.1-1.dsc' - SUDO_GID='110' - SUDO_UID='105' - SUDO_USER='jenkins' - TERM='unknown' - TZ='/usr/share/zoneinfo/Etc/GMT+12' - USER='root' - _='/usr/bin/systemd-run' - http_proxy='http://213.165.73.152:3128' + PWD=/ + SHELL=/bin/bash + SHELLOPTS=braceexpand:errexit:hashall:interactive-comments:posix + SHLVL=3 + SUDO_COMMAND='/usr/bin/timeout -k 24.1h 24h /usr/bin/ionice -c 3 /usr/bin/nice -n 11 /usr/bin/unshare --uts -- /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/r-b-build.74cO7jcb/pbuilderrc_IwkQ --distribution trixie --hookdir /etc/pbuilder/rebuild-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/trixie-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.74cO7jcb/b2 --logfile b2/build.log gromacs_2025.1-1.dsc' + SUDO_GID=110 + SUDO_UID=105 + SUDO_USER=jenkins + TERM=unknown + TZ=/usr/share/zoneinfo/Etc/GMT-14 + UID=0 + USER=root + _='I: set' + http_proxy=http://46.16.76.132:3128 I: uname -a - Linux ionos5-amd64 6.12.12+bpo-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.12.12-1~bpo12+1 (2025-02-23) x86_64 GNU/Linux + Linux i-capture-the-hostname 6.1.0-31-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.1.128-1 (2025-02-07) x86_64 GNU/Linux I: ls -l /bin - lrwxrwxrwx 1 root root 7 Mar 4 2025 /bin -> usr/bin -I: user script /srv/workspace/pbuilder/179890/tmp/hooks/D02_print_environment finished + lrwxrwxrwx 1 root root 7 Mar 4 11:20 /bin -> usr/bin +I: user script /srv/workspace/pbuilder/3217793/tmp/hooks/D02_print_environment finished -> Attempting to satisfy build-dependencies -> Creating pbuilder-satisfydepends-dummy package Package: pbuilder-satisfydepends-dummy @@ -539,7 +571,7 @@ Get: 342 http://deb.debian.org/debian trixie/main amd64 texlive-latex-recommended all 2024.20250114-1 [8760 kB] Get: 343 http://deb.debian.org/debian trixie/main amd64 texlive-pictures all 2024.20250114-1 [17.1 MB] Get: 344 http://deb.debian.org/debian trixie/main amd64 texlive-latex-extra all 2024.20250114-1 [24.7 MB] -Fetched 396 MB in 14s (29.0 MB/s) +Fetched 396 MB in 34s (11.7 MB/s) Preconfiguring packages ... Selecting previously unselected package poppler-data. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 19803 files and directories currently installed.) @@ -1647,8 +1679,8 @@ Setting up tzdata (2025a-2) ... Current default time zone: 'Etc/UTC' -Local time is now: Fri Apr 17 14:25:41 UTC 2026. -Universal Time is now: Fri Apr 17 14:25:41 UTC 2026. +Local time is now: Sat Mar 15 08:58:48 UTC 2025. +Universal Time is now: Sat Mar 15 08:58:48 UTC 2025. Run 'dpkg-reconfigure tzdata' if you wish to change it. Setting up libfontenc1:amd64 (1:1.1.8-1+b2) ... @@ -1979,7 +2011,11 @@ Building tag database... -> Finished parsing the build-deps I: Building the package -I: Running cd /build/reproducible-path/gromacs-2025.1/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-genchanges -S > ../gromacs_2025.1-1_source.changes +I: user script /srv/workspace/pbuilder/3217793/tmp/hooks/A99_set_merged_usr starting +Not re-configuring usrmerge for trixie +I: user script /srv/workspace/pbuilder/3217793/tmp/hooks/A99_set_merged_usr finished +hostname: Name or service not known +I: Running cd /build/reproducible-path/gromacs-2025.1/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-genchanges -S > ../gromacs_2025.1-1_source.changes dpkg-buildpackage: info: source package gromacs dpkg-buildpackage: info: source version 2025.1-1 dpkg-buildpackage: info: source distribution unstable @@ -2120,12 +2156,12 @@ -- Performing Test _callconv_ - Success -- Checking for GCC x86 inline asm -- Checking for GCC x86 inline asm - supported --- Detected build CPU vendor - Intel --- Detected build CPU brand - Intel Core Processor (Haswell) --- Detected build CPU family - 6 --- Detected build CPU model - 60 --- Detected build CPU stepping - 1 --- Detected build CPU features - aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma hle htt intel lahf mmx msr pcid pclmuldq pdpe1gb popcnt pse rdrnd rdtscp rtm sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic +-- Detected build CPU vendor - AMD +-- Detected build CPU brand - AMD Opteron 62xx class CPU +-- Detected build CPU family - 21 +-- Detected build CPU model - 1 +-- Detected build CPU stepping - 2 +-- Detected build CPU features - aes amd apic avx clfsh cmov cx8 cx16 lahf misalignsse mmx msr pclmuldq pdpe1gb popcnt pse rdtscp sse2 sse3 sse4a sse4.1 sse4.2 ssse3 x2apic -- Checking for 64-bit off_t -- Checking for 64-bit off_t - present -- Checking for fseeko/ftello @@ -2189,8 +2225,8 @@ -- Performing Test COMPILER_HAS_DEPRECATED_ATTR - Success -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "8.1.3", minimum required is "4.0.0") found components: pygments -- Found LATEX: /usr/bin/latex --- Configuring done (14.4s) --- Generating done (0.8s) +-- Configuring done (42.3s) +-- Generating done (1.5s) -- Build files have been written to: /build/reproducible-path/gromacs-2025.1/build/basic (mkdir -p build/basic-dp; cd build/basic-dp; cmake \ /build/reproducible-path/gromacs-2025.1 -DCMAKE_VERBOSE_MAKEFILE=ON -DCMAKE_RULE_MESSAGES=OFF -DCMAKE_INSTALL_PREFIX="/usr" -DCMAKE_EXE_LINKER_FLAGS="-Wl,-z,relro -Wl,-z,now" -DCMAKE_SKIP_RPATH=ON -DGMX_EXTERNAL_ZLIB=ON -DGMX_USE_MUPARSER=EXTERNAL -DGMX_VERSION_STRING_OF_FORK="Debian-2025.1-1" -DGMX_GIT_VERSION_INFO=OFF -DGMX_HWLOC=ON -DGMX_SIMD=SSE4.1 -DGMX_MPI=OFF -DGMX_DOUBLE=ON) @@ -2319,12 +2355,12 @@ -- Performing Test _callconv_ - Success -- Checking for GCC x86 inline asm -- Checking for GCC x86 inline asm - supported --- Detected build CPU vendor - Intel --- Detected build CPU brand - Intel Core Processor (Haswell) --- Detected build CPU family - 6 --- Detected build CPU model - 60 --- Detected build CPU stepping - 1 --- Detected build CPU features - aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma hle htt intel lahf mmx msr pcid pclmuldq pdpe1gb popcnt pse rdrnd rdtscp rtm sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic +-- Detected build CPU vendor - AMD +-- Detected build CPU brand - AMD Opteron 62xx class CPU +-- Detected build CPU family - 21 +-- Detected build CPU model - 1 +-- Detected build CPU stepping - 2 +-- Detected build CPU features - aes amd apic avx clfsh cmov cx8 cx16 lahf misalignsse mmx msr pclmuldq pdpe1gb popcnt pse rdtscp sse2 sse3 sse4a sse4.1 sse4.2 ssse3 x2apic -- Checking for 64-bit off_t -- Checking for 64-bit off_t - present -- Checking for fseeko/ftello @@ -2388,8 +2424,8 @@ -- Performing Test COMPILER_HAS_DEPRECATED_ATTR - Success -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "8.1.3", minimum required is "4.0.0") found components: pygments -- Found LATEX: /usr/bin/latex --- Configuring done (14.2s) --- Generating done (0.8s) +-- Configuring done (36.8s) +-- Generating done (2.2s) -- Build files have been written to: /build/reproducible-path/gromacs-2025.1/build/basic-dp (mkdir -p build/mpi; cd build/mpi; CC=/usr/bin/mpicc CXX=/usr/bin/mpicxx cmake \ /build/reproducible-path/gromacs-2025.1 -DCMAKE_VERBOSE_MAKEFILE=ON -DCMAKE_RULE_MESSAGES=OFF -DCMAKE_INSTALL_PREFIX="/usr" -DCMAKE_EXE_LINKER_FLAGS="-Wl,-z,relro -Wl,-z,now" -DCMAKE_SKIP_RPATH=ON -DGMX_EXTERNAL_ZLIB=ON -DGMX_USE_MUPARSER=EXTERNAL -DGMX_VERSION_STRING_OF_FORK="Debian-2025.1-1" -DGMX_GIT_VERSION_INFO=OFF -DGMX_HWLOC=ON -DGMX_SIMD=SSE4.1 -DGMX_MPI=ON -DMPIEXEC="/usr/bin/mpiexec" -DGMXAPI=ON -DGMX_PYTHON_PACKAGE=ON) @@ -2532,12 +2568,12 @@ -- Performing Test _callconv_ - Success -- Checking for GCC x86 inline asm -- Checking for GCC x86 inline asm - supported --- Detected build CPU vendor - Intel --- Detected build CPU brand - Intel Core Processor (Haswell) --- Detected build CPU family - 6 --- Detected build CPU model - 60 --- Detected build CPU stepping - 1 --- Detected build CPU features - aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma hle htt intel lahf mmx msr pcid pclmuldq pdpe1gb popcnt pse rdrnd rdtscp rtm sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic +-- Detected build CPU vendor - AMD +-- Detected build CPU brand - AMD Opteron 62xx class CPU +-- Detected build CPU family - 21 +-- Detected build CPU model - 1 +-- Detected build CPU stepping - 2 +-- Detected build CPU features - aes amd apic avx clfsh cmov cx8 cx16 lahf misalignsse mmx msr pclmuldq pdpe1gb popcnt pse rdtscp sse2 sse3 sse4a sse4.1 sse4.2 ssse3 x2apic -- Checking for 64-bit off_t -- Checking for 64-bit off_t - present -- Checking for fseeko/ftello @@ -2611,8 +2647,8 @@ -- Performing Test HAVE_NO_IMPLICIT_INT_FLOAT_CONVERSION - Success -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "8.1.3", minimum required is "4.0.0") found components: pygments -- Found LATEX: /usr/bin/latex --- Configuring done (19.8s) --- Generating done (0.9s) +-- Configuring done (37.8s) +-- Generating done (1.3s) -- Build files have been written to: /build/reproducible-path/gromacs-2025.1/build/mpi (mkdir -p build/mpi-dp; cd build/mpi-dp; CC=/usr/bin/mpicc CXX=/usr/bin/mpicxx cmake \ /build/reproducible-path/gromacs-2025.1 -DCMAKE_VERBOSE_MAKEFILE=ON -DCMAKE_RULE_MESSAGES=OFF -DCMAKE_INSTALL_PREFIX="/usr" -DCMAKE_EXE_LINKER_FLAGS="-Wl,-z,relro -Wl,-z,now" -DCMAKE_SKIP_RPATH=ON -DGMX_EXTERNAL_ZLIB=ON -DGMX_USE_MUPARSER=EXTERNAL -DGMX_VERSION_STRING_OF_FORK="Debian-2025.1-1" -DGMX_GIT_VERSION_INFO=OFF -DGMX_HWLOC=ON -DGMX_SIMD=SSE4.1 -DGMX_MPI=ON -DMPIEXEC="/usr/bin/mpiexec" -DGMX_DOUBLE=ON) @@ -2755,12 +2791,12 @@ -- Performing Test _callconv_ - Success -- Checking for GCC x86 inline asm -- Checking for GCC x86 inline asm - supported --- Detected build CPU vendor - Intel --- Detected build CPU brand - Intel Core Processor (Haswell) --- Detected build CPU family - 6 --- Detected build CPU model - 60 --- Detected build CPU stepping - 1 --- Detected build CPU features - aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma hle htt intel lahf mmx msr pcid pclmuldq pdpe1gb popcnt pse rdrnd rdtscp rtm sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic +-- Detected build CPU vendor - AMD +-- Detected build CPU brand - AMD Opteron 62xx class CPU +-- Detected build CPU family - 21 +-- Detected build CPU model - 1 +-- Detected build CPU stepping - 2 +-- Detected build CPU features - aes amd apic avx clfsh cmov cx8 cx16 lahf misalignsse mmx msr pclmuldq pdpe1gb popcnt pse rdtscp sse2 sse3 sse4a sse4.1 sse4.2 ssse3 x2apic -- Checking for 64-bit off_t -- Checking for 64-bit off_t - present -- Checking for fseeko/ftello @@ -2824,12 +2860,12 @@ -- Performing Test COMPILER_HAS_DEPRECATED_ATTR - Success -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "8.1.3", minimum required is "4.0.0") found components: pygments -- Found LATEX: /usr/bin/latex --- Configuring done (20.1s) --- Generating done (1.4s) +-- Configuring done (33.0s) +-- Generating done (1.5s) -- Build files have been written to: /build/reproducible-path/gromacs-2025.1/build/mpi-dp touch configure-stamp dh_testdir -/usr/bin/make -j42 -C build/basic +/usr/bin/make -j20 -C build/basic make[1]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.1 -B/build/reproducible-path/gromacs-2025.1/build/basic --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.1/build/basic/CMakeFiles /build/reproducible-path/gromacs-2025.1/build/basic//CMakeFiles/progress.marks @@ -2839,197 +2875,219 @@ /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/basic/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' -cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' +cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 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'/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/programs /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend +cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic 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Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused 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-I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/scanner.cpp -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.1-Debian_2025.1_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.1 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.1/build/basic/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.1/build/basic/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.1-1 -P /build/reproducible-path/gromacs-2025.1/cmake/gmxGenerateVersionInfoWithoutGit.cmake /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/errhandler.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -MF 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/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/parser.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration 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-Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/tmpi_malloc.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include 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&& /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -MD -MT 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src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/lib/md5.c +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/matrix.cpp.o -MF CMakeFiles/linearalgebra.dir/matrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/matrix.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra 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/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/sparsematrix.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/reduce_fast.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/reduce_fast.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/reduce_fast.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/reduce_fast.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/gather.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/gather.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/gather.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/gather.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scatter.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scatter.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scatter.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/scatter.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers 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src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/group.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/group.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/group.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/group.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_init.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_init.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_init.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/tmpi_init.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/topology.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/topology.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/topology.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/topology.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options.dir/filenameoptionmanager.cpp.o.d -o CMakeFiles/options.dir/filenameoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/filenameoptionmanager.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/list.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/list.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/list.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/list.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +[ 2%] Built target mdrun_objlib +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/type.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/type.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/type.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/type.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/scan.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +[ 2%] Built target energyanalysis +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include 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+[ 2%] Built target lmfit_objlib +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvaratoms.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -isystem 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o -MF 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/build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/lib/md5.c cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_angles.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_apath.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/comm.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/comm.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/comm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/comm.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +[ 6%] Built target thread_mpi cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_combination.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +[ 6%] Built target scanner cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_coordnums.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_distances.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_gpath.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/reduce.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/reduce.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/reduce.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/reduce.cpp -[ 2%] Built target gmx_objlib -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/event.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/event.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/event.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/event.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/reduce_fast.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/reduce_fast.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/reduce_fast.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/reduce_fast.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/gather.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/gather.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/gather.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/gather.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scatter.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scatter.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scatter.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/scatter.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_neuralnetwork.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/group.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/group.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/group.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/group.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +[ 6%] Built target linearalgebra +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' +cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_protein.cpp -[ 2%] Built target energyanalysis +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/output.cpp.o -MF CMakeFiles/pulling.dir/output.cpp.o.d -o CMakeFiles/pulling.dir/output.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/output.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull_rotation.cpp.o -MF CMakeFiles/pulling.dir/pull_rotation.cpp.o.d -o CMakeFiles/pulling.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/pull_rotation.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarproxy_replicas.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +[ 8%] Built target tng_io_obj +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -MF CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o.d -o CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/pullcoordexpressionparser.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarproxy_system.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarproxy_tcl.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/once.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarproxy_volmaps.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +[ 8%] Built target options +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/pullutil.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/transformationcoordinate.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvars_memstream.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarscript.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarscript_commands.cpp @@ -3039,28 +3097,6 @@ cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarvalue.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/nr_jacobi.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 2%] Built target linearalgebra -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' -cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/output.cpp.o -MF CMakeFiles/pulling.dir/output.cpp.o.d -o CMakeFiles/pulling.dir/output.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/output.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull.cpp.o -MF CMakeFiles/pulling.dir/pull.cpp.o.d -o CMakeFiles/pulling.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/pull.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull_rotation.cpp.o -MF CMakeFiles/pulling.dir/pull_rotation.cpp.o.d -o CMakeFiles/pulling.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/pull_rotation.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -MF CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o.d -o CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/pullcoordexpressionparser.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/pullutil.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/transformationcoordinate.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 2%] Built target scanner -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 6%] Built target thread_mpi -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 8%] Built target tng_io_obj -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 8%] Built target options -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 10%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend @@ -3070,20 +3106,20 @@ cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/decidegpuusage.cpp +/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -MF CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o.d -o CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/decidesimulationworkload.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -MF CMakeFiles/taskassignment.dir/findallgputasks.cpp.o.d -o CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/findallgputasks.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/reportgpuusage.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -MF CMakeFiles/taskassignment.dir/resourcedivision.cpp.o.d -o CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/resourcedivision.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/taskassignment.cpp.o -MF CMakeFiles/taskassignment.dir/taskassignment.cpp.o.d -o CMakeFiles/taskassignment.dir/taskassignment.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/taskassignment.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/usergpuids.cpp.o -MF CMakeFiles/taskassignment.dir/usergpuids.cpp.o.d -o CMakeFiles/taskassignment.dir/usergpuids.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/usergpuids.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include 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/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/taskassignment.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include 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CMakeFiles/modularsimulator.dir/constraintelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/constraintelement.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/constraintelement.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/domdechelper.cpp.o -MF CMakeFiles/modularsimulator.dir/domdechelper.cpp.o.d -o CMakeFiles/modularsimulator.dir/domdechelper.cpp.o -c 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/referencetemperaturemanager.cpp.o -MF CMakeFiles/modularsimulator.dir/referencetemperaturemanager.cpp.o.d -o CMakeFiles/modularsimulator.dir/referencetemperaturemanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/referencetemperaturemanager.cpp cd 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-o CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/velocityscalingtemperaturecoupling.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 14%] Built target colvars_objlib -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 14%] Built target taskassignment +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include 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src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/velocityscalingtemperaturecoupling.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 16%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend @@ -3938,67 +3974,67 @@ /usr/bin/make -f share/template/CMakeFiles/template.dir/build.make share/template/CMakeFiles/template.dir/depend /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend -make[3]: Entering directory 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/resourceassignment.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include 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&& /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/context.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/context.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/context.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/context.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include 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/build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/mdmodule.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include 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-I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/mdsignals.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS 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/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/session.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/exceptions.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/status.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/status.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/status.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/status.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib 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/build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/gmxapi.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include 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api/nblib/CMakeFiles/nblib.dir/topologyhelpers.cpp.o -MF CMakeFiles/nblib.dir/topologyhelpers.cpp.o.d -o CMakeFiles/nblib.dir/topologyhelpers.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/topologyhelpers.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/mdmodule.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/topology.cpp.o -MF CMakeFiles/nblib.dir/topology.cpp.o.d -o CMakeFiles/nblib.dir/topology.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/topology.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/workflow.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/tpr.cpp.o -MF CMakeFiles/nblib.dir/tpr.cpp.o.d -o CMakeFiles/nblib.dir/tpr.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tpr.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tpr.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmx.dir/link.d CMakeFiles/gmx_objlib.dir/gmx.cpp.o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../bin/gmx ../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +[ 95%] Built target gmx cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS 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-c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/mdsignals.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/convertGmxToNblib.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/util/setup.cpp.o -MF CMakeFiles/nblib.dir/util/setup.cpp.o.d -o CMakeFiles/nblib.dir/util/setup.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/util/setup.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmx.dir/link.d CMakeFiles/gmx_objlib.dir/gmx.cpp.o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../bin/gmx ../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 95%] Built target gmx +cd /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/system.cpp.o -MF 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/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/version.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/version.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/version.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/version.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/workflow.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/share/template && /usr/bin/cmake -E cmake_link_script CMakeFiles/template.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/template.dir/link.d CMakeFiles/template.dir/template.cpp.o -o ../../bin/template ../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 95%] Built target template +cd /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tpr.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/util/setup.cpp.o -MF CMakeFiles/nblib.dir/util/setup.cpp.o.d -o CMakeFiles/nblib.dir/util/setup.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/util/setup.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,--dependency-file=CMakeFiles/gmxapi.dir/link.d -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libgmxapi.so.0 -o ../../lib/libgmxapi.so.0.4.0 CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o CMakeFiles/gmxapi.dir/cpp/context.cpp.o CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o CMakeFiles/gmxapi.dir/cpp/md.cpp.o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o CMakeFiles/gmxapi.dir/cpp/session.cpp.o CMakeFiles/gmxapi.dir/cpp/status.cpp.o CMakeFiles/gmxapi.dir/cpp/system.cpp.o CMakeFiles/gmxapi.dir/cpp/version.cpp.o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o ../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a cd /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi && /usr/bin/cmake -E cmake_symlink_library ../../lib/libgmxapi.so.0.4.0 ../../lib/libgmxapi.so.0 ../../lib/libgmxapi.so @@ -4016,13 +4052,13 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/basic 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-Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -MF CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o.d -o CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/samples/argon-forces-integration.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build +/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/samples && /usr/bin/c++ -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -MF CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o.d -o CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/samples/methane-water-integration.cpp +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' +cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/samples && /usr/bin/c++ -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -MF CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o.d -o CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/samples/argon-forces-integration.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/samples && /usr/bin/cmake -E cmake_link_script CMakeFiles/argon-forces-integration.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/argon-forces-integration.dir/link.d "CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o" -o ../../../bin/argon-forces-integration ../../../lib/libnblib_gmx.so.0.1.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -Wl,-rpath-link,/build/reproducible-path/gromacs-2025.1/build/basic/lib make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' @@ -4034,236 +4070,238 @@ make[2]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.1/build/basic/CMakeFiles 0 make[1]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -/usr/bin/make -j42 -C build/basic-dp +/usr/bin/make -j20 -C build/basic-dp make[1]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.1 -B/build/reproducible-path/gromacs-2025.1/build/basic-dp --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.1/build/basic-dp/CMakeFiles /build/reproducible-path/gromacs-2025.1/build/basic-dp//CMakeFiles/progress.marks /usr/bin/make -f CMakeFiles/Makefile2 all make[2]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/build/basic-dp 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/parser.cpp /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/scanner.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/parser.cpp -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.1-Debian_2025.1_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.1 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.1/build/basic-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.1/build/basic-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.1-1 -P /build/reproducible-path/gromacs-2025.1/cmake/gmxGenerateVersionInfoWithoutGit.cmake -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/scanner.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractoption.cpp.o -MF CMakeFiles/options.dir/abstractoption.cpp.o.d -o CMakeFiles/options.dir/abstractoption.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/abstractoption.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr/xdr.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/energyanalysis && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -MD -MT src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/energyterm.cpp.o -MF CMakeFiles/energyanalysis.dir/energyterm.cpp.o.d -o CMakeFiles/energyanalysis.dir/energyterm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/energyterm.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractsection.cpp.o -MF CMakeFiles/options.dir/abstractsection.cpp.o.d -o CMakeFiles/options.dir/abstractsection.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/abstractsection.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/basicoptions.cpp.o -MF CMakeFiles/options.dir/basicoptions.cpp.o.d -o CMakeFiles/options.dir/basicoptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/basicoptions.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/behaviorcollection.cpp.o -MF CMakeFiles/options.dir/behaviorcollection.cpp.o.d -o CMakeFiles/options.dir/behaviorcollection.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/behaviorcollection.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoption.cpp.o -MF CMakeFiles/options.dir/filenameoption.cpp.o.d -o CMakeFiles/options.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/filenameoption.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options.dir/filenameoptionmanager.cpp.o.d -o CMakeFiles/options.dir/filenameoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/filenameoptionmanager.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/options.cpp.o -MF CMakeFiles/options.dir/options.cpp.o.d -o CMakeFiles/options.dir/options.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/options.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsassigner.cpp.o -MF CMakeFiles/options.dir/optionsassigner.cpp.o.d -o CMakeFiles/options.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/optionsassigner.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr/xdr_array.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr/xdr_float.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -MF CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o.d -o CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/lmfit/lmmin.cpp +cd /build/reproducible-path/gromacs-2025.1 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.1-Debian_2025.1_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.1 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.1/build/basic-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.1/build/basic-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.1-1 -P /build/reproducible-path/gromacs-2025.1/cmake/gmxGenerateVersionInfoWithoutGit.cmake +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/errhandler.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr/xdr_stdio.cpp -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -MF CMakeFiles/linearalgebra.dir/eigensolver.cpp.o.d -o CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/eigensolver.cpp -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -MF CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o.d -o CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/gmx_arpack.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/bwlzh.c +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/matrix.cpp.o -MF CMakeFiles/linearalgebra.dir/matrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/matrix.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/bwlzh.c +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr/xdr.cpp /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/errhandler.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.1/api/legacy/include 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-cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/bwt.c -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/tmpi_malloc.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -MF CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o.d -o CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/lmfit/lmmin.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/energyanalysis && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -MD -MT src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/energyterm.cpp.o -MF CMakeFiles/energyanalysis.dir/energyterm.cpp.o.d -o CMakeFiles/energyanalysis.dir/energyterm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/energyterm.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/mdrun.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractoption.cpp.o -MF CMakeFiles/options.dir/abstractoption.cpp.o.d -o CMakeFiles/options.dir/abstractoption.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/abstractoption.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/coder.c +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -MF CMakeFiles/linearalgebra.dir/eigensolver.cpp.o.d -o CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/eigensolver.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H 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CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/mdrun.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvar.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 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/usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_coordnums.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/scan.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_distances.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 0%] Built target gmx_objlib cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_gpath.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_neuralnetwork.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_protein.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/numa_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/numa_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/numa_malloc.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/numa_malloc.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/once.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +[ 4%] Built target thread_mpi cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_rotations.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_torchann.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_torchann.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_torchann.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_torchann.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_volmaps.cpp -[ 0%] Built target energyanalysis +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull.cpp.o -MF CMakeFiles/pulling.dir/pull.cpp.o.d -o CMakeFiles/pulling.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/pull.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvardeps.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvargrid.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarmodule.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 0%] Built target mdrun_objlib +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull_rotation.cpp.o -MF CMakeFiles/pulling.dir/pull_rotation.cpp.o.d -o CMakeFiles/pulling.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/pull_rotation.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarparams.cpp -[ 0%] Built target lmfit_objlib cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarparse.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +[ 4%] Built target options cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarproxy.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarproxy_io.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarproxy_replicas.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp 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/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarproxy_tcl.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC 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/build/reproducible-path/gromacs-2025.1/src/external/colvars/colvars_memstream.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +[ 6%] Built target tng_io_obj cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarscript.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 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/build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarscript_commands_colvar.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include 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/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/nr_jacobi.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 4%] Built target thread_mpi -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 4%] Built target scanner -[ 4%] Built target linearalgebra -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull_rotation.cpp.o -MF CMakeFiles/pulling.dir/pull_rotation.cpp.o.d -o CMakeFiles/pulling.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/pull_rotation.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -MF CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o.d -o CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/pullcoordexpressionparser.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/pullutil.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/transformationcoordinate.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 6%] Built target tng_io_obj -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 8%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend @@ -4272,26 +4310,26 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build -/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/decidegpuusage.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -MF CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o.d -o CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/decidesimulationworkload.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -MF CMakeFiles/taskassignment.dir/findallgputasks.cpp.o.d -o CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/findallgputasks.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/reportgpuusage.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/andersentemperaturecoupling.cpp +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/decidegpuusage.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o -MF CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o.d -o CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/checkpointhelper.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast 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-I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem 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-Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/simulatoralgorithm.cpp.o -MF CMakeFiles/modularsimulator.dir/simulatoralgorithm.cpp.o.d -o CMakeFiles/modularsimulator.dir/simulatoralgorithm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/simulatoralgorithm.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +[ 8%] Built target taskassignment cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/velocityscalingtemperaturecoupling.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 8%] Built target options -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 12%] Built target colvars_objlib make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 12%] Built target taskassignment -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 14%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' @@ -5146,43 +5182,23 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/gmxapi 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src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build -/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp 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CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/resourceassignment.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/context.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/context.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/context.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/context.cpp -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/box.cpp.o -MF CMakeFiles/nblib.dir/box.cpp.o.d -o CMakeFiles/nblib.dir/box.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/box.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src 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/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -MF CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o.d -o CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/gmxcalculatorcpu.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/integrator.cpp.o -MF CMakeFiles/nblib.dir/integrator.cpp.o.d -o CMakeFiles/nblib.dir/integrator.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/integrator.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/gmxapi.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/md.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/md.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/md.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/md.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/interactions.cpp.o -MF CMakeFiles/nblib.dir/interactions.cpp.o.d -o CMakeFiles/nblib.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/interactions.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/mdmodule.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast 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-I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/mdsignals.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -MF CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o.d -o CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/nbnxmsetuphelpers.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/session.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/session.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/session.cpp.o 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particlesequencer.cpp.o -MF CMakeFiles/nblib.dir/particlesequencer.cpp.o.d -o CMakeFiles/nblib.dir/particlesequencer.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/particlesequencer.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include 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-Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/status.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/status.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/status.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/status.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particletype.cpp.o -MF CMakeFiles/nblib.dir/particletype.cpp.o.d -o CMakeFiles/nblib.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/particletype.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/system.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/system.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/system.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/system.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/simulationstate.cpp.o -MF CMakeFiles/nblib.dir/simulationstate.cpp.o.d -o CMakeFiles/nblib.dir/simulationstate.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/simulationstate.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/version.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/version.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/version.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/version.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/topologyhelpers.cpp.o -MF CMakeFiles/nblib.dir/topologyhelpers.cpp.o.d -o CMakeFiles/nblib.dir/topologyhelpers.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/topologyhelpers.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/workflow.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/topology.cpp.o -MF CMakeFiles/nblib.dir/topology.cpp.o.d -o CMakeFiles/nblib.dir/topology.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/topology.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tpr.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/tpr.cpp.o -MF CMakeFiles/nblib.dir/tpr.cpp.o.d -o CMakeFiles/nblib.dir/tpr.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tpr.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/virials.cpp.o -MF CMakeFiles/nblib.dir/virials.cpp.o.d -o CMakeFiles/nblib.dir/virials.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/virials.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/calculator.cpp @@ -5190,9 +5206,29 @@ cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/conversions.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/convertGmxToNblib.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/util/setup.cpp.o -MF CMakeFiles/nblib.dir/util/setup.cpp.o.d -o CMakeFiles/nblib.dir/util/setup.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/util/setup.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/resourceassignment.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmx.dir/link.d CMakeFiles/gmx_objlib.dir/gmx.cpp.o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../bin/gmx_d ../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 95%] Built target gmx +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/context.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/context.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/context.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/context.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/exceptions.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/gmxapi.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/md.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/md.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/md.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/md.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/include 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api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/mdmodule.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/mdsignals.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/session.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/session.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/session.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/session.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/status.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/status.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/status.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/status.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/system.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/system.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/system.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/system.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/version.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/version.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/version.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/version.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/workflow.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tpr.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,--dependency-file=CMakeFiles/gmxapi.dir/link.d -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libgmxapi_d.so.0 -o ../../lib/libgmxapi_d.so.0.4.0 CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o CMakeFiles/gmxapi.dir/cpp/context.cpp.o CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o CMakeFiles/gmxapi.dir/cpp/md.cpp.o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o CMakeFiles/gmxapi.dir/cpp/session.cpp.o CMakeFiles/gmxapi.dir/cpp/status.cpp.o CMakeFiles/gmxapi.dir/cpp/system.cpp.o CMakeFiles/gmxapi.dir/cpp/version.cpp.o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o ../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi && /usr/bin/cmake -E cmake_symlink_library ../../lib/libgmxapi_d.so.0.4.0 ../../lib/libgmxapi_d.so.0 ../../lib/libgmxapi_d.so @@ -5210,13 +5246,13 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/samples && /usr/bin/c++ -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -MF CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o.d -o CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/samples/argon-forces-integration.cpp +/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/samples && /usr/bin/c++ -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -MF CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o.d -o CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/samples/methane-water-integration.cpp +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/samples && /usr/bin/c++ -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -MF CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o.d -o CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/samples/argon-forces-integration.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/samples && /usr/bin/cmake -E cmake_link_script CMakeFiles/argon-forces-integration.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/argon-forces-integration.dir/link.d "CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o" -o ../../../bin/argon-forces-integration ../../../lib/libnblib_gmx.so.0.1.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -Wl,-rpath-link,/build/reproducible-path/gromacs-2025.1/build/basic-dp/lib make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' @@ -5228,7 +5264,7 @@ make[2]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.1/build/basic-dp/CMakeFiles 0 make[1]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -/usr/bin/make -j42 -C build/basic tests +/usr/bin/make -j20 -C build/basic tests make[1]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.1 -B/build/reproducible-path/gromacs-2025.1/build/basic --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/make -f CMakeFiles/Makefile2 tests @@ -5238,11 +5274,11 @@ /usr/bin/make -f CMakeFiles/Makefile2 CMakeFiles/tests.dir/all make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' +cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/programs /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/depend /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' -cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/programs /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' @@ -5250,65 +5286,66 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/basic/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' -cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs 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'/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' +cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs 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'/build/reproducible-path/gromacs-2025.1/build/basic' +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +make[4]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' -make[4]: 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+make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' -make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' -make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. +make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. @@ -5317,43 +5354,42 @@ make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +[ 1%] Built target lmfit_objlib +[ 1%] Built target release-version-info +[ 1%] Built target internal_rpc_xdr +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build +[ 1%] Built target energyanalysis /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 0%] Built target scanner -[ 0%] Built target internal_rpc_xdr -[ 0%] Built target mdrun_objlib -[ 0%] Built target energyanalysis -[ 0%] Built target linearalgebra -[ 0%] Built target lmfit_objlib -[ 1%] Built target tng_io_obj +[ 1%] Built target mdrun_objlib +[ 1%] Built target scanner +[ 2%] Built target linearalgebra +[ 2%] Built target tng_io_obj /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend +[ 3%] Built target options +[ 5%] Built target thread_mpi make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -[ 3%] Built target thread_mpi -[ 5%] Built target release-version-info -[ 5%] Built target options make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' +make[4]: Nothing to be done for 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src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend -[ 8%] Built target colvars_objlib make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' @@ -5388,15 +5424,15 @@ make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 61%] Built target gmxapi [ 62%] Built target nblib +[ 62%] Built target gmxapi /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' @@ -5404,17 +5440,17 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' -make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 62%] Built target argon-forces-integration +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' +make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 62%] Built target methane-water-integration +[ 62%] Built target argon-forces-integration cd /build/reproducible-path/gromacs-2025.1/build/basic/src/external/googletest/googletest && /usr/bin/cmake -E cmake_link_script CMakeFiles/gtest.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,--dependency-file=CMakeFiles/gtest.dir/link.d -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libgtest.so.1.13.0 -o ../../../../lib/libgtest.so.1.13.0 "CMakeFiles/gtest.dir/src/gtest-all.cc.o" cd /build/reproducible-path/gromacs-2025.1/build/basic/src/external/googletest/googletest && /usr/bin/cmake -E cmake_symlink_library ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgtest.so @@ -5475,434 +5511,503 @@ /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-test.dir/depend /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/depend /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' -cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/depend -/usr/bin/make -f src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build.make src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' +cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/testutils/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/testutils/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/testutils/tests/CMakeFiles/testutils-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build.make src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/depend /usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/testutils/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/testutils/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/depend -/usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests/CMakeFiles/utility-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/depend /usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/depend /usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' -cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/build.make src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/depend -/usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' +cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' +/usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/depend cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/densityfitting/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/densityfitting/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/depend make[4]: Entering directory 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src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/depend -/usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' -cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/nnpot/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f 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src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build /usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' -/usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o -MF CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o.d -o CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/physicalnodecommunicator_mpi.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -/usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build +/usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include 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-I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser 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directory '/build/reproducible-path/gromacs-2025.1/build/basic' +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -MF CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o.d -o CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/calc_verletbuf.cpp +/usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build /usr/bin/make -f src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/build.make src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem 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make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/awh_setup.cpp.o -MF CMakeFiles/awh-test.dir/awh_setup.cpp.o.d -o CMakeFiles/awh-test.dir/awh_setup.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/tests/awh_setup.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/densityfitting/tests/densityfitting.cpp -/usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' +/usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem 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/build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/qmmm/tests/qmmminputgenerator.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem 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/build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/plumed/tests/plumedOptions.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +/usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/build +/usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/nnpot/tests && 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-isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o -MF CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o.d -o CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/tests/nnpot.cpp -/usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -/usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -/usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' -/usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/electricfield.cpp.o -MF CMakeFiles/applied_forces-test.dir/electricfield.cpp.o.d -o CMakeFiles/applied_forces-test.dir/electricfield.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/tests/electricfield.cpp -/usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build -/usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 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/build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/tests/bonded.cpp -/usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +/usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include 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/build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/colvars/tests/colvarsoptions.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/testutils-mpi-test.dir/link.d "CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o" "CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-mpi-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +[ 64%] Built target testutils-mpi-test +/usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' +cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +/usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/domdec/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/densityfitting/tests/densityfittingamplitudelookup.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 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src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/calcvir.cpp.o -MF CMakeFiles/mdlib-test.dir/calcvir.cpp.o.d -o CMakeFiles/mdlib-test.dir/calcvir.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/calcvir.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/applied_forces-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o -MF CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o.d -o CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/tests/kernel_test.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/applied_forces-test.dir/link.d "CMakeFiles/applied_forces-test.dir/electricfield.cpp.o" "CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/applied_forces-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +[ 64%] Built target applied_forces-test +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/nnpotforceprovider.cpp.o -MF CMakeFiles/nnpot_applied_forces-test.dir/nnpotforceprovider.cpp.o.d -o CMakeFiles/nnpot_applied_forces-test.dir/nnpotforceprovider.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/tests/nnpotforceprovider.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test-shared.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +/usr/bin/ar qc ../../../../lib/libonlinehelp-test-shared.a "CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o" "CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" +/usr/bin/ranlib ../../../../lib/libonlinehelp-test-shared.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/plumed_applied_forces-test.dir/link.d "CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o" "CMakeFiles/plumed_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/plumed_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +[ 64%] Built target onlinehelp-test-shared +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +/usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' +cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/ewald/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/DependInfo.cmake "--color=" +[ 64%] Built target plumed_applied_forces-test +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem 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../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +[ 65%] Built target domdec-test +/usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/hardware/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include 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"CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o" "CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +[ 66%] Built target domdec-mpi-test +/usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' +cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp 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CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/onlinehelp/tests/helpwritercontext.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include 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../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -/usr/bin/make -f src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build.make src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build +[ 66%] Built target density_fitting_applied_forces-test +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/nbnxm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nbnxm-test.dir/link.txt --verbose=1 +/usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' +cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2025.1/build/basic 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o -MF CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o.d -o CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/tests/bias_fep_lambda_state.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem 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'/build/reproducible-path/gromacs-2025.1/build/basic' +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/random/tests/CMakeFiles/random-test.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +/usr/bin/make -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include 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-Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o -MF CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/tests/pmesolvetest.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun_test_infrastructure.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +/usr/bin/ar qc ../../../../lib/libmdrun_test_infrastructure.a CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/layouts.cpp.o -MF CMakeFiles/mdspan-test.dir/layouts.cpp.o.d -o CMakeFiles/mdspan-test.dir/layouts.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdspan/tests/layouts.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/pbc.cpp.o -MF CMakeFiles/pbcutil-test.dir/pbc.cpp.o.d -o CMakeFiles/pbcutil-test.dir/pbc.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/tests/pbc.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/restraint/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/restraintpotential-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/listed_forces-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/restraintpotential-test.dir/link.d "CMakeFiles/restraintpotential-test.dir/manager.cpp.o" "CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/restraintpotential-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/plumed_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/plumed_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/normaldistribution.cpp.o -MF CMakeFiles/random-test.dir/normaldistribution.cpp.o.d -o CMakeFiles/random-test.dir/normaldistribution.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/random/tests/normaldistribution.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/terminationhelper.cpp -[ 64%] Built target utility-mpi-test -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/mshift.cpp.o -MF CMakeFiles/pbcutil-test.dir/mshift.cpp.o.d -o CMakeFiles/pbcutil-test.dir/mshift.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/tests/mshift.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nbnxm-gpu-test.dir/link.d "CMakeFiles/nbnxm-gpu-test.dir/pairlist.cpp.o" "CMakeFiles/nbnxm-gpu-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/nbnxm-gpu-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +[ 67%] Built target restraintpotential-test +/usr/bin/make -f src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build.make src/gromacs/timing/tests/CMakeFiles/timing-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' +cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/timing/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/timing/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/timing/tests/CMakeFiles/timing-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 64%] Built target nbnxm-gpu-test -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/domdec/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -cd 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o -MF CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o.d -o CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/exponentialmovingaverage.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/hardware/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 64%] Built target testutils-mpi-test -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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/usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser 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src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include 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-Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/trajectorycomparison.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pulling/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/pull.cpp.o -MF CMakeFiles/pull-test.dir/pull.cpp.o.d -o CMakeFiles/pull-test.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/tests/pull.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/plumed_applied_forces-test.dir/link.d "CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o" "CMakeFiles/plumed_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/plumed_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/applied_forces-test.dir/link.txt --verbose=1 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 64%] Built target plumed_applied_forces-test -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pulling/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pulling/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pulling/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 64%] Built target timing-test -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include 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../CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o ../CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o ../CMakeFiles/taskassignment.dir/findallgputasks.cpp.o ../CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o ../CMakeFiles/taskassignment.dir/resourcedivision.cpp.o ../CMakeFiles/taskassignment.dir/taskassignment.cpp.o ../CMakeFiles/taskassignment.dir/usergpuids.cpp.o -o ../../../../bin/taskassignment-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 64%] Built target taskassignment-test -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 65%] Built target domdec-test -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/hardware/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem 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/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/colvars/tests/colvarsforceprovider.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pulling/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pull-test.dir/link.txt --verbose=1 +[ 67%] Built target pbcutil-test /usr/bin/make -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/compat/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/compat/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/compat/tests/CMakeFiles/compat-test.dir/DependInfo.cmake "--color=" @@ -5910,29 +6015,10 @@ /usr/bin/make -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/compat/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/compat/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/compat/tests/CMakeFiles/compat-test.dir/mp11.cpp.o -MF CMakeFiles/compat-test.dir/mp11.cpp.o.d -o CMakeFiles/compat-test.dir/mp11.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/compat/tests/mp11.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pull-test.dir/link.d "CMakeFiles/pull-test.dir/pull.cpp.o" "CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/pulling.dir/output.cpp.o ../CMakeFiles/pulling.dir/pull.cpp.o ../CMakeFiles/pulling.dir/pull_rotation.cpp.o ../CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o ../CMakeFiles/pulling.dir/pullutil.cpp.o ../CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -o ../../../../bin/pull-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 65%] Built target pull-test -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o -MF CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o.d -o CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/tests/xvgtest_tests.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -MF CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o.d -o CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/energydrifttracker.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -P CMakeFiles/mdrun_test_infrastructure.dir/cmake_clean_target.cmake -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun_test_infrastructure.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/density_fitting_applied_forces-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pbcutil/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pbcutil-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/density_fitting_applied_forces-test.dir/link.d "CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/density_fitting_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 65%] Built target density_fitting_applied_forces-test -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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/usr/bin/cmake -E cmake_link_script CMakeFiles/gpu_utils-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask32.cpp.o -MF CMakeFiles/utility-test.dir/bitmask32.cpp.o.d 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-I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask64.cpp.o -MF CMakeFiles/utility-test.dir/bitmask64.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask64.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/bitmask64.cpp +[ 69%] Built target gpu_utils-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/compat/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/compat-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/awh-test.dir/link.txt --verbose=1 /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/convparm.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/convparm.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/convparm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/convparm.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/listed_forces-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nonbonded-fep-test.dir/link.d "CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o" "CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/nonbonded-fep-test ../../../../../lib/libtestutils.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 -lm ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/table-test.dir/link.d "CMakeFiles/table-test.dir/splinetable.cpp.o" "CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/table-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 65%] Built target table-test -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -[ 65%] Built target nonbonded-fep-test -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd.cpp.o -MF CMakeFiles/simd-test.dir/simd.cpp.o.d -o CMakeFiles/simd-test.dir/simd.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/simd.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/nnpot/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/nnpot/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nnpot_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nnpot_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -cd 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/genconf.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nnpot_applied_forces-test.dir/link.d "CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpotoptions.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpottopologypreprocessor.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpotforceprovider.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/nnpot_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +[ 69%] Built target mdspan-test +/usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' +cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=1 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp -[ 66%] Built target nnpot_applied_forces-test -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/genion.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/colvars_applied_forces-test.dir/link.d "CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/colvars_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 66%] Built target colvars_applied_forces-test -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/genrestr.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/nbnxm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nbnxm-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o -MF CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o.d -o CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/tests/pmetestcommon.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/random/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/random-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/qmmm_applied_forces-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdspan/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdspan-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/langevintestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/langevintestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/langevintestrunners.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/langevintestrunners.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nbnxm-test.dir/link.d "CMakeFiles/nbnxm-test.dir/exclusions.cpp.o" "CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o" "CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o" "CMakeFiles/nbnxm-test.dir/simd_energy_accumulator.cpp.o" "CMakeFiles/nbnxm-test.dir/testsystem.cpp.o" "CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/nbnxm-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 66%] Built target nbnxm-test -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrog.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrog.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrog.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/leapfrog.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/random-test.dir/link.d "CMakeFiles/random-test.dir/exponentialdistribution.cpp.o" "CMakeFiles/random-test.dir/gammadistribution.cpp.o" "CMakeFiles/random-test.dir/normaldistribution.cpp.o" "CMakeFiles/random-test.dir/seed.cpp.o" "CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o" "CMakeFiles/random-test.dir/threefry.cpp.o" "CMakeFiles/random-test.dir/uniformintdistribution.cpp.o" "CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o" "CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/random-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 66%] Built target random-test -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/gen_maxwell_velocities.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdspan-test.dir/link.d "CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o" "CMakeFiles/mdspan-test.dir/extents.cpp.o" "CMakeFiles/mdspan-test.dir/extensions.cpp.o" "CMakeFiles/mdspan-test.dir/layouts.cpp.o" "CMakeFiles/mdspan-test.dir/mdspan.cpp.o" "CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdspan-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/friction_metric.cpp.o -MF CMakeFiles/awh-test.dir/friction_metric.cpp.o.d -o CMakeFiles/awh-test.dir/friction_metric.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/tests/friction_metric.cpp -[ 66%] Built target mdspan-test -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o -c 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-I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem 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directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 66%] Built target testutils-test -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_memory.cpp.o -MF CMakeFiles/simd-test.dir/simd_memory.cpp.o.d -o CMakeFiles/simd-test.dir/simd_memory.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/simd_memory.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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/usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/densityfittingforce.cpp.o -MF CMakeFiles/math-test.dir/densityfittingforce.cpp.o.d -o CMakeFiles/math-test.dir/densityfittingforce.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/densityfittingforce.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/leapfrogtestrunners.cpp -/usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' -cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxana/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxana-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o -MF CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o.d -o CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/simd_vector_operations.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd4.cpp.o -MF CMakeFiles/simd-test.dir/simd4.cpp.o.d -o CMakeFiles/simd-test.dir/simd4.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/simd4.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxana-test.dir/link.d "CMakeFiles/gmxana-test.dir/entropy.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o" "CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gmxana-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/awh-test.dir/link.d "CMakeFiles/awh-test.dir/awh_setup.cpp.o" "CMakeFiles/awh-test.dir/bias.cpp.o" "CMakeFiles/awh-test.dir/biasgrid.cpp.o" "CMakeFiles/awh-test.dir/biassharing.cpp.o" "CMakeFiles/awh-test.dir/biasstate.cpp.o" "CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o" "CMakeFiles/awh-test.dir/friction_metric.cpp.o" "CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/awh-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 66%] Built target gmxana-test -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o 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/usr/bin/cmake -E cmake_link_script CMakeFiles/pull-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/table-test.dir/link.d "CMakeFiles/table-test.dir/splinetable.cpp.o" "CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/table-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +[ 70%] Built target table-test +/usr/bin/make -f src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build.make 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/densityfittingforce.cpp.o -MF CMakeFiles/math-test.dir/densityfittingforce.cpp.o.d -o CMakeFiles/math-test.dir/densityfittingforce.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/densityfittingforce.cpp +[ 71%] Built target pdb2gmx2-test +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY 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CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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'/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/coordinateio/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/DependInfo.cmake "--color=" @@ -6142,50 +6183,26 @@ /usr/bin/make -f src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build.make src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/builder.cpp.o -MF CMakeFiles/coordinateio-test.dir/builder.cpp.o.d -o CMakeFiles/coordinateio-test.dir/builder.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/tests/builder.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxana-test.dir/link.d "CMakeFiles/gmxana-test.dir/entropy.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o" "CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gmxana-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +[ 71%] Built target gmxana-test /usr/bin/make -f src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build.make src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/energyanalysis/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o -MF CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o.d -o CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/inmemoryserializer.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build.make src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/energyanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/energyanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/energyanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 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-Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/massrepartitioning.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx1-test.dir/link.txt --verbose=1 +[ 73%] Built target pdb2gmx3-test +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/energyanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/energyanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/energyanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o -MF CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o.d -o CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/tests/legacyenergy.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/repeatingsection.cpp.o -MF CMakeFiles/options-test.dir/repeatingsection.cpp.o.d -o CMakeFiles/options-test.dir/repeatingsection.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/tests/repeatingsection.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/correlationfunctions/tests && /usr/bin/cmake -E cmake_link_script 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/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o -MF 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../../../../bin/correlations-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pdb2gmx1-test.dir/link.d "CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx1-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory 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/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/listoflists.cpp.o -MF 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp 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/build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/dump.cpp.o -MF CMakeFiles/tool-test.dir/dump.cpp.o.d -o CMakeFiles/tool-test.dir/dump.cpp.o -c 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/helpwriting.cpp.o -MF CMakeFiles/tool-test.dir/helpwriting.cpp.o.d -o CMakeFiles/tool-test.dir/helpwriting.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/tests/helpwriting.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/path.cpp.o -MF CMakeFiles/utility-test.dir/path.cpp.o.d -o CMakeFiles/utility-test.dir/path.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/path.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx2-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/energyanalysis-test.dir/link.d "CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o" "CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o" "CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/energyanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/awh-test.dir/link.d "CMakeFiles/awh-test.dir/awh_setup.cpp.o" "CMakeFiles/awh-test.dir/bias.cpp.o" "CMakeFiles/awh-test.dir/biasgrid.cpp.o" "CMakeFiles/awh-test.dir/biassharing.cpp.o" "CMakeFiles/awh-test.dir/biasstate.cpp.o" "CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o" "CMakeFiles/awh-test.dir/friction_metric.cpp.o" "CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/awh-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 -[ 71%] Built target energyanalysis-test -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o -MF CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o.d -o CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/mdgpugraph.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 73%] Built target awh-test -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/make_ndx.cpp.o -MF CMakeFiles/tool-test.dir/make_ndx.cpp.o.d -o CMakeFiles/tool-test.dir/make_ndx.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/tests/make_ndx.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o -MF CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o.d -o CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/physicalnodecommunicator.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/range.cpp.o -MF CMakeFiles/utility-test.dir/range.cpp.o.d -o CMakeFiles/utility-test.dir/range.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/range.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pdb2gmx2-test.dir/link.d "CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx2-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/genrestr.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/settletestrunners.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/ewald-test.dir/link.d "CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o" "CMakeFiles/ewald-test.dir/pmegathertest.cpp.o" "CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o" "CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o" "CMakeFiles/ewald-test.dir/pme.cpp.o" "CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o" "CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/ewald-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 73%] Built target pdb2gmx2-test +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/topsort.cpp.o -MF CMakeFiles/topology-test.dir/topsort.cpp.o.d -o CMakeFiles/topology-test.dir/topsort.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/topsort.cpp +[ 75%] Built target ewald-test /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/depend -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o -MF CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o.d -o CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/settletestrunners_gpu.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' @@ -6223,42 +6224,114 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-Wl,--dependency-file=CMakeFiles/energyanalysis-test.dir/link.d "CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o" "CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o" "CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/energyanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +[ 75%] Built target energyanalysis-test /usr/bin/make -f src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build.make src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" 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-Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/make_ndx.cpp.o -MF CMakeFiles/tool-test.dir/make_ndx.cpp.o.d -o CMakeFiles/tool-test.dir/make_ndx.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/tests/make_ndx.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build.make src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" 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cmake_link_script CMakeFiles/tool-test-with-leaks.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include 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-Wl,--dependency-file=CMakeFiles/tool-test-with-leaks.dir/link.d "CMakeFiles/tool-test-with-leaks.dir/convert-tpr-with-leaks.cpp.o" "CMakeFiles/tool-test-with-leaks.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/tool-test-with-leaks ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +[ 75%] Built target tool-test-with-leaks +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong 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-I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem 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-Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/massrepartitioning.cpp +/usr/bin/ar qc ../../../../lib/libanalysisdata-test-shared.a "CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o" "CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o" "CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" +/usr/bin/ranlib ../../../../lib/libanalysisdata-test-shared.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +[ 76%] Built target analysisdata-test-shared /usr/bin/make -f src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build.make src/gromacs/selection/tests/CMakeFiles/selection-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/selection/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/selection/tests/CMakeFiles/selection-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem 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/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd4.cpp.o -MF CMakeFiles/simd-test.dir/simd4.cpp.o.d -o 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-I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/indexutil.cpp.o -MF CMakeFiles/selection-test.dir/indexutil.cpp.o.d -o CMakeFiles/selection-test.dir/indexutil.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/tests/indexutil.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/topology-test.dir/link.d "CMakeFiles/topology-test.dir/atoms.cpp.o" "CMakeFiles/topology-test.dir/exclusionblocks.cpp.o" "CMakeFiles/topology-test.dir/idef.cpp.o" "CMakeFiles/topology-test.dir/index.cpp.o" "CMakeFiles/topology-test.dir/mtop.cpp.o" "CMakeFiles/topology-test.dir/symtab.cpp.o" "CMakeFiles/topology-test.dir/topsort.cpp.o" "CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/topology-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o -MF CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o.d -o CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/mrcdensitymapheader.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/readir.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem 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/build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/setatoms.cpp.o -MF CMakeFiles/coordinateio-test.dir/setatoms.cpp.o.d -o CMakeFiles/coordinateio-test.dir/setatoms.cpp.o -c 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/filetypes.cpp.o -MF CMakeFiles/fileio-test.dir/filetypes.cpp.o.d -o CMakeFiles/fileio-test.dir/filetypes.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/filetypes.cpp +[ 78%] Built target options-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/tests/setbothtime.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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/build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/DependInfo.cmake "--color=" @@ -6266,107 +6339,101 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o -MF CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o.d -o CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/densityfittingmodule.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests && /usr/bin/cmake -E 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/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o -MF 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"CMakeFiles/tool-test.dir/report_methods.cpp.o" "CMakeFiles/tool-test.dir/trjconv.cpp.o" "CMakeFiles/tool-test.dir/convert-tpr.cpp.o" "CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/tool-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +[ 80%] Built target tool-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 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-I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/register.cpp.o -MF 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/setatoms.cpp.o -MF CMakeFiles/coordinateio-test.dir/setatoms.cpp.o.d -o CMakeFiles/coordinateio-test.dir/setatoms.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/tests/setatoms.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxpreprocess-test.dir/link.d "CMakeFiles/gmxpreprocess-test.dir/convparm.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gmxpreprocess-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd 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/build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/initialconstraints.cpp +[ 83%] Built target gmxpreprocess-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 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Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include 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/build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/ewaldsurfaceterm.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem 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-I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/termination.cpp.o -MF CMakeFiles/mdrun-io-test.dir/termination.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/termination.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/termination.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/fileio-test.dir/link.d "CMakeFiles/fileio-test.dir/checkpoint.cpp.o" "CMakeFiles/fileio-test.dir/confio.cpp.o" "CMakeFiles/fileio-test.dir/filemd5.cpp.o" "CMakeFiles/fileio-test.dir/filetypes.cpp.o" "CMakeFiles/fileio-test.dir/matio.cpp.o" "CMakeFiles/fileio-test.dir/mrcserializer.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o" "CMakeFiles/fileio-test.dir/readinp.cpp.o" "CMakeFiles/fileio-test.dir/timecontrol.cpp.o" "CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o" "CMakeFiles/fileio-test.dir/tngio.cpp.o" "CMakeFiles/fileio-test.dir/xvgio.cpp.o" "CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fileio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +[ 84%] Built target fileio-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" 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../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-output-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o -MF CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o.d -o CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/tests/setstarttime.cpp +[ 85%] Built target mdrun-output-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem 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CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/domain_decomposition.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include 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src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/settimestep.cpp.o -MF CMakeFiles/coordinateio-test.dir/settimestep.cpp.o.d -o CMakeFiles/coordinateio-test.dir/settimestep.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/tests/settimestep.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include 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Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +[ 85%] Built target mdrun-tpi-test +[ 85%] Built target mdrun-single-rank-algorithms-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/depend +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests 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/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem 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"CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/coordinateio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +[ 85%] Built target coordinateio-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic 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-Wl,--dependency-file=CMakeFiles/utility-test.dir/link.d "CMakeFiles/utility-test.dir/alignedallocator.cpp.o" "CMakeFiles/utility-test.dir/arrayref.cpp.o" "CMakeFiles/utility-test.dir/booltype.cpp.o" "CMakeFiles/utility-test.dir/bitmask32.cpp.o" "CMakeFiles/utility-test.dir/bitmask64.cpp.o" "CMakeFiles/utility-test.dir/bitmask128.cpp.o" "CMakeFiles/utility-test.dir/cstringutil.cpp.o" "CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o" "CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o" "CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o" "CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o" "CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o" "CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o" "CMakeFiles/utility-test.dir/listoflists.cpp.o" "CMakeFiles/utility-test.dir/logger.cpp.o" "CMakeFiles/utility-test.dir/message_string_collector.cpp.o" "CMakeFiles/utility-test.dir/path.cpp.o" "CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o" "CMakeFiles/utility-test.dir/range.cpp.o" "CMakeFiles/utility-test.dir/scope_guard.cpp.o" "CMakeFiles/utility-test.dir/strconvert.cpp.o" "CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o" "CMakeFiles/utility-test.dir/stringutil.cpp.o" "CMakeFiles/utility-test.dir/template_mp.cpp.o" "CMakeFiles/utility-test.dir/textreader.cpp.o" "CMakeFiles/utility-test.dir/textwriter.cpp.o" "CMakeFiles/utility-test.dir/typetraits.cpp.o" "CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/utility-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +[ 87%] Built target utility-test +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem 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"--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem 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"CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o" "CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o" "CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" -/usr/bin/ranlib ../../../../lib/libanalysisdata-test-shared.a -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 82%] Built target analysisdata-test-shared -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include 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-I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem 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'/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/DependInfo.cmake "--color=" @@ -6474,51 +6559,63 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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'/build/reproducible-path/gromacs-2025.1/build/basic' -[ 83%] Built target mdrun-output-test -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem 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-I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/periodicactions_constraints.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include 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"CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-single-rank-algorithms-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 83%] Built target mdrun-single-rank-algorithms-test -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && 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directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' -cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests 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CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/periodicactions_coupling.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/selection/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/selection-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-test.dir/link.d "CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o" "CMakeFiles/mdrun-test.dir/swapcoords.cpp.o" "CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o" "CMakeFiles/mdrun-test.dir/freezegroups.cpp.o" "CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o" "CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o" "CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +[ 88%] Built target mdrun-test +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' +cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem 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"CMakeFiles/math-test.dir/densityfittingforce.cpp.o" "CMakeFiles/math-test.dir/invertmatrix.cpp.o" "CMakeFiles/math-test.dir/matrix.cpp.o" "CMakeFiles/math-test.dir/multidimarray.cpp.o" "CMakeFiles/math-test.dir/neldermead.cpp.o" "CMakeFiles/math-test.dir/optimization.cpp.o" "CMakeFiles/math-test.dir/paddedvector.cpp.o" "CMakeFiles/math-test.dir/vectypes.cpp.o" "CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/math-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +[ 89%] Built target math-test +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/selection-test.dir/link.d "CMakeFiles/selection-test.dir/indexutil.cpp.o" "CMakeFiles/selection-test.dir/nbsearch.cpp.o" "CMakeFiles/selection-test.dir/poscalc.cpp.o" "CMakeFiles/selection-test.dir/selectioncollection.cpp.o" "CMakeFiles/selection-test.dir/selectionoption.cpp.o" "CMakeFiles/selection-test.dir/toputils.cpp.o" "CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/selection-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +[ 89%] Built target selection-test +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-mpi-test.dir/link.d "CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-test 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-I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests 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-Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/virtualsites.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-non-integrator-test.dir/link.d "CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-non-integrator-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +[ 89%] Built target mdrun-non-integrator-test /usr/bin/make -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/DependInfo.cmake "--color=" @@ -6526,47 +6623,55 @@ /usr/bin/make -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include 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-Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/restraint.cpp.o -MF CMakeFiles/gmxapi-test.dir/restraint.cpp.o.d -o CMakeFiles/gmxapi-test.dir/restraint.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests/restraint.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-tpi-test.dir/link.d "CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o" "CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-tpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 83%] Built target mdrun-tpi-test +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/runner.cpp.o -MF CMakeFiles/gmxapi-test.dir/runner.cpp.o.d -o CMakeFiles/gmxapi-test.dir/runner.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests/runner.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-pme-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-test.dir/link.d "CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +[ 89%] Built target mdrun-multisim-test cd /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/status.cpp.o -MF CMakeFiles/gmxapi-test.dir/status.cpp.o.d -o CMakeFiles/gmxapi-test.dir/status.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests/status.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -MF CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o.d -o CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests/stopsignaler.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem 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cmake_link_script CMakeFiles/coordinateio-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include 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-Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/version.cpp.o -MF CMakeFiles/gmxapi-test.dir/version.cpp.o.d -o CMakeFiles/gmxapi-test.dir/version.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests/version.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp /usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 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/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/workflow/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include 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-o CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests/stopsignaler.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/system.cpp.o -MF CMakeFiles/gmxapi-test.dir/system.cpp.o.d -o CMakeFiles/gmxapi-test.dir/system.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests/system.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-mpi-pme-test.dir/link.d "CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o" "CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-pme-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +[ 89%] Built target mdrun-mpi-pme-test +cd /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/version.cpp.o -MF CMakeFiles/gmxapi-test.dir/version.cpp.o.d -o CMakeFiles/gmxapi-test.dir/version.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests/version.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include 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cmake_link_script CMakeFiles/mdrun-multisim-replex-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-constraints-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-basic-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/workflow/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include 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directory '/build/reproducible-path/gromacs-2025.1/build/basic' +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem 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'/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include 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-isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o -MF CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o.d -o CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/integrator.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/workflow/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem 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"CMakeFiles/coordinateio-test.dir/settimestep.cpp.o" "CMakeFiles/coordinateio-test.dir/testmodule.cpp.o" "CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/coordinateio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-constraints-test.dir/link.d "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-constraints-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +[ 89%] Built target mdrun-coordination-constraints-test /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-setup-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests/CMakeFiles/nblib-setup-test.dir/DependInfo.cmake "--color=" -[ 83%] Built target coordinateio-test -cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src 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-isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -MF CMakeFiles/nblib-setup-test.dir/interactions.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/interactions.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-basic-test.dir/link.d "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-basic-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +[ 89%] Built target mdrun-coordination-basic-test /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/DependInfo.cmake "--color=" @@ -6574,34 +6679,23 @@ /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/tool-test.dir/link.d "CMakeFiles/tool-test.dir/dump.cpp.o" "CMakeFiles/tool-test.dir/helpwriting.cpp.o" "CMakeFiles/tool-test.dir/make_ndx.cpp.o" "CMakeFiles/tool-test.dir/report_methods.cpp.o" "CMakeFiles/tool-test.dir/trjconv.cpp.o" "CMakeFiles/tool-test.dir/convert-tpr.cpp.o" "CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/tool-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 83%] Built target tool-test cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src 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'/build/reproducible-path/gromacs-2025.1/build/basic' -[ 84%] Built target mdrun-test +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-coupling-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -MF CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/pbcholder.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-io-test.dir/link.d "CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o" "CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o" "CMakeFiles/mdrun-io-test.dir/grompp.cpp.o" "CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o" "CMakeFiles/mdrun-io-test.dir/termination.cpp.o" "CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-io-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 84%] Built target mdrun-io-test -cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests 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../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/minimize-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 84%] Built target minimize-test -cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api -I/build/reproducible-path/gromacs-2025.1/src/testutils/include 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/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/topology.cpp.o -MF CMakeFiles/nblib-setup-test.dir/topology.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/topology.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/topology.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api -I/build/reproducible-path/gromacs-2025.1/src/testutils/include 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/build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/virials.cpp.o -MF CMakeFiles/nblib-setup-test.dir/virials.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/virials.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/virials.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integration-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/tests 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-I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/molecules.cpp.o -MF CMakeFiles/nblib-setup-test.dir/molecules.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/molecules.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/molecules.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/gmxcalculator.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/workflow/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/workflow-details-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-coupling-test.dir/link.d "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-coupling-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +[ 89%] Built target mdrun-coordination-coupling-test /usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/DependInfo.cmake "--color=" @@ -6610,33 +6704,32 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests/bondtypes.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests/gmxcalculator.cpp -cd 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests/calculator.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/workflow/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/workflow-details-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests/conversions.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-non-integrator-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/workflow-details-test.dir/link.d "CMakeFiles/workflow-details-test.dir/workflow.cpp.o" "CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 87%] Built target workflow-details-test -cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-non-integrator-test.dir/link.d "CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-non-integrator-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 87%] Built target mdrun-non-integrator-test -cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests/shiftforces.cpp +[ 91%] Built target workflow-details-test +cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests/helpers.cpp /usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/depend -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-test.dir/link.txt --verbose=1 make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/util/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/util/tests /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem 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"CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o" "CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-rotation-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +[ 91%] Built target mdrun-rotation-test /usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/DependInfo.cmake "--color=" @@ -6644,204 +6737,143 @@ /usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o -MF CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o.d -o CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/plumed/tests/plumed_md_test.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-simulator-comparison-test.dir/link.d "CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o" "CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-simulator-comparison-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -/usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' -cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/setup.cpp.o -MF CMakeFiles/nblib-util-test.dir/setup.cpp.o.d -o CMakeFiles/nblib-util-test.dir/setup.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/util/tests/setup.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-test.dir/link.d "CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o -MF CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o.d -o CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/plumed/tests/plumedTestUtils.cpp -[ 87%] Built target mdrun-multisim-test -cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/traits.cpp.o -MF CMakeFiles/nblib-util-test.dir/traits.cpp.o.d -o CMakeFiles/nblib-util-test.dir/traits.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/util/tests/traits.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/simstate.cpp.o -MF CMakeFiles/nblib-integration-test.dir/simstate.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/simstate.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/simstate.cpp +[ 91%] Built target mdrun-simulator-comparison-test /usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/commandline/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-pme-test.dir/link.txt --verbose=1 make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/tests/cmdlinehelpmodule.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/tests/cmdlinemodulemanager.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-mpi-test.dir/link.d "CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 87%] Built target mdrun-mpi-test -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/tests/cmdlinemodulemanagertest.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/tests/cmdlineparser.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-tpr-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-mpi-pme-test.dir/link.d "CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o" "CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-pme-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 87%] Built target mdrun-mpi-pme-test -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/tests/cmdlineprogramcontext.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-test.dir/link.txt --verbose=1 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 87%] Built target nblib-tpr-test -cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem 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/build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi-test.dir/link.txt --verbose=1 /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-coupling-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include 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-Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o -MF CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/tests/mdmodulesnotifier.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-replex-test.dir/link.d "CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 87%] Built target mdrun-multisim-replex-test -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-tpr-test.dir/link.d "CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o" "CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-tpr-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 87%] Built target mdrun-coordination-constraints-test -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -MF CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/tests/threadaffinity.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +[ 91%] Built target nblib-tpr-test /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/DependInfo.cmake "--color=" -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-coupling-test.dir/link.d "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-coupling-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-basic-test.dir/link.d "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-basic-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 87%] Built target mdrun-coordination-coupling-test make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build -/usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o -MF CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o.d -o CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/tests/threadaffinity_mpi.cpp -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' -cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/DependInfo.cmake "--color=" -[ 87%] Built target mdrun-coordination-basic-test +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o -MF CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o.d -o CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/plumed/tests/plumedTestUtils.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxapi-test.dir/link.d "CMakeFiles/gmxapi-test.dir/restraint.cpp.o" "CMakeFiles/gmxapi-test.dir/runner.cpp.o" "CMakeFiles/gmxapi-test.dir/status.cpp.o" "CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o" "CMakeFiles/gmxapi-test.dir/system.cpp.o" "CMakeFiles/gmxapi-test.dir/version.cpp.o" "CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/gmxapi-test ../../../../lib/libtestutils.a ../../../../lib/libgmxapi.so.0.4.0 ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +[ 91%] Built target gmxapi-test /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -/usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/onlinehelp/tests/helpformat.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o -MF CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o.d -o CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/tests/analysisdata.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxapi-test.dir/link.d "CMakeFiles/gmxapi-test.dir/restraint.cpp.o" "CMakeFiles/gmxapi-test.dir/runner.cpp.o" "CMakeFiles/gmxapi-test.dir/status.cpp.o" "CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o" "CMakeFiles/gmxapi-test.dir/system.cpp.o" "CMakeFiles/gmxapi-test.dir/version.cpp.o" "CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/gmxapi-test ../../../../lib/libtestutils.a ../../../../lib/libgmxapi.so.0.4.0 ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-fep-test.dir/link.d "CMakeFiles/mdrun-fep-test.dir/expandedensemble.cpp.o" "CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o" "CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-fep-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-simulator-comparison-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/onlinehelp/tests/helpmanager.cpp -[ 87%] Built target gmxapi-test +[ 92%] Built target mdrun-fep-test +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/arraydata.cpp.o -MF CMakeFiles/analysisdata-test.dir/arraydata.cpp.o.d -o CMakeFiles/analysisdata-test.dir/arraydata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/tests/arraydata.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-vsites-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF 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/usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +[ 92%] Built target mdrun-vsites-test +cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include 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cmake_link_script CMakeFiles/nblib-util-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include 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-Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/arraydata.cpp.o -MF CMakeFiles/analysisdata-test.dir/arraydata.cpp.o.d -o CMakeFiles/analysisdata-test.dir/arraydata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/tests/arraydata.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src 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'/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/moduletest.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/utility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/utility-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/angle.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/util/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-util-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-util-test.dir/link.d "CMakeFiles/nblib-util-test.dir/setup.cpp.o" "CMakeFiles/nblib-util-test.dir/traits.cpp.o" "CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-util-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.d "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-equivalence-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +[ 93%] Built target mdrun-multisim-replex-equivalence-test +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/angle.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -MF CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/tests/threadaffinity.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.cpp -[ 87%] Built target nblib-util-test -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/onlinehelp/tests/helpwritercontext.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/selection/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/selection-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-simulator-comparison-test.dir/link.d "CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o" "CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-simulator-comparison-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/cmdlinerunner.cpp -[ 87%] Built target mdrun-simulator-comparison-test +cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integrator-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests/calculator.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/distance.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-rotation-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integration-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/selection-test.dir/link.d "CMakeFiles/selection-test.dir/indexutil.cpp.o" "CMakeFiles/selection-test.dir/nbsearch.cpp.o" "CMakeFiles/selection-test.dir/poscalc.cpp.o" "CMakeFiles/selection-test.dir/selectioncollection.cpp.o" "CMakeFiles/selection-test.dir/selectionoption.cpp.o" "CMakeFiles/selection-test.dir/toputils.cpp.o" "CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/selection-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 88%] Built target selection-test -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/lifetime.cpp.o -MF CMakeFiles/analysisdata-test.dir/lifetime.cpp.o.d -o CMakeFiles/analysisdata-test.dir/lifetime.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/tests/lifetime.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/dssp.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-vsites-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-rotation-test.dir/link.d "CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o" "CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-rotation-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-pull-test.dir/link.d "CMakeFiles/mdrun-pull-test.dir/pull.cpp.o" "CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-pull-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +[ 93%] Built target mdrun-pull-test +cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY 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/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o -MF 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-DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem 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-I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests/transformations.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integration-test.dir/link.txt --verbose=1 +cd 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-I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem 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-Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-integration-test.dir/link.d "CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o" "CMakeFiles/nblib-integration-test.dir/simstate.cpp.o" "CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integration-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 88%] Built target mdrun-rotation-test -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -[ 88%] Built target nblib-integration-test -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/freevolume.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integrator-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-vsites-test.dir/link.d "CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o" "CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-vsites-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/gyrate.cpp -[ 88%] Built target mdrun-vsites-test +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/tests/cmdlineparser.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-mpi-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/hbond.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrunutility-mpi-test.dir/link.d "CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o" "CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +[ 94%] Built target mdrunutility-mpi-test cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/msd.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/histogram.cpp.o -MF CMakeFiles/analysisdata-test.dir/histogram.cpp.o.d -o CMakeFiles/analysisdata-test.dir/histogram.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/tests/histogram.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrunutility-test.dir/link.d "CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o" "CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o" "CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +[ 94%] Built target mdrunutility-test cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/pairdist.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/plumed_md-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/rdf.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-integrator-test.dir/link.d "CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o" "CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integrator-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 88%] Built target nblib-integrator-test cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/sasa.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/plumed_md-test.dir/link.d "CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o" "CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o" "CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/plumed_md-test ../../../../../lib/libtestutils.a ../../../../../lib/libmdrun_test_infrastructure.a -ldl ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +[ 94%] Built target plumed_md-test cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/select.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/unionfind.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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"CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o" "CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o" "CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 88%] Built target mdrunutility-test -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/onlinehelp-test.dir/link.d "CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o" "CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/onlinehelp-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-fep-test.dir/link.txt --verbose=1 -[ 89%] Built target onlinehelp-test 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/usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 91%] Built target mdrun-fep-test -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrunutility-mpi-test.dir/link.d "CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o" "CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 92%] Built target mdrunutility-mpi-test -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/plumed_md-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/commandline/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/commandline-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/plumed_md-test.dir/link.d "CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o" "CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o" "CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/plumed_md-test ../../../../../lib/libtestutils.a ../../../../../lib/libmdrun_test_infrastructure.a -ldl ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 92%] Built target plumed_md-test -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/commandline-test.dir/link.d "CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o" "CMakeFiles/commandline-test.dir/filenm.cpp.o" "CMakeFiles/commandline-test.dir/pargs.cpp.o" "CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/commandline-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.d "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-equivalence-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -[ 93%] Built target commandline-test -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 94%] Built target mdrun-multisim-replex-equivalence-test -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/math/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/math-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-pull-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/math-test.dir/link.d "CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o" "CMakeFiles/math-test.dir/boxmatrix.cpp.o" "CMakeFiles/math-test.dir/complex.cpp.o" "CMakeFiles/math-test.dir/coordinatetransformation.cpp.o" "CMakeFiles/math-test.dir/densityfit.cpp.o" "CMakeFiles/math-test.dir/dofit.cpp.o" "CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o" "CMakeFiles/math-test.dir/functions.cpp.o" "CMakeFiles/math-test.dir/gausstransform.cpp.o" "CMakeFiles/math-test.dir/densityfittingforce.cpp.o" "CMakeFiles/math-test.dir/invertmatrix.cpp.o" "CMakeFiles/math-test.dir/matrix.cpp.o" "CMakeFiles/math-test.dir/multidimarray.cpp.o" "CMakeFiles/math-test.dir/neldermead.cpp.o" "CMakeFiles/math-test.dir/optimization.cpp.o" "CMakeFiles/math-test.dir/paddedvector.cpp.o" "CMakeFiles/math-test.dir/vectypes.cpp.o" "CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/math-test ../../../../lib/libtestutils.a 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../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 96%] Built target mdrun-pull-test +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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"CMakeFiles/nblib-setup-test.dir/particletype.cpp.o" "CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o" "CMakeFiles/nblib-setup-test.dir/molecules.cpp.o" "CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o" "CMakeFiles/nblib-setup-test.dir/topology.cpp.o" "CMakeFiles/nblib-setup-test.dir/virials.cpp.o" "CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-setup-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 97%] Built target nblib-setup-test +[ 96%] Built target nblib-setup-test /usr/bin/make -f api/nblib/CMakeFiles/nblib-tests.dir/build.make api/nblib/CMakeFiles/nblib-tests.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/CMakeFiles/nblib-tests.dir/DependInfo.cmake "--color=" @@ -6850,18 +6882,22 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib-tests.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 97%] Built target nblib-tests +[ 96%] Built target nblib-tests cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/analysisdata-test.dir/link.d "CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o" "CMakeFiles/analysisdata-test.dir/arraydata.cpp.o" "CMakeFiles/analysisdata-test.dir/average.cpp.o" "CMakeFiles/analysisdata-test.dir/histogram.cpp.o" "CMakeFiles/analysisdata-test.dir/lifetime.cpp.o" "CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/analysisdata-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 97%] Built target analysisdata-test -cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-listed-forces-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-listed-forces-test.dir/link.d "CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-listed-forces-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +[ 96%] Built target analysisdata-test +cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/commandline/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/commandline-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/commandline-test.dir/link.d "CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o" "CMakeFiles/commandline-test.dir/filenm.cpp.o" "CMakeFiles/commandline-test.dir/pargs.cpp.o" "CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/commandline-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 98%] Built target nblib-listed-forces-test +[ 97%] Built target commandline-test cd /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/trajectoryanalysis-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-listed-forces-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now 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../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +[100%] Built target nblib-listed-forces-test [100%] Built target trajectoryanalysis-test /usr/bin/make -f CMakeFiles/tests.dir/build.make CMakeFiles/tests.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' @@ -6915,7 +6951,7 @@ 1: 1: 1: There were 2 NOTEs -1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerRestrainedMD.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 1: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 1: @@ -6929,7 +6965,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -36709016 +1: Setting the LD random seed to -138076253 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -6954,10 +6990,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.526 0.263 200.0 +1: Time: 0.038 0.019 199.1 1: (ns/day) (hour/ns) -1: Performance: 1.925 12.467 -1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (921 ms) +1: Performance: 26.576 0.903 +1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (583 ms) 1: [ RUN ] GmxApiTest.RunnerBasicMD 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -6976,7 +7012,7 @@ 1: 1: 1: There were 2 NOTEs -1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerBasicMD.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 1: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 1: @@ -6990,7 +7026,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -26642 +1: Setting the LD random seed to -604016681 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -7015,10 +7051,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.045 0.023 199.6 +1: Time: 0.050 0.025 199.2 1: (ns/day) (hour/ns) -1: Performance: 22.394 1.072 -1: [ OK ] GmxApiTest.RunnerBasicMD (286 ms) +1: Performance: 20.134 1.192 +1: [ OK ] GmxApiTest.RunnerBasicMD (652 ms) 1: [ RUN ] GmxApiTest.RunnerReinitialize 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -7037,7 +7073,7 @@ 1: 1: 1: There were 2 NOTEs -1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 1: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 1: @@ -7055,7 +7091,7 @@ 1: 1: Received the remote INT/TERM signal, stopping within 200 steps 1: -1: Setting the LD random seed to -8658945 +1: Setting the LD random seed to 2113400414 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -7080,10 +7116,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.021 0.011 198.8 +1: Time: 2.022 1.011 200.0 1: (ns/day) (hour/ns) -1: Performance: 334.855 0.072 -1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +1: Performance: 3.506 6.846 +1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 1: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 1: @@ -7101,10 +7137,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.025 0.012 199.1 +1: Time: 3.988 1.994 200.0 1: (ns/day) (hour/ns) -1: Performance: 287.052 0.084 -1: [ OK ] GmxApiTest.RunnerReinitialize (270 ms) +1: Performance: 1.777 13.504 +1: [ OK ] GmxApiTest.RunnerReinitialize (3736 ms) 1: [ RUN ] GmxApiTest.RunnerChainedMD 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -7123,7 +7159,7 @@ 1: 1: 1: There were 2 NOTEs -1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 1: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 1: @@ -7137,7 +7173,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to 129892219 +1: Setting the LD random seed to -1250435671 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -7162,14 +7198,14 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.021 0.010 198.8 +1: Time: 2.764 1.382 200.0 1: (ns/day) (hour/ns) -1: Performance: 48.636 0.493 +1: Performance: 0.366 65.513 1: trr version: GMX_trn_file (single precision) 1: 1: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 1: Setting nsteps to 4 -1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 1: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 1: @@ -7204,11 +7240,11 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.026 0.013 199.5 +1: Time: 0.484 0.242 199.9 1: (ns/day) (hour/ns) -1: Performance: 39.329 0.610 +1: Performance: 2.092 11.472 1: -1: [ OK ] GmxApiTest.RunnerChainedMD (274 ms) +1: [ OK ] GmxApiTest.RunnerChainedMD (2326 ms) 1: [ RUN ] GmxApiTest.Status 1: [ OK ] GmxApiTest.Status (0 ms) 1: [ RUN ] GmxApiTest.ApiRunnerStopSignalClient @@ -7229,7 +7265,7 @@ 1: 1: 1: There were 2 NOTEs -1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 1: Changing nstlist from 10 to 1, rlist from 1.057 to 1 1: @@ -7243,7 +7279,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 4 steps, 0.0 ps. -1: Setting the LD random seed to 1843214263 +1: Setting the LD random seed to -856719633 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -7268,10 +7304,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.037 0.019 199.3 +1: Time: 3.051 1.526 200.0 1: (ns/day) (hour/ns) -1: Performance: 45.377 0.529 -1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +1: Performance: 0.553 43.395 +1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 1: Overriding nsteps with value passed on the command line: 4 steps, 0.00781 ps 1: Changing nstlist from 10 to 1, rlist from 1.057 to 1 @@ -7289,10 +7325,10 @@ 1: 4 steps, 0.0 ps. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.045 0.023 199.6 +1: Time: 0.232 0.116 199.8 1: (ns/day) (hour/ns) -1: Performance: 14.943 1.606 -1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (309 ms) +1: Performance: 2.907 8.256 +1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (2198 ms) 1: [ RUN ] GmxApiTest.SystemConstruction 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -7311,7 +7347,7 @@ 1: 1: 1: There were 2 NOTEs -1: Setting the LD random seed to -1612780421 +1: Setting the LD random seed to 1896316863 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -7332,17 +7368,17 @@ 1: Note that mdrun will redetermine rlist based on the actual pair-list setup 1: 1: This run will generate roughly 0 Mb of data -1: [ OK ] GmxApiTest.SystemConstruction (221 ms) +1: [ OK ] GmxApiTest.SystemConstruction (596 ms) 1: [ RUN ] GmxApiTest.SaneVersionComparisons 1: [ OK ] GmxApiTest.SaneVersionComparisons (0 ms) 1: [ RUN ] GmxApiTest.VersionNamed0_1_Features 1: [ OK ] GmxApiTest.VersionNamed0_1_Features (0 ms) -1: [----------] 9 tests from GmxApiTest (2284 ms total) +1: [----------] 9 tests from GmxApiTest (10094 ms total) 1: 1: [----------] Global test environment tear-down -1: [==========] 9 tests from 1 test suite ran. (2306 ms total) +1: [==========] 9 tests from 1 test suite ran. (10153 ms total) 1: [ PASSED ] 9 tests. - 1/92 Test #1: GmxapiExternalInterfaceTests .............. Passed 2.32 sec + 1/92 Test #1: GmxapiExternalInterfaceTests .............. Passed 10.18 sec test 2 Start 2: GmxapiInternalInterfaceTests @@ -7370,7 +7406,7 @@ 2: 2: 2: There were 2 NOTEs -2: Setting the LD random seed to -71409669 +2: Setting the LD random seed to -276824770 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: @@ -7391,7 +7427,7 @@ 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data -2: [ OK ] GmxApiTest.BuildApiWorkflowImpl (219 ms) +2: [ OK ] GmxApiTest.BuildApiWorkflowImpl (623 ms) 2: [ RUN ] GmxApiTest.CreateApiWorkflow 2: Generating 1-4 interactions: fudge = 0.5 2: @@ -7410,7 +7446,7 @@ 2: 2: 2: There were 2 NOTEs -2: Setting the LD random seed to 1567257855 +2: Setting the LD random seed to -1713382401 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: @@ -7431,13 +7467,13 @@ 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data -2: [ OK ] GmxApiTest.CreateApiWorkflow (205 ms) -2: [----------] 2 tests from GmxApiTest (425 ms total) +2: [ OK ] GmxApiTest.CreateApiWorkflow (408 ms) +2: [----------] 2 tests from GmxApiTest (1032 ms total) 2: 2: [----------] Global test environment tear-down -2: [==========] 2 tests from 1 test suite ran. (448 ms total) +2: [==========] 2 tests from 1 test suite ran. (1054 ms total) 2: [ PASSED ] 2 tests. - 2/92 Test #2: GmxapiInternalInterfaceTests .............. Passed 0.46 sec + 2/92 Test #2: GmxapiInternalInterfaceTests .............. Passed 1.07 sec test 3 Start 3: NbLibListedForcesTests @@ -7462,8 +7498,8 @@ 3: [ RUN ] NBlibTest.EndToEndListedComparison 3: [ OK ] NBlibTest.EndToEndListedComparison (0 ms) 3: [ RUN ] NBlibTest.shiftForcesAreCorrect -3: [ OK ] NBlibTest.shiftForcesAreCorrect (13 ms) -3: [----------] 8 tests from NBlibTest (14 ms total) +3: [ OK ] NBlibTest.shiftForcesAreCorrect (22 ms) +3: [----------] 8 tests from NBlibTest (22 ms total) 3: 3: [----------] 1 test from Kernels 3: [ RUN ] Kernels.HarmonicScalarKernelCanCompute @@ -7490,7 +7526,7 @@ 3: [ OK ] ThreeCenter.ListedForcesQuarticAngleTest (0 ms) 3: [ RUN ] ThreeCenter.ListedForcesRestrictedAngleTest 3: [ OK ] ThreeCenter.ListedForcesRestrictedAngleTest (0 ms) -3: [----------] 7 tests from ThreeCenter (1 ms total) +3: [----------] 7 tests from ThreeCenter (0 ms total) 3: 3: [----------] 5 tests from TwoCenter 3: [ RUN ] TwoCenter.ListedForcesHarmonicBondTest @@ -7516,12 +7552,12 @@ 3: [ OK ] ListedExampleData.CanReduceForces (0 ms) 3: [ RUN ] ListedExampleData.CanReduceEnergies 3: [ OK ] ListedExampleData.CanReduceEnergies (0 ms) -3: [----------] 5 tests from ListedExampleData (1 ms total) +3: [----------] 5 tests from ListedExampleData (0 ms total) 3: 3: [----------] 1 test from LinearChainDataFixture 3: [ RUN ] LinearChainDataFixture.Multithreading -3: [ OK ] LinearChainDataFixture.Multithreading (0 ms) -3: [----------] 1 test from LinearChainDataFixture (0 ms total) +3: [ OK ] LinearChainDataFixture.Multithreading (2 ms) +3: [----------] 1 test from LinearChainDataFixture (2 ms total) 3: 3: [----------] 2 tests from ListedShims 3: [ RUN ] ListedShims.ParameterConversion @@ -7601,9 +7637,9 @@ 3: [----------] 1 test from ListedTransformations (0 ms total) 3: 3: [----------] Global test environment tear-down -3: [==========] 44 tests from 22 test suites ran. (19 ms total) +3: [==========] 44 tests from 22 test suites ran. (28 ms total) 3: [ PASSED ] 44 tests. - 3/92 Test #3: NbLibListedForcesTests .................... Passed 0.03 sec + 3/92 Test #3: NbLibListedForcesTests .................... Passed 0.05 sec test 4 Start 4: NbLibSamplesTestArgon @@ -7614,7 +7650,7 @@ 4: final forces on particle 0: x -0.412993 y -1.098256 z -0.113191 4: initial position of particle 0: x 0.794000 y 1.439000 z 0.610000 4: final position of particle 0: x 0.789162 y 1.271508 z 0.819867 - 4/92 Test #4: NbLibSamplesTestArgon ..................... Passed 0.01 sec + 4/92 Test #4: NbLibSamplesTestArgon ..................... Passed 0.02 sec test 5 Start 5: NbLibSamplesTestMethaneWater @@ -7623,7 +7659,7 @@ 5: Test timeout computed to be: 1500 5: initial position of particle 0: x 0.005000 y 0.600000 z 0.244000 5: final position of particle 9: x 77.358398 y 5.324913 z -80.600098 - 5/92 Test #5: NbLibSamplesTestMethaneWater .............. Passed 0.01 sec + 5/92 Test #5: NbLibSamplesTestMethaneWater .............. Passed 0.02 sec test 6 Start 6: NbLibUtilTests @@ -7676,7 +7712,7 @@ 6: [----------] Global test environment tear-down 6: [==========] 16 tests from 2 test suites ran. (0 ms total) 6: [ PASSED ] 16 tests. - 6/92 Test #6: NbLibUtilTests ............................ Passed 0.01 sec + 6/92 Test #6: NbLibUtilTests ............................ Passed 0.02 sec test 7 Start 7: NbLibSetupTests @@ -7813,7 +7849,7 @@ 7: [----------] Global test environment tear-down 7: [==========] 57 tests from 3 test suites ran. (2 ms total) 7: [ PASSED ] 57 tests. - 7/92 Test #7: NbLibSetupTests ........................... Passed 0.04 sec + 7/92 Test #7: NbLibSetupTests ........................... Passed 0.10 sec test 8 Start 8: NbLibTprTests @@ -7858,7 +7894,7 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.SimDBTprIsCreated (7 ms) +8: [ OK ] TprReaderTest.SimDBTprIsCreated (28 ms) 8: [ RUN ] TprReaderTest.Spc2Reads 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests/Testing/Temporary/TprReaderTest_Spc2Reads_input.mdp]: @@ -7904,7 +7940,7 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.Spc2Reads (5 ms) +8: [ OK ] TprReaderTest.Spc2Reads (18 ms) 8: [ RUN ] TprReaderTest.ArgonImportedDataIsCorrect 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests/Testing/Temporary/TprReaderTest_ArgonImportedDataIsCorrect_input.mdp]: @@ -7940,7 +7976,7 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.ArgonImportedDataIsCorrect (3 ms) +8: [ OK ] TprReaderTest.ArgonImportedDataIsCorrect (51 ms) 8: [ RUN ] TprReaderTest.FCfromTprDataWorks 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/tests/Testing/Temporary/TprReaderTest_FCfromTprDataWorks_input.mdp]: @@ -7976,13 +8012,13 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.FCfromTprDataWorks (3 ms) -8: [----------] 4 tests from TprReaderTest (20 ms total) +8: [ OK ] TprReaderTest.FCfromTprDataWorks (36 ms) +8: [----------] 4 tests from TprReaderTest (135 ms total) 8: 8: [----------] Global test environment tear-down -8: [==========] 4 tests from 1 test suite ran. (39 ms total) +8: [==========] 4 tests from 1 test suite ran. (189 ms total) 8: [ PASSED ] 4 tests. - 8/92 Test #8: NbLibTprTests ............................. Passed 0.05 sec + 8/92 Test #8: NbLibTprTests ............................. Passed 0.21 sec test 9 Start 9: NbLibIntegrationTests @@ -7995,7 +8031,7 @@ 9: [ RUN ] NBlibTest.GmxForceCalculatorCanCompute 9: [ OK ] NBlibTest.GmxForceCalculatorCanCompute (0 ms) 9: [ RUN ] NBlibTest.ArgonVirialsAreCorrect -9: [ OK ] NBlibTest.ArgonVirialsAreCorrect (0 ms) +9: [ OK ] NBlibTest.ArgonVirialsAreCorrect (1 ms) 9: [ RUN ] NBlibTest.ArgonEnergiesAreCorrect 9: [ OK ] NBlibTest.ArgonEnergiesAreCorrect (0 ms) 9: [ RUN ] NBlibTest.SpcMethanolEnergiesAreCorrect @@ -8009,7 +8045,7 @@ 9: [ RUN ] NBlibTest.UpdateChangesForces 9: [ OK ] NBlibTest.UpdateChangesForces (0 ms) 9: [ RUN ] NBlibTest.ArgonOplsaForcesAreCorrect -9: [ OK ] NBlibTest.ArgonOplsaForcesAreCorrect (0 ms) +9: [ OK ] NBlibTest.ArgonOplsaForcesAreCorrect (4 ms) 9: [ RUN ] NBlibTest.ArgonGromos43A1ForcesAreCorrect 9: [ OK ] NBlibTest.ArgonGromos43A1ForcesAreCorrect (0 ms) 9: [ RUN ] NBlibTest.CanConstructSimulationState @@ -8032,12 +8068,12 @@ 9: [ OK ] NBlibTest.SimulationStateHasCorrectCoordinates (0 ms) 9: [ RUN ] NBlibTest.SimulationStateHasCorrectVelocities 9: [ OK ] NBlibTest.SimulationStateHasCorrectVelocities (0 ms) -9: [----------] 20 tests from NBlibTest (5 ms total) +9: [----------] 20 tests from NBlibTest (12 ms total) 9: 9: [----------] Global test environment tear-down -9: [==========] 20 tests from 1 test suite ran. (5 ms total) +9: [==========] 20 tests from 1 test suite ran. (12 ms total) 9: [ PASSED ] 20 tests. - 9/92 Test #9: NbLibIntegrationTests ..................... Passed 0.02 sec + 9/92 Test #9: NbLibIntegrationTests ..................... Passed 0.04 sec test 10 Start 10: NbLibIntegratorTests @@ -8054,7 +8090,7 @@ 10: [----------] Global test environment tear-down 10: [==========] 1 test from 1 test suite ran. (0 ms total) 10: [ PASSED ] 1 test. -10/92 Test #10: NbLibIntegratorTests ...................... Passed 0.01 sec +10/92 Test #10: NbLibIntegratorTests ...................... Passed 0.02 sec test 11 Start 11: TestUtilsUnitTests @@ -8140,7 +8176,7 @@ 11: [ RUN ] ReferenceDataTest.CheckSequenceArrayRefHandlesSequenceOfCustomData 11: [ OK ] ReferenceDataTest.CheckSequenceArrayRefHandlesSequenceOfCustomData (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesIncorrectData -11: [ OK ] ReferenceDataTest.HandlesIncorrectData (1 ms) +11: [ OK ] ReferenceDataTest.HandlesIncorrectData (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesIncorrectDataType 11: [ OK ] ReferenceDataTest.HandlesIncorrectDataType (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesMissingData @@ -8193,7 +8229,7 @@ 11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries 11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries (0 ms) -11: [----------] 37 tests from ReferenceDataTest (8 ms total) +11: [----------] 37 tests from ReferenceDataTest (7 ms total) 11: 11: [----------] 7 tests from FloatingPointDifferenceTest 11: [ RUN ] FloatingPointDifferenceTest.HandlesEqualValues @@ -8235,9 +8271,9 @@ 11: [----------] 4 tests from XvgTests (1 ms total) 11: 11: [----------] Global test environment tear-down -11: [==========] 75 tests from 7 test suites ran. (12 ms total) +11: [==========] 75 tests from 7 test suites ran. (11 ms total) 11: [ PASSED ] 75 tests. -11/92 Test #11: TestUtilsUnitTests ........................ Passed 0.02 sec +11/92 Test #11: TestUtilsUnitTests ........................ Passed 0.03 sec test 12 Start 12: TestUtilsMpiUnitTests @@ -8248,13 +8284,13 @@ 12: [----------] Global test environment set-up. 12: [----------] 1 test from MpiSelfTest 12: [ RUN ] MpiSelfTest.Runs -12: [ OK ] MpiSelfTest.Runs (0 ms) -12: [----------] 1 test from MpiSelfTest (0 ms total) +12: [ OK ] MpiSelfTest.Runs (3 ms) +12: [----------] 1 test from MpiSelfTest (3 ms total) 12: 12: [----------] Global test environment tear-down -12: [==========] 1 test from 1 test suite ran. (0 ms total) +12: [==========] 1 test from 1 test suite ran. (3 ms total) 12: [ PASSED ] 1 test. -12/92 Test #12: TestUtilsMpiUnitTests ..................... Passed 0.01 sec +12/92 Test #12: TestUtilsMpiUnitTests ..................... Passed 0.03 sec test 13 Start 13: UtilityUnitTests @@ -8942,7 +8978,7 @@ 13: [ OK ] TreeValueTransformTest.ScopedTransformRules (0 ms) 13: [ RUN ] TreeValueTransformTest.CanAssignUserMultiValue 13: [ OK ] TreeValueTransformTest.CanAssignUserMultiValue (0 ms) -13: [----------] 7 tests from TreeValueTransformTest (0 ms total) +13: [----------] 7 tests from TreeValueTransformTest (1 ms total) 13: 13: [----------] 1 test from TreeValueTransformErrorTest 13: [ RUN ] TreeValueTransformErrorTest.ConversionError @@ -8985,7 +9021,7 @@ 13: [ OK ] LoggerTest.LogsToMultipleFiles (0 ms) 13: [ RUN ] LoggerTest.LogsToStreamAndFile 13: [ OK ] LoggerTest.LogsToStreamAndFile (0 ms) -13: [----------] 7 tests from LoggerTest (1 ms total) +13: [----------] 7 tests from LoggerTest (2 ms total) 13: 13: [----------] 7 tests from MessageStringCollectorTest 13: [ RUN ] MessageStringCollectorTest.CanAddAndClearMessagesNoContext @@ -9279,7 +9315,7 @@ 13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/9 (0 ms) 13: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/10 13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/10 (0 ms) -13: [----------] 11 tests from WithInputPaths/PathSearchTest (0 ms total) +13: [----------] 11 tests from WithInputPaths/PathSearchTest (1 ms total) 13: 13: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest 13: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/0 @@ -9299,12 +9335,12 @@ 13: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest (0 ms total) 13: 13: [----------] Global test environment tear-down -13: [==========] 420 tests from 65 test suites ran. (8 ms total) +13: [==========] 420 tests from 65 test suites ran. (13 ms total) 13: [ PASSED ] 420 tests. 13: 13: YOU HAVE 1 DISABLED TEST 13: -13/92 Test #13: UtilityUnitTests .......................... Passed 0.03 sec +13/92 Test #13: UtilityUnitTests .......................... Passed 0.06 sec test 14 Start 14: UtilityMpiUnitTests @@ -9315,15 +9351,15 @@ 14: [----------] Global test environment set-up. 14: [----------] 2 tests from PhysicalNodeCommunicatorTest 14: [ RUN ] PhysicalNodeCommunicatorTest.CanConstruct -14: [ OK ] PhysicalNodeCommunicatorTest.CanConstruct (0 ms) +14: [ OK ] PhysicalNodeCommunicatorTest.CanConstruct (2 ms) 14: [ RUN ] PhysicalNodeCommunicatorTest.CanCallBarrier 14: [ OK ] PhysicalNodeCommunicatorTest.CanCallBarrier (0 ms) -14: [----------] 2 tests from PhysicalNodeCommunicatorTest (0 ms total) +14: [----------] 2 tests from PhysicalNodeCommunicatorTest (2 ms total) 14: 14: [----------] Global test environment tear-down -14: [==========] 2 tests from 1 test suite ran. (0 ms total) +14: [==========] 2 tests from 1 test suite ran. (3 ms total) 14: [ PASSED ] 2 tests. -14/92 Test #14: UtilityMpiUnitTests ....................... Passed 0.01 sec +14/92 Test #14: UtilityMpiUnitTests ....................... Passed 0.03 sec test 15 Start 15: GmxlibTests @@ -9350,7 +9386,7 @@ 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/7 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/7 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/8 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/8 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/8 (1 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/9 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/9 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/10 @@ -9368,7 +9404,7 @@ 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/16 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/16 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/17 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/17 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/17 (1 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/18 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/18 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/19 @@ -9396,7 +9432,7 @@ 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/30 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/30 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/31 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/31 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/31 (1 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/32 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/32 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/33 @@ -9432,7 +9468,7 @@ 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/48 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/48 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/49 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/49 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/49 (1 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/50 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/50 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/51 @@ -9440,7 +9476,7 @@ 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/52 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/52 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/53 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/53 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/53 (1 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/54 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/54 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/55 @@ -9448,7 +9484,7 @@ 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/56 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/56 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/57 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/57 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/57 (1 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/58 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/58 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/59 @@ -9464,20 +9500,20 @@ 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/64 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/64 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/65 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/65 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/65 (1 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/66 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/66 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/67 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/67 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/68 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/68 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/68 (1 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/69 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/69 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/70 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/70 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/71 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/71 (0 ms) -15: [----------] 72 tests from NBInteraction/NonbondedFepTest (10 ms total) +15: [----------] 72 tests from NBInteraction/NonbondedFepTest (27 ms total) 15: 15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest 15: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/0 @@ -9492,12 +9528,12 @@ 15: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/4 (0 ms) 15: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/5 15: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/5 (0 ms) -15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest (0 ms total) +15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest (1 ms total) 15: 15: [----------] Global test environment tear-down -15: [==========] 78 tests from 2 test suites ran. (11 ms total) +15: [==========] 78 tests from 2 test suites ran. (28 ms total) 15: [ PASSED ] 78 tests. -15/92 Test #15: GmxlibTests ............................... Passed 0.03 sec +15/92 Test #15: GmxlibTests ............................... Passed 0.08 sec test 16 Start 16: MdlibUnitTest @@ -9552,7 +9588,7 @@ 16: [ OK ] PrEbinTest.HandlesAverages (0 ms) 16: [ RUN ] PrEbinTest.HandlesEmptyAverages 16: [ OK ] PrEbinTest.HandlesEmptyAverages (0 ms) -16: [----------] 2 tests from PrEbinTest (1 ms total) +16: [----------] 2 tests from PrEbinTest (0 ms total) 16: 16: [----------] 3 tests from EnergyDriftTracker 16: [ RUN ] EnergyDriftTracker.emptyWorks @@ -9663,9 +9699,9 @@ 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (5 ms) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (8 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (4 ms) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (7 ms) 16: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/0 16: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/0 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/1 @@ -9694,12 +9730,12 @@ 16: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/12 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/13 16: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/13 (0 ms) -16: [----------] 28 tests from WithParameters/ConstraintsTest (14 ms total) +16: [----------] 28 tests from WithParameters/ConstraintsTest (20 ms total) 16: 16: [----------] 11 tests from WithParameters/EnergyOutputTest 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/0 16: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_0.edr as single precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (1 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (208 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/1 16: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_1.edr as single precision energy file 16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/1 (0 ms) @@ -9713,13 +9749,13 @@ 16: Reading energy frame 0 time 10.100 Reading energy frame 1 time 27.500 Reading energy frame 2 time 44.900 Reading energy frame 3 time 62.300 Reading energy frame 4 time 79.700 Reading energy frame 5 time 97.100 Reading energy frame 6 time 114.500 Reading energy frame 7 time 131.900 Reading energy frame 8 time 149.300 Reading energy frame 9 time 166.700 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (5 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/5 16: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_5.edr as single precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (2 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (1 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/6 16: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_6.edr as single precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/6 (2 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/6 (1 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/7 16: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_7.edr as single precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/7 (2 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/7 (1 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/8 16: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_8.edr as single precision energy file 16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/8 (1 ms) @@ -9729,7 +9765,7 @@ 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/10 16: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_10.edr as single precision energy file 16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/10 (1 ms) -16: [----------] 11 tests from WithParameters/EnergyOutputTest (20 ms total) +16: [----------] 11 tests from WithParameters/EnergyOutputTest (225 ms total) 16: 16: [----------] 24 tests from SimpleTests/CalculateAcceptanceWeightSimple 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/0 @@ -9897,7 +9933,7 @@ 16: [ OK ] WithParameters/LangevinTest.SimpleIntegration/15 (0 ms) 16: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/16 16: [ OK ] WithParameters/LangevinTest.SimpleIntegration/16 (0 ms) -16: [----------] 17 tests from WithParameters/LangevinTest (3 ms total) +16: [----------] 17 tests from WithParameters/LangevinTest (2 ms total) 16: 16: [----------] 16 tests from WithParameters/LeapFrogTest 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/0 @@ -9913,7 +9949,7 @@ 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/5 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (1 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/6 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (2 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (4 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/7 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/7 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/8 @@ -9921,18 +9957,18 @@ 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/9 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/9 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/10 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/10 (0 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/10 (1 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/11 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/11 (0 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/11 (1 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/12 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/12 (0 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/12 (1 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/13 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (0 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (1 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/14 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (0 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (1 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/15 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (1 ms) -16: [----------] 16 tests from WithParameters/LeapFrogTest (13 ms total) +16: [----------] 16 tests from WithParameters/LeapFrogTest (16 ms total) 16: 16: [----------] 140 tests from Cubic/ParrRahmTest 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__100 @@ -10247,7 +10283,7 @@ 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__100 (1 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1e_07 @@ -10498,7 +10534,7 @@ 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from Rectilinear/ParrRahmTest (15 ms total) +16: [----------] 140 tests from Rectilinear/ParrRahmTest (8 ms total) 16: 16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__100 @@ -10654,7 +10690,7 @@ 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_100 (1 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv__100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1 @@ -10781,7 +10817,7 @@ 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (12 ms total) +16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (8 ms total) 16: 16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__100 @@ -11064,7 +11100,7 @@ 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (11 ms total) +16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (8 ms total) 16: 16: [----------] 140 tests from TruncOct/ParrRahmTest 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__100 @@ -11216,7 +11252,7 @@ 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv_0 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv_0 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv_1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv_1e_07 (2 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv_1 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv_100 @@ -11232,7 +11268,7 @@ 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_1 (1 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__100 @@ -11298,7 +11334,7 @@ 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv__1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_0 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_0 (1 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_0 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_1 @@ -11347,7 +11383,7 @@ 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from TruncOct/ParrRahmTest (16 ms total) +16: [----------] 140 tests from TruncOct/ParrRahmTest (8 ms total) 16: 16: [----------] 140 tests from Other/ParrRahmTest 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__100 @@ -11601,7 +11637,7 @@ 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_1 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_100 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_100 (1 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_2_5_boxv__100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_2_5_boxv__1 @@ -11630,7 +11666,7 @@ 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from Other/ParrRahmTest (11 ms total) +16: [----------] 140 tests from Other/ParrRahmTest (8 ms total) 16: 16: [----------] 13 tests from WithParameters/SettleTest 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/0 @@ -11659,12 +11695,12 @@ 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/11 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/12 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/12 (0 ms) -16: [----------] 13 tests from WithParameters/SettleTest (4 ms total) +16: [----------] 13 tests from WithParameters/SettleTest (6 ms total) 16: 16: [----------] Global test environment tear-down -16: [==========] 1032 tests from 27 test suites ran. (137 ms total) +16: [==========] 1032 tests from 27 test suites ran. (328 ms total) 16: [ PASSED ] 1032 tests. -16/92 Test #16: MdlibUnitTest ............................. Passed 0.22 sec +16/92 Test #16: MdlibUnitTest ............................. Passed 0.48 sec test 17 Start 17: AwhTest @@ -11684,27 +11720,27 @@ 17: 17: [----------] 1 test from BiasTest 17: [ RUN ] BiasTest.DetectsCovering -17: [ OK ] BiasTest.DetectsCovering (0 ms) -17: [----------] 1 test from BiasTest (0 ms total) +17: [ OK ] BiasTest.DetectsCovering (1 ms) +17: [----------] 1 test from BiasTest (1 ms total) 17: 17: [----------] 1 test from biasGridTest 17: [ RUN ] biasGridTest.neighborhood -17: [ OK ] biasGridTest.neighborhood (0 ms) -17: [----------] 1 test from biasGridTest (0 ms total) +17: [ OK ] biasGridTest.neighborhood (1 ms) +17: [----------] 1 test from biasGridTest (1 ms total) 17: 17: [----------] 2 tests from BiasSharingTest 17: [ RUN ] BiasSharingTest.SharingWorks -17: [ OK ] BiasSharingTest.SharingWorks (0 ms) +17: [ OK ] BiasSharingTest.SharingWorks (2 ms) 17: [ RUN ] BiasSharingTest.SharingScalingByMetricWorks -17: [ OK ] BiasSharingTest.SharingScalingByMetricWorks (2 ms) -17: [----------] 2 tests from BiasSharingTest (3 ms total) +17: [ OK ] BiasSharingTest.SharingScalingByMetricWorks (3 ms) +17: [----------] 2 tests from BiasSharingTest (6 ms total) 17: 17: [----------] 2 tests from BiasFepLambdaStateTest 17: [ RUN ] BiasFepLambdaStateTest.DetectsCovering -17: [ OK ] BiasFepLambdaStateTest.DetectsCovering (2 ms) +17: [ OK ] BiasFepLambdaStateTest.DetectsCovering (3 ms) 17: [ RUN ] BiasFepLambdaStateTest.DetectsLargeNegativeForeignEnergy 17: [ OK ] BiasFepLambdaStateTest.DetectsLargeNegativeForeignEnergy (0 ms) -17: [----------] 2 tests from BiasFepLambdaStateTest (2 ms total) +17: [----------] 2 tests from BiasFepLambdaStateTest (3 ms total) 17: 17: [----------] 8 tests from WithParameters/BiasTest 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/0 @@ -11718,7 +11754,7 @@ 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/4 17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/4 (0 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/5 -17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/5 (1 ms) +17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/5 (0 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/6 17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/6 (0 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 @@ -11739,28 +11775,28 @@ 17: 17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (4 ms) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (6 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (3 ms) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (6 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (3 ms) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (6 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (3 ms) -17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (16 ms total) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (6 ms) +17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (26 ms total) 17: 17: [----------] 3 tests from WithParameters/FrictionMetricTest 17: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/0 17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/0 (0 ms) 17: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/1 -17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/1 (0 ms) +17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/1 (1 ms) 17: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/2 -17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (12 ms) -17: [----------] 3 tests from WithParameters/FrictionMetricTest (14 ms total) +17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (19 ms) +17: [----------] 3 tests from WithParameters/FrictionMetricTest (23 ms total) 17: 17: [----------] Global test environment tear-down -17: [==========] 27 tests from 10 test suites ran. (43 ms total) +17: [==========] 27 tests from 10 test suites ran. (68 ms total) 17: [ PASSED ] 27 tests. -17/92 Test #17: AwhTest ................................... Passed 0.06 sec +17/92 Test #17: AwhTest ................................... Passed 0.17 sec test 18 Start 18: DensityFittingAppliedForcesUnitTest @@ -11820,7 +11856,7 @@ 18: [----------] Global test environment tear-down 18: [==========] 18 tests from 4 test suites ran. (1 ms total) 18: [ PASSED ] 18 tests. -18/92 Test #18: DensityFittingAppliedForcesUnitTest ....... Passed 0.01 sec +18/92 Test #18: DensityFittingAppliedForcesUnitTest ....... Passed 0.02 sec test 19 Start 19: QMMMAppliedForcesUnitTest @@ -11865,7 +11901,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 19: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -19: Setting the LD random seed to -268439042 +19: Setting the LD random seed to -1811940393 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: @@ -11878,7 +11914,7 @@ 19: There are: 4 Water residues 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (3 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (6 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.mdp]: @@ -11903,7 +11939,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 19: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -19: Setting the LD random seed to -25232007 +19: Setting the LD random seed to -279577601 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: @@ -11916,7 +11952,7 @@ 19: There are: 4 Water residues 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (2 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (24 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.mdp]: @@ -11941,7 +11977,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 19: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -19: Setting the LD random seed to -8391941 +19: Setting the LD random seed to -8526085 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: @@ -11954,7 +11990,7 @@ 19: There are: 4 Water residues 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (2 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (26 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.mdp]: @@ -11979,7 +12015,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 19: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -19: Setting the LD random seed to -813777965 +19: Setting the LD random seed to -145280705 19: 19: Generated 2145 of the 2145 non-bonded parameter combinations 19: @@ -12001,7 +12037,7 @@ 19: Note that mdrun will redetermine rlist based on the actual pair-list setup 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (7 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (21 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.mdp]: @@ -12037,7 +12073,7 @@ 19: There were 5 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 19: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -19: Setting the LD random seed to -747897985 +19: Setting the LD random seed to -1375732237 19: 19: Generated 2145 of the 2145 non-bonded parameter combinations 19: @@ -12061,7 +12097,7 @@ 19: Note that mdrun will redetermine rlist based on the actual pair-list setup 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (8 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (28 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.RemovingQMVsites 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.mdp]: @@ -12085,7 +12121,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 19: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -19: Setting the LD random seed to 2088492940 +19: Setting the LD random seed to -59310241 19: 19: Generated 3 of the 6 non-bonded parameter combinations 19: @@ -12099,8 +12135,8 @@ 19: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (3 ms) -19: [----------] 7 tests from QMMMTopologyPreprocessorTest (29 ms total) +19: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (6 ms) +19: [----------] 7 tests from QMMMTopologyPreprocessorTest (113 ms total) 19: 19: [----------] 9 tests from QMMMOptionsTest 19: [ RUN ] QMMMOptionsTest.DefaultParameters @@ -12134,9 +12170,9 @@ 19: [----------] 1 test from QMMMTest (0 ms total) 19: 19: [----------] Global test environment tear-down -19: [==========] 21 tests from 5 test suites ran. (31 ms total) +19: [==========] 21 tests from 5 test suites ran. (115 ms total) 19: [ PASSED ] 21 tests. -19/92 Test #19: QMMMAppliedForcesUnitTest ................. Passed 0.04 sec +19/92 Test #19: QMMMAppliedForcesUnitTest ................. Passed 0.14 sec test 20 Start 20: ColvarsAppliedForcesUnitTest @@ -12183,7 +12219,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -20: Setting the LD random seed to 1994882493 +20: Setting the LD random seed to 2138943287 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12196,10 +12232,10 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsOptionsTest.InternalsToKvtAndBack (4 ms) +20: [ OK ] ColvarsOptionsTest.InternalsToKvtAndBack (6 ms) 20: [ RUN ] ColvarsOptionsTest.RetrieveEdrFilename 20: [ OK ] ColvarsOptionsTest.RetrieveEdrFilename (0 ms) -20: [----------] 6 tests from ColvarsOptionsTest (5 ms total) +20: [----------] 6 tests from ColvarsOptionsTest (6 ms total) 20: 20: [----------] 4 tests from ColvarsPreProcessorTest 20: [ RUN ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess @@ -12226,7 +12262,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -20: Setting the LD random seed to -72650849 +20: Setting the LD random seed to -538706017 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12239,7 +12275,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (3 ms) +20: [ OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (21 ms) 20: [ RUN ] ColvarsPreProcessorTest.CheckValuesFourWaters 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.mdp]: @@ -12264,7 +12300,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -20: Setting the LD random seed to -9756693 +20: Setting the LD random seed to -33689603 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12277,7 +12313,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (3 ms) +20: [ OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (8 ms) 20: [ RUN ] ColvarsPreProcessorTest.CheckNestedInputFiles 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.mdp]: @@ -12302,7 +12338,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -20: Setting the LD random seed to -136907907 +20: Setting the LD random seed to -4194373 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12315,7 +12351,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (5 ms) +20: [ OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (16 ms) 20: [ RUN ] ColvarsPreProcessorTest.WrongColvarsInput 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.mdp]: @@ -12340,7 +12376,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -20: Setting the LD random seed to 1461639678 +20: Setting the LD random seed to -1145047066 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12353,8 +12389,8 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.WrongColvarsInput (4 ms) -20: [----------] 4 tests from ColvarsPreProcessorTest (17 ms total) +20: [ OK ] ColvarsPreProcessorTest.WrongColvarsInput (18 ms) +20: [----------] 4 tests from ColvarsPreProcessorTest (64 ms total) 20: 20: [----------] 5 tests from ColvarsForceProviderTest 20: [ RUN ] ColvarsForceProviderTest.CanConstructOrNot @@ -12383,7 +12419,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -20: Setting the LD random seed to 2054418303 +20: Setting the LD random seed to -539005270 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12396,7 +12432,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.SimpleInputs (4 ms) +20: [ OK ] ColvarsForceProviderTest.SimpleInputs (10 ms) 20: [ RUN ] ColvarsForceProviderTest.WrongColvarsInput 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.mdp]: @@ -12421,7 +12457,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -20: Setting the LD random seed to -1291997409 +20: Setting the LD random seed to -13124937 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12434,7 +12470,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.WrongColvarsInput (3 ms) +20: [ OK ] ColvarsForceProviderTest.WrongColvarsInput (18 ms) 20: [ RUN ] ColvarsForceProviderTest.CalculateForces4water 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.mdp]: @@ -12459,7 +12495,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -20: Setting the LD random seed to -1144656029 +20: Setting the LD random seed to -201931092 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12472,7 +12508,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.CalculateForces4water (5 ms) +20: [ OK ] ColvarsForceProviderTest.CalculateForces4water (52 ms) 20: [ RUN ] ColvarsForceProviderTest.CalculateForcesAlanine 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.mdp]: @@ -12497,7 +12533,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -20: Setting the LD random seed to -86082657 +20: Setting the LD random seed to -1380355 20: 20: Generated 2211 of the 2211 non-bonded parameter combinations 20: @@ -12519,13 +12555,13 @@ 20: Note that mdrun will redetermine rlist based on the actual pair-list setup 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (10 ms) -20: [----------] 5 tests from ColvarsForceProviderTest (23 ms total) +20: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (95 ms) +20: [----------] 5 tests from ColvarsForceProviderTest (178 ms total) 20: 20: [----------] Global test environment tear-down -20: [==========] 16 tests from 4 test suites ran. (46 ms total) +20: [==========] 16 tests from 4 test suites ran. (249 ms total) 20: [ PASSED ] 16 tests. -20/92 Test #20: ColvarsAppliedForcesUnitTest .............. Passed 0.06 sec +20/92 Test #20: ColvarsAppliedForcesUnitTest .............. Passed 0.27 sec test 21 Start 21: PlumedAppliedForcesUnitTests @@ -12536,7 +12572,7 @@ 21: [----------] Global test environment set-up. 21: [----------] 8 tests from PlumedOptionsTest 21: [ RUN ] PlumedOptionsTest.defaultConstructor -21: [ OK ] PlumedOptionsTest.defaultConstructor (0 ms) +21: [ OK ] PlumedOptionsTest.defaultConstructor (5 ms) 21: [ RUN ] PlumedOptionsTest.setTimeStep 21: [ OK ] PlumedOptionsTest.setTimeStep (0 ms) 21: [ RUN ] PlumedOptionsTest.setStartingBehavior @@ -12548,7 +12584,7 @@ 21: [ RUN ] PlumedOptionsTest.setEnsembleTemperature_data 21: [ OK ] PlumedOptionsTest.setEnsembleTemperature_data (0 ms) 21: [ RUN ] PlumedOptionsTest.setEnsembleTemperature_notConstant -21: [ OK ] PlumedOptionsTest.setEnsembleTemperature_notConstant (1 ms) +21: [ OK ] PlumedOptionsTest.setEnsembleTemperature_notConstant (0 ms) 21: [ RUN ] PlumedOptionsTest.setTopology 21: 21: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_4water.mdp]: @@ -12675,7 +12711,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_spc_and_methane.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_spc_and_methane.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -21: Setting the LD random seed to -17305697 +21: Setting the LD random seed to 1945369599 21: 21: Generated 10 of the 10 non-bonded parameter combinations 21: @@ -12688,7 +12724,7 @@ 21: There are: 4 Water residues 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to -1677722265 +21: Setting the LD random seed to -419992707 21: 21: Generated 3 of the 3 non-bonded parameter combinations 21: @@ -12708,7 +12744,7 @@ 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to -160177346 +21: Setting the LD random seed to -538448681 21: 21: Generated 1 of the 1 non-bonded parameter combinations 21: @@ -12728,7 +12764,7 @@ 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to -1485052053 +21: Setting the LD random seed to -37915841 21: 21: Generated 1 of the 1 non-bonded parameter combinations 21: @@ -12746,7 +12782,7 @@ 21: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to 2107564031 +21: Setting the LD random seed to -25449537 21: 21: Generated 1 of the 1 non-bonded parameter combinations 21: @@ -12758,7 +12794,7 @@ 21: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to -270534305 +21: Setting the LD random seed to -1058835 21: 21: Generated 331705 of the 331705 non-bonded parameter combinations 21: @@ -12783,13 +12819,13 @@ 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] PlumedOptionsTest.setTopology (265 ms) -21: [----------] 8 tests from PlumedOptionsTest (266 ms total) +21: [ OK ] PlumedOptionsTest.setTopology (562 ms) +21: [----------] 8 tests from PlumedOptionsTest (568 ms total) 21: 21: [----------] Global test environment tear-down -21: [==========] 8 tests from 1 test suite ran. (267 ms total) +21: [==========] 8 tests from 1 test suite ran. (568 ms total) 21: [ PASSED ] 8 tests. -21/92 Test #21: PlumedAppliedForcesUnitTests .............. Passed 0.28 sec +21/92 Test #21: PlumedAppliedForcesUnitTests .............. Passed 0.60 sec test 22 Start 22: PlumedMDTests @@ -12807,15 +12843,15 @@ 22: ./src/gromacs/applied_forces/plumed/tests/plumed_md_test.cpp:92: Skipped 22: The GMX_TEST_PLUMED_KERNEL_IS_AVAILABLE environment variable is not set, and the PLUMED kernel was not found. 22: [ SKIPPED ] SimplePlumedMD/PlumedRun.PlumedDoes/0 (0 ms) -22: [----------] 2 tests from SimplePlumedMD/PlumedRun (0 ms total) +22: [----------] 2 tests from SimplePlumedMD/PlumedRun (1 ms total) 22: 22: [----------] Global test environment tear-down -22: [==========] 2 tests from 1 test suite ran. (20 ms total) +22: [==========] 2 tests from 1 test suite ran. (28 ms total) 22: [ PASSED ] 0 tests. 22: [ SKIPPED ] 2 tests, listed below: 22: [ SKIPPED ] SimplePlumedMD/PlumedRun.PlumedSees/0 22: [ SKIPPED ] SimplePlumedMD/PlumedRun.PlumedDoes/0 -22/92 Test #22: PlumedMDTests ............................. Passed 0.03 sec +22/92 Test #22: PlumedMDTests ............................. Passed 0.04 sec test 23 Start 23: NNPotAppliedForcesUnitTest @@ -12869,7 +12905,7 @@ 23: There were 3 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersFirstInQMRegion_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 23: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersFirstInQMRegion_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -23: Setting the LD random seed to -2924578 +23: Setting the LD random seed to -1076367362 23: 23: Generated 10 of the 10 non-bonded parameter combinations 23: @@ -12882,7 +12918,7 @@ 23: There are: 4 Water residues 23: 23: This run will generate roughly 0 Mb of data -23: [ OK ] NNPotTopologyPreprocessorTest.FourWatersFirstInQMRegion (3 ms) +23: [ OK ] NNPotTopologyPreprocessorTest.FourWatersFirstInQMRegion (14 ms) 23: [ RUN ] NNPotTopologyPreprocessorTest.FourWatersSecondAndFourthInQMRegion 23: 23: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.mdp]: @@ -12907,7 +12943,7 @@ 23: There were 3 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 23: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -23: Setting the LD random seed to -692131905 +23: Setting the LD random seed to -51511313 23: 23: Generated 10 of the 10 non-bonded parameter combinations 23: @@ -12920,7 +12956,7 @@ 23: There are: 4 Water residues 23: 23: This run will generate roughly 0 Mb of data -23: [ OK ] NNPotTopologyPreprocessorTest.FourWatersSecondAndFourthInQMRegion (2 ms) +23: [ OK ] NNPotTopologyPreprocessorTest.FourWatersSecondAndFourthInQMRegion (6 ms) 23: [ RUN ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsNoConstraints 23: 23: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.mdp]: @@ -12945,7 +12981,7 @@ 23: There were 3 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 23: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -23: Setting the LD random seed to -68157609 +23: Setting the LD random seed to -460341769 23: 23: Generated 2145 of the 2145 non-bonded parameter combinations 23: @@ -12967,7 +13003,7 @@ 23: Note that mdrun will redetermine rlist based on the actual pair-list setup 23: 23: This run will generate roughly 0 Mb of data -23: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsNoConstraints (8 ms) +23: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsNoConstraints (15 ms) 23: [ RUN ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsWithConstraints 23: 23: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.mdp]: @@ -13003,7 +13039,7 @@ 23: There were 5 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 23: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -23: Setting the LD random seed to 2113134551 +23: Setting the LD random seed to -46235720 23: 23: Generated 2145 of the 2145 non-bonded parameter combinations 23: @@ -13027,8 +13063,8 @@ 23: Note that mdrun will redetermine rlist based on the actual pair-list setup 23: 23: This run will generate roughly 0 Mb of data -23: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsWithConstraints (8 ms) -23: [----------] 5 tests from NNPotTopologyPreprocessorTest (24 ms total) +23: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsWithConstraints (20 ms) +23: [----------] 5 tests from NNPotTopologyPreprocessorTest (57 ms total) 23: 23: [----------] 1 test from NNPotForceProviderTest 23: [ RUN ] NNPotForceProviderTest.CanConstruct @@ -13036,9 +13072,9 @@ 23: [----------] 1 test from NNPotForceProviderTest (0 ms total) 23: 23: [----------] Global test environment tear-down -23: [==========] 12 tests from 4 test suites ran. (25 ms total) +23: [==========] 12 tests from 4 test suites ran. (58 ms total) 23: [ PASSED ] 12 tests. -23/92 Test #23: NNPotAppliedForcesUnitTest ................ Passed 0.06 sec +23/92 Test #23: NNPotAppliedForcesUnitTest ................ Passed 0.11 sec test 24 Start 24: AppliedForcesUnitTest @@ -13117,7 +13153,7 @@ 25: [ OK ] Bond/ListedForcesTest.Ifunc/22 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/23 25: [ OK ] Bond/ListedForcesTest.Ifunc/23 (0 ms) -25: [----------] 24 tests from Bond/ListedForcesTest (4 ms total) +25: [----------] 24 tests from Bond/ListedForcesTest (5 ms total) 25: 25: [----------] 33 tests from Angle/ListedForcesTest 25: [ RUN ] Angle/ListedForcesTest.Ifunc/0 @@ -13186,7 +13222,7 @@ 25: [ OK ] Angle/ListedForcesTest.Ifunc/31 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/32 25: [ OK ] Angle/ListedForcesTest.Ifunc/32 (0 ms) -25: [----------] 33 tests from Angle/ListedForcesTest (7 ms total) +25: [----------] 33 tests from Angle/ListedForcesTest (6 ms total) 25: 25: [----------] 18 tests from Dihedral/ListedForcesTest 25: [ RUN ] Dihedral/ListedForcesTest.Ifunc/0 @@ -13218,14 +13254,14 @@ 25: [ RUN ] Dihedral/ListedForcesTest.Ifunc/13 25: [ OK ] Dihedral/ListedForcesTest.Ifunc/13 (0 ms) 25: [ RUN ] Dihedral/ListedForcesTest.Ifunc/14 -25: [ OK ] Dihedral/ListedForcesTest.Ifunc/14 (2 ms) +25: [ OK ] Dihedral/ListedForcesTest.Ifunc/14 (0 ms) 25: [ RUN ] Dihedral/ListedForcesTest.Ifunc/15 25: [ OK ] Dihedral/ListedForcesTest.Ifunc/15 (0 ms) 25: [ RUN ] Dihedral/ListedForcesTest.Ifunc/16 25: [ OK ] Dihedral/ListedForcesTest.Ifunc/16 (0 ms) 25: [ RUN ] Dihedral/ListedForcesTest.Ifunc/17 25: [ OK ] Dihedral/ListedForcesTest.Ifunc/17 (0 ms) -25: [----------] 18 tests from Dihedral/ListedForcesTest (7 ms total) +25: [----------] 18 tests from Dihedral/ListedForcesTest (4 ms total) 25: 25: [----------] 12 tests from Polarize/ListedForcesTest 25: [ RUN ] Polarize/ListedForcesTest.Ifunc/0 @@ -13252,7 +13288,7 @@ 25: [ OK ] Polarize/ListedForcesTest.Ifunc/10 (0 ms) 25: [ RUN ] Polarize/ListedForcesTest.Ifunc/11 25: [ OK ] Polarize/ListedForcesTest.Ifunc/11 (0 ms) -25: [----------] 12 tests from Polarize/ListedForcesTest (2 ms total) +25: [----------] 12 tests from Polarize/ListedForcesTest (1 ms total) 25: 25: [----------] 18 tests from Restraints/ListedForcesTest 25: [ RUN ] Restraints/ListedForcesTest.Ifunc/0 @@ -13336,7 +13372,7 @@ 25: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/10 (0 ms) 25: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/11 25: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/11 (0 ms) -25: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (1 ms total) +25: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (2 ms total) 25: 25: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest 25: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/0 @@ -13357,12 +13393,12 @@ 25: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/7 (0 ms) 25: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/8 25: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/8 (0 ms) -25: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (0 ms total) +25: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (1 ms total) 25: 25: [----------] Global test environment tear-down -25: [==========] 132 tests from 9 test suites ran. (28 ms total) +25: [==========] 132 tests from 9 test suites ran. (26 ms total) 25: [ PASSED ] 132 tests. -25/92 Test #25: ListedForcesTest .......................... Passed 0.04 sec +25/92 Test #25: ListedForcesTest .......................... Passed 0.05 sec test 26 Start 26: NbnxmTests @@ -13452,29 +13488,29 @@ 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwCutCombNone (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwForceSwitch (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwPotSwitch (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test @@ -13644,29 +13680,29 @@ 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwCutCombNone (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwCutCombNone (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwForceSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwForceSwitch (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwPotSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwPotSwitch (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel @@ -13692,29 +13728,29 @@ 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (5 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel @@ -13740,29 +13776,29 @@ 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwCutCombNone (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwForceSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwPotSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test @@ -13932,29 +13968,29 @@ 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwCutCombNone (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwForceSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwPotSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel @@ -13980,209 +14016,209 @@ 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (5 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombGeom (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombGeom (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombLB -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombLB (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombLB (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombLB -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombLB (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombLB (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombNone (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwForceSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwPotSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombGeom (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombLB -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombLB (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombLB (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombLB -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombLB (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombLB (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombNone (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombNone (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwForceSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwForceSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwPotSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwPotSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwEwaldCombGeom (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombGeom (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombLB -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombLB (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombLB (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombLB -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombLB (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombLB (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombNone (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwForceSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwPotSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombGeom (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombGeom (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombLB -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombLB (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombLB (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombLB -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombLB (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombLB (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombNone (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwForceSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwPotSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombGeom (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombLB -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombLB (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombLB (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombLB -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombLB (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombLB (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support @@ -14543,10 +14579,10 @@ 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (0 ms) -26: [----------] 360 tests from Combinations/NbnxmKernelTest (388 ms total) +26: [----------] 360 tests from Combinations/NbnxmKernelTest (554 ms total) 26: 26: [----------] Global test environment tear-down -26: [==========] 383 tests from 4 test suites ran. (388 ms total) +26: [==========] 383 tests from 4 test suites ran. (555 ms total) 26: [ PASSED ] 185 tests. 26: [ SKIPPED ] 198 tests, listed below: 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom @@ -14747,7 +14783,7 @@ 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom -26/92 Test #26: NbnxmTests ................................ Passed 0.41 sec +26/92 Test #26: NbnxmTests ................................ Passed 0.61 sec test 27 Start 27: NbnxmGpuTests @@ -14757,7 +14793,7 @@ 27: [==========] Running 0 tests from 0 test suites. 27: [==========] 0 tests from 0 test suites ran. (0 ms total) 27: [ PASSED ] 0 tests. -27/92 Test #27: NbnxmGpuTests ............................. Passed 0.03 sec +27/92 Test #27: NbnxmGpuTests ............................. Passed 0.05 sec test 28 Start 28: CommandLineUnitTests @@ -14779,7 +14815,7 @@ 28: [ RUN ] CommandLineHelpWriterTest.HandlesOptionTypes 28: [ OK ] CommandLineHelpWriterTest.HandlesOptionTypes (0 ms) 28: [ RUN ] CommandLineHelpWriterTest.HandlesDefaultValuesFromVariables -28: [ OK ] CommandLineHelpWriterTest.HandlesDefaultValuesFromVariables (0 ms) +28: [ OK ] CommandLineHelpWriterTest.HandlesDefaultValuesFromVariables (1 ms) 28: [ RUN ] CommandLineHelpWriterTest.HandlesLongFileOptions 28: [ OK ] CommandLineHelpWriterTest.HandlesLongFileOptions (0 ms) 28: [ RUN ] CommandLineHelpWriterTest.HandlesLongOptions @@ -14787,10 +14823,10 @@ 28: [ RUN ] CommandLineHelpWriterTest.HandlesOptionGroups 28: [ OK ] CommandLineHelpWriterTest.HandlesOptionGroups (0 ms) 28: [ RUN ] CommandLineHelpWriterTest.HandlesHelpText -28: [ OK ] CommandLineHelpWriterTest.HandlesHelpText (0 ms) +28: [ OK ] CommandLineHelpWriterTest.HandlesHelpText (4 ms) 28: [ RUN ] CommandLineHelpWriterTest.HandlesKnownIssues 28: [ OK ] CommandLineHelpWriterTest.HandlesKnownIssues (0 ms) -28: [----------] 7 tests from CommandLineHelpWriterTest (1 ms total) +28: [----------] 7 tests from CommandLineHelpWriterTest (7 ms total) 28: 28: [----------] 6 tests from CommandLineModuleManagerTest 28: [ RUN ] CommandLineModuleManagerTest.RunsModule @@ -14901,17 +14937,17 @@ 28: Value is /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/commandline/tests/Testing/Temporary/ParseCommonArgsTest_AcceptsUnknownTrajectoryExtension.foo 28: [ OK ] ParseCommonArgsTest.AcceptsUnknownTrajectoryExtension (0 ms) 28: [ RUN ] ParseCommonArgsTest.CompletesExtensionFromExistingFile -28: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFile (1 ms) +28: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFile (0 ms) 28: [ RUN ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName -28: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName (1 ms) +28: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName (3 ms) 28: [ RUN ] ParseCommonArgsTest.CanKeepUnknownArgs 28: [ OK ] ParseCommonArgsTest.CanKeepUnknownArgs (0 ms) -28: [----------] 22 tests from ParseCommonArgsTest (4 ms total) +28: [----------] 22 tests from ParseCommonArgsTest (6 ms total) 28: 28: [----------] Global test environment tear-down -28: [==========] 60 tests from 7 test suites ran. (8 ms total) +28: [==========] 60 tests from 7 test suites ran. (17 ms total) 28: [ PASSED ] 60 tests. -28/92 Test #28: CommandLineUnitTests ...................... Passed 0.02 sec +28/92 Test #28: CommandLineUnitTests ...................... Passed 0.04 sec test 29 Start 29: DomDecTests @@ -14947,7 +14983,7 @@ 29: [----------] Global test environment tear-down 29: [==========] 9 tests from 2 test suites ran. (0 ms total) 29: [ PASSED ] 9 tests. -29/92 Test #29: DomDecTests ............................... Passed 0.01 sec +29/92 Test #29: DomDecTests ............................... Passed 0.02 sec test 30 Start 30: DomDecMpiTests @@ -14958,19 +14994,19 @@ 30: [----------] Global test environment set-up. 30: [----------] 4 tests from HaloExchangeTest 30: [ RUN ] HaloExchangeTest.Coordinates1dHaloWith1Pulse -30: [ OK ] HaloExchangeTest.Coordinates1dHaloWith1Pulse (0 ms) +30: [ OK ] HaloExchangeTest.Coordinates1dHaloWith1Pulse (3 ms) 30: [ RUN ] HaloExchangeTest.Coordinates1dHaloWith2Pulses 30: [ OK ] HaloExchangeTest.Coordinates1dHaloWith2Pulses (0 ms) 30: [ RUN ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim 30: [ OK ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim (0 ms) 30: [ RUN ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 30: [ OK ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 (0 ms) -30: [----------] 4 tests from HaloExchangeTest (1 ms total) +30: [----------] 4 tests from HaloExchangeTest (5 ms total) 30: 30: [----------] Global test environment tear-down -30: [==========] 4 tests from 1 test suite ran. (1 ms total) +30: [==========] 4 tests from 1 test suite ran. (5 ms total) 30: [ PASSED ] 4 tests. -30/92 Test #30: DomDecMpiTests ............................ Passed 0.03 sec +30/92 Test #30: DomDecMpiTests ............................ Passed 0.09 sec test 31 Start 31: EwaldUnitTests @@ -15008,11 +15044,11 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline (0 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread (0 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (0 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spread @@ -15026,13 +15062,13 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline (0 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread (0 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (0 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline (0 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_fused spline and spread @@ -15080,11 +15116,11 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (2 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread (2 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (2 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spread @@ -15098,11 +15134,11 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline (2 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread (2 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (3 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spread @@ -15118,9 +15154,9 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spread (0 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spread (3 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_fused spline and spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (0 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spread @@ -15134,11 +15170,11 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline (0 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread (0 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (0 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spread @@ -15170,11 +15206,11 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline (16 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread (3 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spread @@ -15184,15 +15220,15 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spread (0 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_fused spline and spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline (2 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread (4 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (3 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spread @@ -15202,16 +15238,16 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spread (0 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_fused spline and spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline (14 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread (3 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms) -31: [----------] 108 tests from Pme_SplineAndSpreadTest (89 ms total) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (3 ms) +31: [----------] 108 tests from Pme_SplineAndSpreadTest (162 ms total) 31: 31: [----------] 64 tests from Pme_SolveTest 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -15291,7 +15327,7 @@ 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -31: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +31: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (1 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -15323,7 +15359,7 @@ 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -31: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +31: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (5 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -15470,7 +15506,7 @@ 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) -31: [----------] 64 tests from Pme_SolveTest (14 ms total) +31: [----------] 64 tests from Pme_SolveTest (22 ms total) 31: 31: [----------] 32 tests from PmeDiffEwaldQ_SolveTest 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -15601,7 +15637,7 @@ 31: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) -31: [----------] 32 tests from PmeDiffEwaldQ_SolveTest (5 ms total) +31: [----------] 32 tests from PmeDiffEwaldQ_SolveTest (6 ms total) 31: 31: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ @@ -15732,7 +15768,7 @@ 31: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 31: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) -31: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (7 ms total) +31: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (9 ms total) 31: 31: [----------] 64 tests from PmeDiffEps_SolveTest 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -15892,7 +15928,7 @@ 31: 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) +31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (1 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -15991,7 +16027,7 @@ 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) -31: [----------] 64 tests from PmeDiffEps_SolveTest (12 ms total) +31: [----------] 64 tests from PmeDiffEps_SolveTest (15 ms total) 31: 31: [----------] 72 tests from Pme_GatherTest 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_1_atom @@ -16013,7 +16049,7 @@ 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_13_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_13_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_second_system_1_atom -31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_second_system_1_atom (1 ms) +31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_second_system_1_atom (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_second_system_2_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_second_system_13_atoms @@ -16027,7 +16063,7 @@ 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_1_atom 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_1_atom (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_2_atoms -31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_2_atoms (0 ms) +31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_2_atoms (1 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_13_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_13_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_first_system_1_atom @@ -16055,7 +16091,7 @@ 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_second_system_13_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_second_system_13_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_1_atom -31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_1_atom (0 ms) +31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_1_atom (1 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_2_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_13_atoms @@ -16099,7 +16135,7 @@ 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_second_system_1_atom 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_second_system_1_atom (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_second_system_2_atoms -31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_second_system_2_atoms (0 ms) +31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_second_system_2_atoms (1 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_second_system_13_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_second_system_13_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_first_system_1_atom @@ -16123,7 +16159,7 @@ 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_1_atom 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_1_atom (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_2_atoms -31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_2_atoms (0 ms) +31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_2_atoms (1 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_13_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_13_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_1_atom @@ -16138,7 +16174,7 @@ 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) -31: [----------] 72 tests from Pme_GatherTest (20 ms total) +31: [----------] 72 tests from Pme_GatherTest (26 ms total) 31: 31: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest 31: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/0 @@ -16148,64 +16184,64 @@ 31: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/2 31: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/2 (0 ms) 31: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 -31: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 (1 ms) +31: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 (2 ms) 31: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/4 31: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/4 (0 ms) -31: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest (1 ms total) +31: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest (3 ms total) 31: 31: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 (2 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 (3 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 (1 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 (3 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 (1 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 (2 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 (1 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 (2 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 (1 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 (2 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 (1 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 (3 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 (1 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 (4 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 (1 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 (4 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 (1 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 (4 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 (1 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 (4 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 (1 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 (4 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (1 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (2 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (3 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (6 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 (0 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 (3 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 (0 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 (4 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 (0 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 (4 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 (0 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 (4 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 (0 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 (0 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 (4 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 (0 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 (2 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 (0 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 (3 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 (0 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 (4 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (0 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (2 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (0 ms) -31: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (30 ms total) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (2 ms) +31: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (92 ms total) 31: 31: [----------] Global test environment tear-down -31: [==========] 407 tests from 9 test suites ran. (181 ms total) +31: [==========] 407 tests from 9 test suites ran. (338 ms total) 31: [ PASSED ] 311 tests. 31: [ SKIPPED ] 96 tests, listed below: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -16304,7 +16340,7 @@ 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy -31/92 Test #31: EwaldUnitTests ............................ Passed 0.22 sec +31/92 Test #31: EwaldUnitTests ............................ Passed 0.44 sec test 32 Start 32: FFTUnitTests @@ -16315,15 +16351,15 @@ 32: [----------] Global test environment set-up. 32: [----------] 2 tests from ManyFFTTest 32: [ RUN ] ManyFFTTest.Complex1DLength48Multi5Test -32: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (4 ms) +32: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (5 ms) 32: [ RUN ] ManyFFTTest.Real1DLength48Multi5Test -32: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (13 ms) -32: [----------] 2 tests from ManyFFTTest (18 ms total) +32: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (17 ms) +32: [----------] 2 tests from ManyFFTTest (23 ms total) 32: 32: [----------] 1 test from FFTTest 32: [ RUN ] FFTTest.Real2DLength18_15Test -32: [ OK ] FFTTest.Real2DLength18_15Test (3 ms) -32: [----------] 1 test from FFTTest (3 ms total) +32: [ OK ] FFTTest.Real2DLength18_15Test (5 ms) +32: [----------] 1 test from FFTTest (5 ms total) 32: 32: [----------] 10 tests from 7_8_25_36_60/FFTTest1D 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/0 @@ -16331,34 +16367,34 @@ 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/1 32: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/1 (0 ms) 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/2 -32: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/2 (0 ms) +32: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/2 (1 ms) 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/3 -32: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (2 ms) +32: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (4 ms) 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/4 32: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (1 ms) 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/0 32: [ OK ] 7_8_25_36_60/FFTTest1D.Real/0 (0 ms) 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/1 -32: [ OK ] 7_8_25_36_60/FFTTest1D.Real/1 (0 ms) +32: [ OK ] 7_8_25_36_60/FFTTest1D.Real/1 (1 ms) 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/2 32: [ OK ] 7_8_25_36_60/FFTTest1D.Real/2 (0 ms) 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/3 -32: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (7 ms) +32: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (11 ms) 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/4 -32: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (10 ms) -32: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (25 ms total) +32: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (14 ms) +32: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (37 ms total) 32: 32: [----------] 2 tests from Works/ParameterizedFFTTest3D 32: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 -32: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 (0 ms) +32: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 (1 ms) 32: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 -32: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 (0 ms) -32: [----------] 2 tests from Works/ParameterizedFFTTest3D (1 ms total) +32: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 (1 ms) +32: [----------] 2 tests from Works/ParameterizedFFTTest3D (2 ms total) 32: 32: [----------] Global test environment tear-down -32: [==========] 15 tests from 4 test suites ran. (49 ms total) +32: [==========] 15 tests from 4 test suites ran. (69 ms total) 32: [ PASSED ] 15 tests. -32/92 Test #32: FFTUnitTests .............................. Passed 0.08 sec +32/92 Test #32: FFTUnitTests .............................. Passed 0.14 sec test 33 Start 33: GpuUtilsUnitTests @@ -16570,7 +16606,7 @@ 33: [----------] Global test environment tear-down 33: [==========] 67 tests from 22 test suites ran. (0 ms total) 33: [ PASSED ] 67 tests. -33/92 Test #33: GpuUtilsUnitTests ......................... Passed 0.03 sec +33/92 Test #33: GpuUtilsUnitTests ......................... Passed 0.10 sec test 34 Start 34: HardwareUnitTests @@ -16581,19 +16617,19 @@ 34: [----------] Global test environment set-up. 34: [----------] 1 test from CpuInfoTest 34: [ RUN ] CpuInfoTest.SupportLevel -34: [ OK ] CpuInfoTest.SupportLevel (4 ms) -34: [----------] 1 test from CpuInfoTest (4 ms total) +34: [ OK ] CpuInfoTest.SupportLevel (24 ms) +34: [----------] 1 test from CpuInfoTest (24 ms total) 34: 34: [----------] 4 tests from HardwareTopologyTest 34: [ RUN ] HardwareTopologyTest.Execute -34: [ OK ] HardwareTopologyTest.Execute (16 ms) +34: [ OK ] HardwareTopologyTest.Execute (35 ms) 34: [ RUN ] HardwareTopologyTest.HwlocExecute -34: [ OK ] HardwareTopologyTest.HwlocExecute (15 ms) +34: [ OK ] HardwareTopologyTest.HwlocExecute (31 ms) 34: [ RUN ] HardwareTopologyTest.ProcessorSelfconsistency -34: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (17 ms) +34: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (36 ms) 34: [ RUN ] HardwareTopologyTest.NumaCacheSelfconsistency -34: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (14 ms) -34: [----------] 4 tests from HardwareTopologyTest (63 ms total) +34: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (43 ms) +34: [----------] 4 tests from HardwareTopologyTest (147 ms total) 34: 34: [----------] 1 test from DevicesManagerTest 34: [ RUN ] DevicesManagerTest.Serialization @@ -16608,7 +16644,7 @@ 34: 34: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest 34: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 -34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (0 ms) +34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (1 ms) 34: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) 34: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/2 @@ -16617,11 +16653,11 @@ 34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) 34: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) -34: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (2 ms total) +34: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (3 ms total) 34: 34: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest 34: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 -34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (0 ms) +34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (1 ms) 34: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) 34: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/2 @@ -16646,21 +16682,21 @@ 34: 34: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest 34: [ RUN ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -34: [ OK ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) -34: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest (1 ms total) +34: [ OK ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (10 ms) +34: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest (10 ms total) 34: 34: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest 34: [ RUN ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -34: [ OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) -34: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (2 ms total) +34: [ OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (3 ms) +34: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (3 ms total) 34: 34: [----------] Global test environment tear-down -34: [==========] 22 tests from 10 test suites ran. (79 ms total) +34: [==========] 22 tests from 10 test suites ran. (195 ms total) 34: [ PASSED ] 22 tests. 34: 34: YOU HAVE 1 DISABLED TEST 34: -34/92 Test #34: HardwareUnitTests ......................... Passed 0.09 sec +34/92 Test #34: HardwareUnitTests ......................... Passed 0.21 sec test 35 Start 35: MathUnitTests @@ -16778,18 +16814,18 @@ 35: [ RUN ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect 35: [ OK ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect (0 ms) 35: [ RUN ] DensitySimilarityTest.CrossCorrelationIsOne -35: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (19 ms) +35: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (46 ms) 35: [ RUN ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated -35: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (16 ms) +35: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (43 ms) 35: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated -35: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated (1 ms) +35: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated (2 ms) 35: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect 35: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect (0 ms) 35: [ RUN ] DensitySimilarityTest.NormalizationCorrect 35: [ OK ] DensitySimilarityTest.NormalizationCorrect (0 ms) 35: [ RUN ] DensitySimilarityTest.NormalizationAllNonPositive 35: [ OK ] DensitySimilarityTest.NormalizationAllNonPositive (0 ms) -35: [----------] 14 tests from DensitySimilarityTest (37 ms total) +35: [----------] 14 tests from DensitySimilarityTest (92 ms total) 35: 35: [----------] 6 tests from StructureSimilarityTest 35: [ RUN ] StructureSimilarityTest.StructureComparedToSelfHasZeroRMSD @@ -17449,9 +17485,9 @@ 35: [----------] 41 tests from RVecTest (0 ms total) 35: 35: [----------] Global test environment tear-down -35: [==========] 328 tests from 41 test suites ran. (44 ms total) +35: [==========] 328 tests from 41 test suites ran. (98 ms total) 35: [ PASSED ] 328 tests. -35/92 Test #35: MathUnitTests ............................. Passed 0.06 sec +35/92 Test #35: MathUnitTests ............................. Passed 0.13 sec test 36 Start 36: MdrunUtilityUnitTests @@ -17500,7 +17536,7 @@ 36: NOTE: Affinity setting failed. 36: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithSingleThread (0 ms) 36: [ RUN ] ThreadAffinityTest.PinsMultipleThreadsWithAuto -36: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithAuto (0 ms) +36: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithAuto (1 ms) 36: [ RUN ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced 36: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced (0 ms) 36: [ RUN ] ThreadAffinityTest.PinsWithAutoAndFewerAutoSetThreads @@ -17508,12 +17544,12 @@ 36: [ RUN ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing 36: NOTE: Affinity setting for 1/2 threads failed. 36: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing (0 ms) -36: [----------] 17 tests from ThreadAffinityTest (2 ms total) +36: [----------] 17 tests from ThreadAffinityTest (4 ms total) 36: 36: [----------] Global test environment tear-down -36: [==========] 21 tests from 2 test suites ran. (2 ms total) +36: [==========] 21 tests from 2 test suites ran. (4 ms total) 36: [ PASSED ] 21 tests. -36/92 Test #36: MdrunUtilityUnitTests ..................... Passed 0.01 sec +36/92 Test #36: MdrunUtilityUnitTests ..................... Passed 0.03 sec test 37 Start 37: MdrunUtilityMpiUnitTests @@ -17524,40 +17560,40 @@ 37: [----------] Global test environment set-up. 37: [----------] 6 tests from ThreadAffinityMultiRankTest 37: [ RUN ] ThreadAffinityMultiRankTest.PinsWholeNode -37: [ OK ] ThreadAffinityMultiRankTest.PinsWholeNode (1 ms) +37: [ OK ] ThreadAffinityMultiRankTest.PinsWholeNode (5 ms) 37: [ RUN ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride -37: [ OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (1 ms) +37: [ OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (3 ms) 37: [ RUN ] ThreadAffinityMultiRankTest.PinsTwoNodes -37: [ OK ] ThreadAffinityMultiRankTest.PinsTwoNodes (0 ms) +37: [ OK ] ThreadAffinityMultiRankTest.PinsTwoNodes (1 ms) 37: [ RUN ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled 37: [ OK ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled (0 ms) 37: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto -37: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (0 ms) +37: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (26 ms) 37: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce -37: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (0 ms) -37: [----------] 6 tests from ThreadAffinityMultiRankTest (6 ms total) +37: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (1 ms) +37: [----------] 6 tests from ThreadAffinityMultiRankTest (38 ms total) 37: 37: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly -37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly (1 ms) +37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly (3 ms) 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly -37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly (0 ms) +37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly (1 ms) 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain -37: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain (0 ms) +37: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain (1 ms) 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly -37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly (0 ms) +37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly (1 ms) 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly -37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly (0 ms) +37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly (4 ms) 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly 37: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly (1 ms) 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly -37: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly (0 ms) -37: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (6 ms total) +37: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly (1 ms) +37: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (14 ms total) 37: 37: [----------] Global test environment tear-down -37: [==========] 13 tests from 2 test suites ran. (12 ms total) +37: [==========] 13 tests from 2 test suites ran. (53 ms total) 37: [ PASSED ] 13 tests. -37/92 Test #37: MdrunUtilityMpiUnitTests .................. Passed 0.02 sec +37/92 Test #37: MdrunUtilityMpiUnitTests .................. Passed 0.07 sec test 38 Start 38: MDSpanTests @@ -17605,7 +17641,7 @@ 38: [ OK ] MdSpanExtension.multiplicationWorks (0 ms) 38: [ RUN ] MdSpanExtension.divisionWorks 38: [ OK ] MdSpanExtension.divisionWorks (0 ms) -38: [----------] 8 tests from MdSpanExtension (0 ms total) +38: [----------] 8 tests from MdSpanExtension (1 ms total) 38: 38: [----------] 3 tests from LayoutTests 38: [ RUN ] LayoutTests.LayoutRightConstruction @@ -17652,9 +17688,9 @@ 38: [----------] 6 tests from MdSpanTest/1 (0 ms total) 38: 38: [----------] Global test environment tear-down -38: [==========] 32 tests from 7 test suites ran. (0 ms total) +38: [==========] 32 tests from 7 test suites ran. (2 ms total) 38: [ PASSED ] 32 tests. -38/92 Test #38: MDSpanTests ............................... Passed 0.01 sec +38/92 Test #38: MDSpanTests ............................... Passed 0.03 sec test 39 Start 39: MdtypesUnitTest @@ -17687,10 +17723,10 @@ 39: 39: [----------] 2 tests from CheckpointDataTest 39: [ RUN ] CheckpointDataTest.SingleDataTest -39: [ OK ] CheckpointDataTest.SingleDataTest (7 ms) +39: [ OK ] CheckpointDataTest.SingleDataTest (994 ms) 39: [ RUN ] CheckpointDataTest.MultiDataTest -39: [ OK ] CheckpointDataTest.MultiDataTest (40 ms) -39: [----------] 2 tests from CheckpointDataTest (48 ms total) +39: [ OK ] CheckpointDataTest.MultiDataTest (676 ms) +39: [----------] 2 tests from CheckpointDataTest (1671 ms total) 39: 39: [----------] 7 tests from ForceBuffers 39: [ RUN ] ForceBuffers.ConstructsUnpinned @@ -17879,9 +17915,9 @@ 39: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest (0 ms total) 39: 39: [----------] Global test environment tear-down -39: [==========] 97 tests from 7 test suites ran. (49 ms total) +39: [==========] 97 tests from 7 test suites ran. (1673 ms total) 39: [ PASSED ] 97 tests. -39/92 Test #39: MdtypesUnitTest ........................... Passed 0.06 sec +39/92 Test #39: MdtypesUnitTest ........................... Passed 1.70 sec test 40 Start 40: OnlineHelpUnitTests @@ -17939,17 +17975,17 @@ 40: [ RUN ] HelpWriterContextTest.FormatsEnumeratedList 40: [ OK ] HelpWriterContextTest.FormatsEnumeratedList (0 ms) 40: [ RUN ] HelpWriterContextTest.FormatsSimpleTable -40: [ OK ] HelpWriterContextTest.FormatsSimpleTable (0 ms) +40: [ OK ] HelpWriterContextTest.FormatsSimpleTable (1 ms) 40: [ RUN ] HelpWriterContextTest.FormatsGridTable 40: [ OK ] HelpWriterContextTest.FormatsGridTable (0 ms) 40: [ RUN ] HelpWriterContextTest.FormatsTitles 40: [ OK ] HelpWriterContextTest.FormatsTitles (0 ms) -40: [----------] 11 tests from HelpWriterContextTest (1 ms total) +40: [----------] 11 tests from HelpWriterContextTest (2 ms total) 40: 40: [----------] Global test environment tear-down -40: [==========] 22 tests from 4 test suites ran. (2 ms total) +40: [==========] 22 tests from 4 test suites ran. (3 ms total) 40: [ PASSED ] 22 tests. -40/92 Test #40: OnlineHelpUnitTests ....................... Passed 0.01 sec +40/92 Test #40: OnlineHelpUnitTests ....................... Passed 0.03 sec test 41 Start 41: OptionsUnitTests @@ -18239,7 +18275,7 @@ 41: [----------] Global test environment tear-down 41: [==========] 112 tests from 18 test suites ran. (4 ms total) 41: [ PASSED ] 112 tests. -41/92 Test #41: OptionsUnitTests .......................... Passed 0.02 sec +41/92 Test #41: OptionsUnitTests .......................... Passed 0.03 sec test 42 Start 42: PbcutilUnitTest @@ -18334,13 +18370,13 @@ 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/25 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/25 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 -42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 (0 ms) -42: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (5 ms total) +42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 (5 ms) +42: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (11 ms total) 42: 42: [----------] Global test environment tear-down -42: [==========] 37 tests from 5 test suites ran. (5 ms total) +42: [==========] 37 tests from 5 test suites ran. (12 ms total) 42: [ PASSED ] 37 tests. -42/92 Test #42: PbcutilUnitTest ........................... Passed 0.02 sec +42/92 Test #42: PbcutilUnitTest ........................... Passed 0.03 sec test 43 Start 43: RandomUnitTests @@ -18470,7 +18506,7 @@ 43: [----------] Global test environment tear-down 43: [==========] 44 tests from 10 test suites ran. (2 ms total) 43: [ PASSED ] 44 tests. -43/92 Test #43: RandomUnitTests ........................... Passed 0.01 sec +43/92 Test #43: RandomUnitTests ........................... Passed 0.02 sec test 44 Start 44: RestraintTests @@ -18487,7 +18523,7 @@ 44: [----------] Global test environment tear-down 44: [==========] 1 test from 1 test suite ran. (0 ms total) 44: [ PASSED ] 1 test. -44/92 Test #44: RestraintTests ............................ Passed 0.01 sec +44/92 Test #44: RestraintTests ............................ Passed 0.02 sec test 45 Start 45: TableUnitTests @@ -18498,54 +18534,54 @@ 45: [----------] Global test environment set-up. 45: [----------] 10 tests from SplineTableTest/0, where TypeParam = gmx::QuadraticSplineTable 45: [ RUN ] SplineTableTest/0.HandlesIncorrectInput -45: [ OK ] SplineTableTest/0.HandlesIncorrectInput (0 ms) +45: [ OK ] SplineTableTest/0.HandlesIncorrectInput (1 ms) 45: [ RUN ] SplineTableTest/0.Sinc 45: [ OK ] SplineTableTest/0.Sinc (0 ms) 45: [ RUN ] SplineTableTest/0.LJ12 -45: [ OK ] SplineTableTest/0.LJ12 (6 ms) +45: [ OK ] SplineTableTest/0.LJ12 (15 ms) 45: [ RUN ] SplineTableTest/0.PmeCorrection -45: [ OK ] SplineTableTest/0.PmeCorrection (0 ms) +45: [ OK ] SplineTableTest/0.PmeCorrection (1 ms) 45: [ RUN ] SplineTableTest/0.HandlesIncorrectNumericalInput 45: [ OK ] SplineTableTest/0.HandlesIncorrectNumericalInput (0 ms) 45: [ RUN ] SplineTableTest/0.NumericalInputPmeCorr 45: [ OK ] SplineTableTest/0.NumericalInputPmeCorr (0 ms) 45: [ RUN ] SplineTableTest/0.TwoFunctions -45: [ OK ] SplineTableTest/0.TwoFunctions (11 ms) +45: [ OK ] SplineTableTest/0.TwoFunctions (28 ms) 45: [ RUN ] SplineTableTest/0.ThreeFunctions -45: [ OK ] SplineTableTest/0.ThreeFunctions (12 ms) +45: [ OK ] SplineTableTest/0.ThreeFunctions (31 ms) 45: [ RUN ] SplineTableTest/0.Simd -45: [ OK ] SplineTableTest/0.Simd (2 ms) +45: [ OK ] SplineTableTest/0.Simd (5 ms) 45: [ RUN ] SplineTableTest/0.SimdTwoFunctions -45: [ OK ] SplineTableTest/0.SimdTwoFunctions (10 ms) -45: [----------] 10 tests from SplineTableTest/0 (46 ms total) +45: [ OK ] SplineTableTest/0.SimdTwoFunctions (26 ms) +45: [----------] 10 tests from SplineTableTest/0 (111 ms total) 45: 45: [----------] 10 tests from SplineTableTest/1, where TypeParam = gmx::CubicSplineTable 45: [ RUN ] SplineTableTest/1.HandlesIncorrectInput -45: [ OK ] SplineTableTest/1.HandlesIncorrectInput (0 ms) +45: [ OK ] SplineTableTest/1.HandlesIncorrectInput (1 ms) 45: [ RUN ] SplineTableTest/1.Sinc 45: [ OK ] SplineTableTest/1.Sinc (0 ms) 45: [ RUN ] SplineTableTest/1.LJ12 -45: [ OK ] SplineTableTest/1.LJ12 (0 ms) +45: [ OK ] SplineTableTest/1.LJ12 (1 ms) 45: [ RUN ] SplineTableTest/1.PmeCorrection -45: [ OK ] SplineTableTest/1.PmeCorrection (0 ms) +45: [ OK ] SplineTableTest/1.PmeCorrection (1 ms) 45: [ RUN ] SplineTableTest/1.HandlesIncorrectNumericalInput 45: [ OK ] SplineTableTest/1.HandlesIncorrectNumericalInput (0 ms) 45: [ RUN ] SplineTableTest/1.NumericalInputPmeCorr 45: [ OK ] SplineTableTest/1.NumericalInputPmeCorr (0 ms) 45: [ RUN ] SplineTableTest/1.TwoFunctions -45: [ OK ] SplineTableTest/1.TwoFunctions (1 ms) +45: [ OK ] SplineTableTest/1.TwoFunctions (3 ms) 45: [ RUN ] SplineTableTest/1.ThreeFunctions -45: [ OK ] SplineTableTest/1.ThreeFunctions (1 ms) +45: [ OK ] SplineTableTest/1.ThreeFunctions (3 ms) 45: [ RUN ] SplineTableTest/1.Simd -45: [ OK ] SplineTableTest/1.Simd (0 ms) +45: [ OK ] SplineTableTest/1.Simd (1 ms) 45: [ RUN ] SplineTableTest/1.SimdTwoFunctions -45: [ OK ] SplineTableTest/1.SimdTwoFunctions (1 ms) -45: [----------] 10 tests from SplineTableTest/1 (8 ms total) +45: [ OK ] SplineTableTest/1.SimdTwoFunctions (3 ms) +45: [----------] 10 tests from SplineTableTest/1 (18 ms total) 45: 45: [----------] Global test environment tear-down -45: [==========] 20 tests from 2 test suites ran. (55 ms total) +45: [==========] 20 tests from 2 test suites ran. (130 ms total) 45: [ PASSED ] 20 tests. -45/92 Test #45: TableUnitTests ............................ Passed 0.06 sec +45/92 Test #45: TableUnitTests ............................ Passed 0.15 sec test 46 Start 46: TaskAssignmentUnitTests @@ -18569,7 +18605,7 @@ 46: [----------] Global test environment tear-down 46: [==========] 3 tests from 2 test suites ran. (0 ms total) 46: [ PASSED ] 3 tests. -46/92 Test #46: TaskAssignmentUnitTests ................... Passed 0.01 sec +46/92 Test #46: TaskAssignmentUnitTests ................... Passed 0.02 sec test 47 Start 47: GmxTimingTests @@ -18596,7 +18632,7 @@ 47: [----------] Global test environment tear-down 47: [==========] 6 tests from 1 test suite ran. (1 ms total) 47: [ PASSED ] 6 tests. -47/92 Test #47: GmxTimingTests ............................ Passed 0.01 sec +47/92 Test #47: GmxTimingTests ............................ Passed 0.03 sec test 48 Start 48: TopologyTest @@ -18703,7 +18739,7 @@ 48: [ RUN ] StringTableTest.CanAccessWithBracket 48: [ OK ] StringTableTest.CanAccessWithBracket (0 ms) 48: [ RUN ] StringTableTest.ThrowsOutOfRange -48: [ OK ] StringTableTest.ThrowsOutOfRange (0 ms) +48: [ OK ] StringTableTest.ThrowsOutOfRange (14 ms) 48: [ RUN ] StringTableTest.StringCompareIsCorrect 48: [ OK ] StringTableTest.StringCompareIsCorrect (0 ms) 48: [ RUN ] StringTableTest.AddTwoDistinctEntries @@ -18713,7 +18749,7 @@ 48: [ RUN ] StringTableTest.AddLargeNumberOfEntries 48: [ OK ] StringTableTest.AddLargeNumberOfEntries (0 ms) 48: [ RUN ] StringTableTest.NoDuplicatesInLargeTable -48: [ OK ] StringTableTest.NoDuplicatesInLargeTable (1 ms) +48: [ OK ] StringTableTest.NoDuplicatesInLargeTable (0 ms) 48: [ RUN ] StringTableTest.CanWriteToBuffer 48: [ OK ] StringTableTest.CanWriteToBuffer (0 ms) 48: [ RUN ] StringTableTest.Roundtrip @@ -18722,7 +18758,7 @@ 48: [ OK ] StringTableTest.RoundtripWithCorrectStringIndices (0 ms) 48: [ RUN ] StringTableTest.CanCopyToLegacyTable 48: [ OK ] StringTableTest.CanCopyToLegacyTable (0 ms) -48: [----------] 13 tests from StringTableTest (3 ms total) +48: [----------] 13 tests from StringTableTest (16 ms total) 48: 48: [----------] 6 tests from LegacySymtabTest 48: [ RUN ] LegacySymtabTest.EmptyOnOpen @@ -18754,7 +18790,7 @@ 48: 48: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/0 -48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/0 (0 ms) +48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/0 (2 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/1 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/1 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/2 @@ -18786,7 +18822,7 @@ 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/15 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/15 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/16 -48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/16 (0 ms) +48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/16 (1 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/17 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/17 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/18 @@ -18888,9 +18924,9 @@ 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/12 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/12 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/13 -48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/13 (0 ms) +48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/13 (1 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/14 -48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/14 (1 ms) +48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/14 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/15 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/15 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/16 @@ -18908,7 +18944,7 @@ 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/22 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/22 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/23 -48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/23 (0 ms) +48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/23 (3 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/24 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/24 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/25 @@ -18934,7 +18970,7 @@ 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/35 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/35 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/36 -48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/36 (0 ms) +48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/36 (1 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/37 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/37 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/38 @@ -18969,15 +19005,15 @@ 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/52 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 (0 ms) -48: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (16 ms total) +48: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (22 ms total) 48: 48: [----------] Global test environment tear-down -48: [==========] 153 tests from 10 test suites ran. (29 ms total) +48: [==========] 153 tests from 10 test suites ran. (48 ms total) 48: [ PASSED ] 153 tests. 48: 48: YOU HAVE 1 DISABLED TEST 48: -48/92 Test #48: TopologyTest .............................. Passed 0.05 sec +48/92 Test #48: TopologyTest .............................. Passed 0.07 sec test 49 Start 49: PullTest @@ -19012,7 +19048,7 @@ 49: [----------] Global test environment tear-down 49: [==========] 10 tests from 1 test suite ran. (0 ms total) 49: [ PASSED ] 10 tests. -49/92 Test #49: PullTest .................................. Passed 0.01 sec +49/92 Test #49: PullTest .................................. Passed 0.02 sec test 50 Start 50: SimdUnitTests @@ -19125,7 +19161,7 @@ 50: [ OK ] SimdScalarTest.cvtIB2B (0 ms) 50: [ RUN ] SimdScalarTest.expandScalarsToTriplets 50: [ OK ] SimdScalarTest.expandScalarsToTriplets (0 ms) -50: [----------] 41 tests from SimdScalarTest (0 ms total) +50: [----------] 41 tests from SimdScalarTest (2 ms total) 50: 50: [----------] 8 tests from SimdScalarUtilTest 50: [ RUN ] SimdScalarUtilTest.gatherLoadTranspose @@ -19221,7 +19257,7 @@ 50: [ OK ] SimdScalarMathTest.pmeForceCorrectionSingleAccuracy (0 ms) 50: [ RUN ] SimdScalarMathTest.pmePotentialCorrectionSingleAccuracy 50: [ OK ] SimdScalarMathTest.pmePotentialCorrectionSingleAccuracy (0 ms) -50: [----------] 37 tests from SimdScalarMathTest (0 ms total) +50: [----------] 37 tests from SimdScalarMathTest (3 ms total) 50: 50: [----------] 1 test from SimdTest 50: [ RUN ] SimdTest.GmxAligned @@ -19313,7 +19349,7 @@ 50: [ OK ] SimdFloatingpointTest.cvtFloat2Double (0 ms) 50: [ RUN ] SimdFloatingpointTest.cvtDouble2Float 50: [ OK ] SimdFloatingpointTest.cvtDouble2Float (0 ms) -50: [----------] 42 tests from SimdFloatingpointTest (0 ms total) +50: [----------] 42 tests from SimdFloatingpointTest (1 ms total) 50: 50: [----------] 16 tests from SimdFloatingpointUtilTest 50: [ RUN ] SimdFloatingpointUtilTest.gatherLoadTranspose4 @@ -19348,7 +19384,7 @@ 50: [ OK ] SimdFloatingpointUtilTest.load4DuplicateN (0 ms) 50: [ RUN ] SimdFloatingpointUtilTest.loadU4NOffset 50: [ OK ] SimdFloatingpointUtilTest.loadU4NOffset (0 ms) -50: [----------] 16 tests from SimdFloatingpointUtilTest (0 ms total) +50: [----------] 16 tests from SimdFloatingpointUtilTest (2 ms total) 50: 50: [----------] 23 tests from SimdIntegerTest 50: [ RUN ] SimdIntegerTest.setZero @@ -19415,7 +19451,7 @@ 50: [ RUN ] SimdMathTest.sqrtUnsafe 50: [ OK ] SimdMathTest.sqrtUnsafe (0 ms) 50: [ RUN ] SimdMathTest.inv -50: [ OK ] SimdMathTest.inv (1 ms) +50: [ OK ] SimdMathTest.inv (3 ms) 50: [ RUN ] SimdMathTest.maskzInv 50: [ OK ] SimdMathTest.maskzInv (0 ms) 50: [ RUN ] SimdMathTest.cbrt @@ -19427,11 +19463,11 @@ 50: [ RUN ] SimdMathTest.log 50: [ OK ] SimdMathTest.log (0 ms) 50: [ RUN ] SimdMathTest.exp2 -50: [ OK ] SimdMathTest.exp2 (0 ms) +50: [ OK ] SimdMathTest.exp2 (2 ms) 50: [ RUN ] SimdMathTest.exp2Unsafe 50: [ OK ] SimdMathTest.exp2Unsafe (0 ms) 50: [ RUN ] SimdMathTest.exp -50: [ OK ] SimdMathTest.exp (0 ms) +50: [ OK ] SimdMathTest.exp (2 ms) 50: [ RUN ] SimdMathTest.expUnsafe 50: [ OK ] SimdMathTest.expUnsafe (0 ms) 50: [ RUN ] SimdMathTest.pow @@ -19439,15 +19475,15 @@ 50: [ RUN ] SimdMathTest.powUnsafe 50: [ OK ] SimdMathTest.powUnsafe (0 ms) 50: [ RUN ] SimdMathTest.erf -50: [ OK ] SimdMathTest.erf (0 ms) +50: [ OK ] SimdMathTest.erf (1 ms) 50: [ RUN ] SimdMathTest.erfc -50: [ OK ] SimdMathTest.erfc (0 ms) +50: [ OK ] SimdMathTest.erfc (1 ms) 50: [ RUN ] SimdMathTest.sin -50: [ OK ] SimdMathTest.sin (0 ms) +50: [ OK ] SimdMathTest.sin (1 ms) 50: [ RUN ] SimdMathTest.cos -50: [ OK ] SimdMathTest.cos (0 ms) +50: [ OK ] SimdMathTest.cos (1 ms) 50: [ RUN ] SimdMathTest.tan -50: [ OK ] SimdMathTest.tan (0 ms) +50: [ OK ] SimdMathTest.tan (1 ms) 50: [ RUN ] SimdMathTest.asin 50: [ OK ] SimdMathTest.asin (0 ms) 50: [ RUN ] SimdMathTest.acos @@ -19469,7 +19505,7 @@ 50: [ RUN ] SimdMathTest.sqrtSingleAccuracyUnsafe 50: [ OK ] SimdMathTest.sqrtSingleAccuracyUnsafe (0 ms) 50: [ RUN ] SimdMathTest.invSingleAccuracy -50: [ OK ] SimdMathTest.invSingleAccuracy (1 ms) +50: [ OK ] SimdMathTest.invSingleAccuracy (2 ms) 50: [ RUN ] SimdMathTest.cbrtSingleAccuracy 50: [ OK ] SimdMathTest.cbrtSingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.invcbrtSingleAccuracy @@ -19479,11 +19515,11 @@ 50: [ RUN ] SimdMathTest.logSingleAccuracy 50: [ OK ] SimdMathTest.logSingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.exp2SingleAccuracy -50: [ OK ] SimdMathTest.exp2SingleAccuracy (0 ms) +50: [ OK ] SimdMathTest.exp2SingleAccuracy (1 ms) 50: [ RUN ] SimdMathTest.exp2SingleAccuracyUnsafe 50: [ OK ] SimdMathTest.exp2SingleAccuracyUnsafe (0 ms) 50: [ RUN ] SimdMathTest.expSingleAccuracy -50: [ OK ] SimdMathTest.expSingleAccuracy (0 ms) +50: [ OK ] SimdMathTest.expSingleAccuracy (2 ms) 50: [ RUN ] SimdMathTest.expSingleAccuracyUnsafe 50: [ OK ] SimdMathTest.expSingleAccuracyUnsafe (0 ms) 50: [ RUN ] SimdMathTest.powSingleAccuracy @@ -19491,19 +19527,19 @@ 50: [ RUN ] SimdMathTest.powSingleAccuracyUnsafe 50: [ OK ] SimdMathTest.powSingleAccuracyUnsafe (0 ms) 50: [ RUN ] SimdMathTest.erfSingleAccuracy -50: [ OK ] SimdMathTest.erfSingleAccuracy (0 ms) +50: [ OK ] SimdMathTest.erfSingleAccuracy (1 ms) 50: [ RUN ] SimdMathTest.erfcSingleAccuracy -50: [ OK ] SimdMathTest.erfcSingleAccuracy (0 ms) +50: [ OK ] SimdMathTest.erfcSingleAccuracy (2 ms) 50: [ RUN ] SimdMathTest.sinSingleAccuracy -50: [ OK ] SimdMathTest.sinSingleAccuracy (0 ms) +50: [ OK ] SimdMathTest.sinSingleAccuracy (1 ms) 50: [ RUN ] SimdMathTest.cosSingleAccuracy -50: [ OK ] SimdMathTest.cosSingleAccuracy (0 ms) +50: [ OK ] SimdMathTest.cosSingleAccuracy (1 ms) 50: [ RUN ] SimdMathTest.tanSingleAccuracy -50: [ OK ] SimdMathTest.tanSingleAccuracy (0 ms) +50: [ OK ] SimdMathTest.tanSingleAccuracy (2 ms) 50: [ RUN ] SimdMathTest.asinSingleAccuracy -50: [ OK ] SimdMathTest.asinSingleAccuracy (0 ms) +50: [ OK ] SimdMathTest.asinSingleAccuracy (1 ms) 50: [ RUN ] SimdMathTest.acosSingleAccuracy -50: [ OK ] SimdMathTest.acosSingleAccuracy (0 ms) +50: [ OK ] SimdMathTest.acosSingleAccuracy (1 ms) 50: [ RUN ] SimdMathTest.atanSingleAccuracy 50: [ OK ] SimdMathTest.atanSingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.atan2SingleAccuracy @@ -19512,7 +19548,7 @@ 50: [ OK ] SimdMathTest.pmeForceCorrectionSingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.pmePotentialCorrectionSingleAccuracy 50: [ OK ] SimdMathTest.pmePotentialCorrectionSingleAccuracy (0 ms) -50: [----------] 56 tests from SimdMathTest (24 ms total) +50: [----------] 56 tests from SimdMathTest (49 ms total) 50: 50: [----------] 1 test from EmptyArrayRefTest 50: [ RUN ] EmptyArrayRefTest.IsEmpty @@ -19664,9 +19700,9 @@ 50: [----------] 1 test from Simd4VectorOperationsTest (0 ms total) 50: 50: [----------] Global test environment tear-down -50: [==========] 288 tests from 22 test suites ran. (26 ms total) +50: [==========] 288 tests from 22 test suites ran. (61 ms total) 50: [ PASSED ] 288 tests. -50/92 Test #50: SimdUnitTests ............................. Passed 0.04 sec +50/92 Test #50: SimdUnitTests ............................. Passed 0.09 sec test 51 Start 51: CompatibilityHelpersTests @@ -19714,7 +19750,7 @@ 51: [----------] Global test environment tear-down 51: [==========] 9 tests from 6 test suites ran. (0 ms total) 51: [ PASSED ] 9 tests. -51/92 Test #51: CompatibilityHelpersTests ................. Passed 0.01 sec +51/92 Test #51: CompatibilityHelpersTests ................. Passed 0.02 sec test 52 Start 52: GmxAnaTest @@ -19738,7 +19774,7 @@ 52: [ OK ] Entropy.EntropyCompare_200_Linear (0 ms) 52: [ RUN ] Entropy.EntropyCompare_300_Linear 52: [ OK ] Entropy.EntropyCompare_300_Linear (0 ms) -52: [----------] 7 tests from Entropy (0 ms total) +52: [----------] 7 tests from Entropy (1 ms total) 52: 52: [----------] 2 tests from GmxChiTest 52: [ RUN ] GmxChiTest.gmxchiWorksWithAll @@ -19755,7 +19791,7 @@ 52: Now printing out rotamer occupancies... 52: Now calculating Chi product trajectories... 52: Printing chiproductLYS1.xvg and histo-chiprodLYS1.xvg Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg Printing chiproductGLU7.xvg and histo-chiprodGLU7.xvg Printing chiproductLEU8.xvg and histo-chiprodLEU8.xvg -52: [ OK ] GmxChiTest.gmxchiWorksWithAll (478 ms) +52: [ OK ] GmxChiTest.gmxchiWorksWithAll (977 ms) 52: [ RUN ] GmxChiTest.gmxchiWorksWithr0AndrN 52: Analyzing from residue 2 to residue 6 52: 5 residues with dihedrals found @@ -19770,8 +19806,8 @@ 52: Now printing out rotamer occupancies... 52: Now calculating Chi product trajectories... 52: Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg -52: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (350 ms) -52: [----------] 2 tests from GmxChiTest (901 ms total) +52: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (442 ms) +52: [----------] 2 tests from GmxChiTest (1560 ms total) 52: 52: [----------] 10 tests from MindistTest 52: [ RUN ] MindistTest.mindistWorksWithSingleAtoms @@ -19785,7 +19821,7 @@ 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 0: 'atom1' 52: Selected 1: 'atom2' -52: [ OK ] MindistTest.mindistWorksWithSingleAtoms (3 ms) +52: [ OK ] MindistTest.mindistWorksWithSingleAtoms (32 ms) 52: [ RUN ] MindistTest.mindistWorksWithMultipleAtoms 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements @@ -19797,7 +19833,7 @@ 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 2: 'atom3' 52: Selected 3: 'atoms12' -52: [ OK ] MindistTest.mindistWorksWithMultipleAtoms (0 ms) +52: [ OK ] MindistTest.mindistWorksWithMultipleAtoms (3 ms) 52: [ RUN ] MindistTest.mindistDoesNotPickUpContacts 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements @@ -19821,7 +19857,7 @@ 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 0: 'atom1' 52: Selected 1: 'atom2' -52: [ OK ] MindistTest.mindistPicksUpContacts (126 ms) +52: [ OK ] MindistTest.mindistPicksUpContacts (0 ms) 52: [ RUN ] MindistTest.ngWorks 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements @@ -19846,7 +19882,7 @@ 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 3: 'atoms12' 52: Selected 2: 'atom3' -52: [ OK ] MindistTest.groupWorks (242 ms) +52: [ OK ] MindistTest.groupWorks (6 ms) 52: [ RUN ] MindistTest.maxDistWorks 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements @@ -19870,7 +19906,7 @@ 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 0: 'atom1' 52: Selected 1: 'atom2' -52: [ OK ] MindistTest.noPbcWorks (62 ms) +52: [ OK ] MindistTest.noPbcWorks (0 ms) 52: [ RUN ] MindistTest.resPerTimeWorks 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements @@ -19894,8 +19930,8 @@ 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 5: 'atoms123' 52: Special case: making distance matrix between all atoms in group atoms123 -52: [ OK ] MindistTest.matrixWorks (1 ms) -52: [----------] 10 tests from MindistTest (440 ms total) +52: [ OK ] MindistTest.matrixWorks (5 ms) +52: [----------] 10 tests from MindistTest (52 ms total) 52: 52: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 @@ -19912,7 +19948,7 @@ 52: Group 2 ( SOL) has 6 elements 52: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 (1 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 (3 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -19965,7 +20001,7 @@ 52: using another file format for your input. 52: 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 (2 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 (16 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -19988,7 +20024,7 @@ 52: using another file format for your input. 52: 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 (1 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 (3 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -20012,7 +20048,7 @@ 52: using another file format for your input. 52: 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2 (1 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2 (3 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -20036,7 +20072,7 @@ 52: using another file format for your input. 52: 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 (2 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 (3 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -20059,7 +20095,7 @@ 52: using another file format for your input. 52: 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 (1 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 (4 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -20082,13 +20118,13 @@ 52: using another file format for your input. 52: 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 (2 ms) -52: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (21 ms total) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 (3 ms) +52: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (43 ms total) 52: 52: [----------] Global test environment tear-down -52: [==========] 31 tests from 4 test suites ran. (1364 ms total) +52: [==========] 31 tests from 4 test suites ran. (1658 ms total) 52: [ PASSED ] 31 tests. -52/92 Test #52: GmxAnaTest ................................ Passed 1.38 sec +52/92 Test #52: GmxAnaTest ................................ Passed 1.69 sec test 53 Start 53: GmxPreprocessTests @@ -20104,11 +20140,11 @@ 53: 53: [----------] 4 tests from GenconfTest 53: [ RUN ] GenconfTest.nbox_Works -53: [ OK ] GenconfTest.nbox_Works (4 ms) +53: [ OK ] GenconfTest.nbox_Works (2 ms) 53: [ RUN ] GenconfTest.nbox_norenumber_Works 53: [ OK ] GenconfTest.nbox_norenumber_Works (0 ms) 53: [ RUN ] GenconfTest.nbox_dist_Works -53: [ OK ] GenconfTest.nbox_dist_Works (0 ms) +53: [ OK ] GenconfTest.nbox_dist_Works (1 ms) 53: [ RUN ] GenconfTest.nbox_rot_Works 53: center of geometry: 1.733667, 1.477000, 0.905167 53: center of geometry: 1.733667, 1.477000, 0.905167 @@ -20122,8 +20158,8 @@ 53: center of geometry: 1.733667, 1.477000, 0.905167 53: center of geometry: 1.733667, 1.477000, 0.905167 53: center of geometry: 1.733667, 1.477000, 0.905167 -53: [ OK ] GenconfTest.nbox_rot_Works (3 ms) -53: [----------] 4 tests from GenconfTest (9 ms total) +53: [ OK ] GenconfTest.nbox_rot_Works (1 ms) +53: [----------] 4 tests from GenconfTest (6 ms total) 53: 53: [----------] 2 tests from GenionTest 53: [ RUN ] GenionTest.HighConcentrationIonPlacement @@ -20173,7 +20209,7 @@ 53: Replacing solvent molecule 155 (atom 465) with CL 53: Replacing solvent molecule 99 (atom 297) with CL 53: -53: Setting the LD random seed to -676250243 +53: Setting the LD random seed to -236978177 53: 53: Generated 331705 of the 331705 non-bonded parameter combinations 53: @@ -20193,7 +20229,7 @@ 53: Will try to add 4 NA ions and 4 CL ions. 53: Select a continuous group of solvent molecules 53: Selected 1: 'Water' -53: [ OK ] GenionTest.HighConcentrationIonPlacement (608 ms) +53: [ OK ] GenionTest.HighConcentrationIonPlacement (394 ms) 53: [ RUN ] GenionTest.NoIonPlacement 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_input.mdp]: @@ -20225,7 +20261,7 @@ 53: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 53: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 53: No ions to add, will just copy input configuration. -53: Setting the LD random seed to -67110157 +53: Setting the LD random seed to -544412437 53: 53: Generated 331705 of the 331705 non-bonded parameter combinations 53: @@ -20242,8 +20278,8 @@ 53: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] GenionTest.NoIonPlacement (414 ms) -53: [----------] 2 tests from GenionTest (1022 ms total) +53: [ OK ] GenionTest.NoIonPlacement (377 ms) +53: [----------] 2 tests from GenionTest (771 ms total) 53: 53: [----------] 1 test from GenRestrTest 53: [ RUN ] GenRestrTest.SimpleRestraintsGenerated @@ -20331,7 +20367,7 @@ 53: 53: There were 2 NOTEs 53: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GromppDirectiveTest_edgeCaseAtomTypeNames_directives.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -53: Setting the LD random seed to -143661668 +53: Setting the LD random seed to 393252263 53: 53: Generated 10 of the 10 non-bonded parameter combinations 53: @@ -20339,7 +20375,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -1111490883 +53: Setting gen_seed to -35168513 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -20355,7 +20391,7 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] GromppDirectiveTest.edgeCaseAtomTypeNames (4 ms) +53: [ OK ] GromppDirectiveTest.edgeCaseAtomTypeNames (5 ms) 53: [ RUN ] GromppDirectiveTest.NoteOnDihedralNotSumToZero 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -20385,7 +20421,7 @@ 53: 53: 53: There were 3 NOTEs -53: Setting the LD random seed to -287835745 +53: Setting the LD random seed to -1979745925 53: 53: Generated 10 of the 10 non-bonded parameter combinations 53: @@ -20393,7 +20429,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -1346383873 +53: Setting gen_seed to 1810628599 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -20409,9 +20445,9 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] GromppDirectiveTest.NoteOnDihedralNotSumToZero (3 ms) +53: [ OK ] GromppDirectiveTest.NoteOnDihedralNotSumToZero (7 ms) 53: [ RUN ] GromppDirectiveTest.WarnOnDihedralSumDifferentForFreeEnergy -53: Setting the LD random seed to 796753375 +53: Setting the LD random seed to 2004809701 53: 53: Generated 10 of the 10 non-bonded parameter combinations 53: @@ -20419,7 +20455,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to 1879031294 +53: Setting gen_seed to -1611924421 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -20435,8 +20471,8 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] GromppDirectiveTest.WarnOnDihedralSumDifferentForFreeEnergy (7 ms) -53: [----------] 3 tests from GromppDirectiveTest (16 ms total) +53: [ OK ] GromppDirectiveTest.WarnOnDihedralSumDifferentForFreeEnergy (10 ms) +53: [----------] 3 tests from GromppDirectiveTest (23 ms total) 53: 53: [----------] 6 tests from InsertMoleculesTest 53: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration @@ -20470,7 +20506,7 @@ 53: Writing generated configuration to /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoExistingConfiguration_out.gro 53: 53: Output configuration contains 8 atoms in 4 residues -53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration (2 ms) +53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration (1 ms) 53: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox 53: Initialising inter-atomic distances... 53: @@ -20505,7 +20541,7 @@ 53: Writing generated configuration to /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoEmptyBox_out.gro 53: 53: Output configuration contains 10 atoms in 10 residues -53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox (1 ms) +53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox (0 ms) 53: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBoxConcentration 53: Initialising inter-atomic distances... 53: @@ -20540,7 +20576,7 @@ 53: Writing generated configuration to /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoEmptyBoxConcentration_out.gro 53: 53: Output configuration contains 10 atoms in 10 residues -53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBoxConcentration (1 ms) +53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBoxConcentration (0 ms) 53: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoEnlargedBox 53: Reading solute configuration 53: Initialising inter-atomic distances... @@ -20573,7 +20609,7 @@ 53: Writing generated configuration to /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoEnlargedBox_out.gro 53: 53: Output configuration contains 10 atoms in 4 residues -53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEnlargedBox (1 ms) +53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEnlargedBox (2 ms) 53: [ RUN ] InsertMoleculesTest.InsertsMoleculesWithReplacement 53: Reading solute configuration 53: Initialising inter-atomic distances... @@ -20609,7 +20645,7 @@ 53: Writing generated configuration to /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesWithReplacement_out.gro 53: 53: Output configuration contains 632 atoms in 212 residues -53: [ OK ] InsertMoleculesTest.InsertsMoleculesWithReplacement (5 ms) +53: [ OK ] InsertMoleculesTest.InsertsMoleculesWithReplacement (3 ms) 53: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions 53: Initialising inter-atomic distances... 53: @@ -20645,8 +20681,8 @@ 53: Writing generated configuration to /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoFixedPositions_out.gro 53: 53: Output configuration contains 6 atoms in 3 residues -53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions (1 ms) -53: [----------] 6 tests from InsertMoleculesTest (13 ms total) +53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions (4 ms) +53: [----------] 6 tests from InsertMoleculesTest (14 ms total) 53: 53: [----------] 3 tests from MassRepartitioning 53: [ RUN ] MassRepartitioning.ValidCaseWorks @@ -20679,27 +20715,27 @@ 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.HandlesDifferentKindsOfMdpLines (3 ms) +53: [ OK ] GetIrTest.HandlesDifferentKindsOfMdpLines (2 ms) 53: [ RUN ] GetIrTest.RejectsNonCommentLineWithNoEquals -53: [ OK ] GetIrTest.RejectsNonCommentLineWithNoEquals (5 ms) +53: [ OK ] GetIrTest.RejectsNonCommentLineWithNoEquals (8 ms) 53: [ RUN ] GetIrTest.AcceptsKeyWithoutValue 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsKeyWithoutValue_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsKeyWithoutValue (3 ms) +53: [ OK ] GetIrTest.AcceptsKeyWithoutValue (4 ms) 53: [ RUN ] GetIrTest.RejectsValueWithoutKey -53: [ OK ] GetIrTest.RejectsValueWithoutKey (4 ms) +53: [ OK ] GetIrTest.RejectsValueWithoutKey (9 ms) 53: [ RUN ] GetIrTest.RejectsEmptyKeyAndEmptyValue -53: [ OK ] GetIrTest.RejectsEmptyKeyAndEmptyValue (5 ms) +53: [ OK ] GetIrTest.RejectsEmptyKeyAndEmptyValue (16 ms) 53: [ RUN ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsDefineParametersWithValuesIncludingAssignment_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment (3 ms) +53: [ OK ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment (179 ms) 53: [ RUN ] GetIrTest.AcceptsEmptyLines 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsEmptyLines_input.mdp]: @@ -20801,23 +20837,23 @@ 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsElectricField (1 ms) +53: [ OK ] GetIrTest.AcceptsElectricField (2 ms) 53: [ RUN ] GetIrTest.AcceptsElectricFieldPulsed 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricFieldPulsed_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsElectricFieldPulsed (1 ms) +53: [ OK ] GetIrTest.AcceptsElectricFieldPulsed (2 ms) 53: [ RUN ] GetIrTest.AcceptsElectricFieldOscillating 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricFieldOscillating_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsElectricFieldOscillating (1 ms) +53: [ OK ] GetIrTest.AcceptsElectricFieldOscillating (2 ms) 53: [ RUN ] GetIrTest.RejectsDuplicateOldAndNewKeys -53: [ OK ] GetIrTest.RejectsDuplicateOldAndNewKeys (2 ms) +53: [ OK ] GetIrTest.RejectsDuplicateOldAndNewKeys (4 ms) 53: [ RUN ] GetIrTest.AcceptsImplicitSolventNo 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsImplicitSolventNo_input.mdp]: @@ -20826,14 +20862,14 @@ 53: 53: [ OK ] GetIrTest.AcceptsImplicitSolventNo (2 ms) 53: [ RUN ] GetIrTest.RejectsImplicitSolventYes -53: [ OK ] GetIrTest.RejectsImplicitSolventYes (4 ms) +53: [ OK ] GetIrTest.RejectsImplicitSolventYes (7 ms) 53: [ RUN ] GetIrTest.AcceptsMimic 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsMimic_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsMimic (3 ms) +53: [ OK ] GetIrTest.AcceptsMimic (2 ms) 53: [ RUN ] GetIrTest.AcceptsTransformationCoord 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsTransformationCoord_input.mdp, line 11]: @@ -20858,7 +20894,7 @@ 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.InvalidTransformationCoordWithConstraint (3 ms) +53: [ OK ] GetIrTest.InvalidTransformationCoordWithConstraint (1 ms) 53: [ RUN ] GetIrTest.InvalidPullCoordWithConstraintInTransformationExpression 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidPullCoordWithConstraintInTransformationExpression_input.mdp, line 10]: @@ -20882,7 +20918,7 @@ 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.InvalidTransformationCoordDxValue (2 ms) +53: [ OK ] GetIrTest.InvalidTransformationCoordDxValue (1 ms) 53: [ RUN ] GetIrTest.MissingTransformationCoordExpression 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MissingTransformationCoordExpression_input.mdp, line 5]: @@ -20896,11 +20932,11 @@ 53: 53: [ OK ] GetIrTest.MissingTransformationCoordExpression (1 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep -53: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep (2 ms) +53: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep (1 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta 53: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta (1 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep -53: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep (2 ms) +53: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep (1 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta 53: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta (1 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch @@ -20912,7 +20948,7 @@ 53: potentials. 53: 53: -53: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch (2 ms) +53: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch (1 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta_input.mdp]: @@ -20939,7 +20975,7 @@ 53: simulation after 100001 steps. 53: 53: -53: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch (1 ms) +53: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch (106 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta_input.mdp]: @@ -20948,12 +20984,12 @@ 53: simulation after 100001 steps. 53: 53: -53: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta (1 ms) +53: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta (2 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep 53: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep (1 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta 53: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta (1 ms) -53: [----------] 35 tests from GetIrTest (89 ms total) +53: [----------] 35 tests from GetIrTest (389 ms total) 53: 53: [----------] 6 tests from SolvateTest 53: [ RUN ] SolvateTest.cs_box_Works @@ -21039,7 +21075,7 @@ 53: Density : 974.777 (g/l) 53: Number of solvent molecules: 886 53: -53: [ OK ] SolvateTest.cs_cp_Works (18 ms) +53: [ OK ] SolvateTest.cs_cp_Works (24 ms) 53: [ RUN ] SolvateTest.cs_cp_p_Works 53: Reading solute configuration 53: Reading solvent configuration @@ -21084,7 +21120,7 @@ 53: 53: Processing topology 53: Adding line for 886 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_cs_cp_p_Works_spc-and-methanol.top) -53: [ OK ] SolvateTest.cs_cp_p_Works (19 ms) +53: [ OK ] SolvateTest.cs_cp_p_Works (25 ms) 53: [ RUN ] SolvateTest.shell_Works 53: Reading solute configuration 53: Reading solvent configuration @@ -21128,7 +21164,7 @@ 53: Density : 279.3 (g/l) 53: Number of solvent molecules: 252 53: -53: [ OK ] SolvateTest.shell_Works (12 ms) +53: [ OK ] SolvateTest.shell_Works (15 ms) 53: [ RUN ] SolvateTest.update_Topology_Works 53: Reading solute configuration 53: Reading solvent configuration @@ -21175,7 +21211,7 @@ 53: Processing topology 53: Adding line for 1876 solvent molecules with resname (HOH) to topology file (/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) 53: Adding line for 2169 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) -53: [ OK ] SolvateTest.update_Topology_Works (70 ms) +53: [ OK ] SolvateTest.update_Topology_Works (91 ms) 53: [ RUN ] SolvateTest.cs_pdb_big_box_Works 53: Reading solvent configuration 53: @@ -21216,8 +21252,8 @@ 53: Density : 826.409 (g/l) 53: Number of solvent molecules: 221 53: -53: [ OK ] SolvateTest.cs_pdb_big_box_Works (7 ms) -53: [----------] 6 tests from SolvateTest (132 ms total) +53: [ OK ] SolvateTest.cs_pdb_big_box_Works (8 ms) +53: [----------] 6 tests from SolvateTest (170 ms total) 53: 53: [----------] 1 test from TopDirTests 53: [ RUN ] TopDirTests.NamesArrayHasCorrectSize @@ -21495,7 +21531,7 @@ 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVtemp_dl (0 ms) -53: [----------] 95 tests from InteractionFunctionKind/ConvertInteractionsTest (1 ms total) +53: [----------] 95 tests from InteractionFunctionKind/ConvertInteractionsTest (2 ms total) 53: 53: [----------] 45 tests from SinglePeptideFragments/EditconfTest 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/0 @@ -21503,13 +21539,13 @@ 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/0 (3 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/0 (5 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/1 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/1 (1 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/1 (3 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/2 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21527,13 +21563,13 @@ 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/4 (2 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/4 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/5 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/5 (2 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/5 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/6 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21545,13 +21581,13 @@ 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/7 (3 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/7 (2 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/8 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/8 (3 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/8 (2 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/0 53: 53: Select a group for output: @@ -21561,7 +21597,7 @@ 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/0 (2 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/0 (3 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/1 53: 53: Select a group for output: @@ -21571,7 +21607,7 @@ 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/1 (2 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/1 (3 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/2 53: 53: Select a group for output: @@ -21581,7 +21617,7 @@ 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/2 (2 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/2 (3 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/3 53: 53: Select a group for output: @@ -21591,7 +21627,7 @@ 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/3 (2 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/3 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/4 53: 53: Select a group for output: @@ -21621,7 +21657,7 @@ 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/6 (1 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/6 (2 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/7 53: 53: Select a group for output: @@ -21654,7 +21690,7 @@ 53: box volume : 338.10 (nm^3) 53: shift : 0.212 1.187 3.527 (nm) 53: new center : 4.028 2.819 3.723 (nm) -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/0 (3 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/0 (5 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/1 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21667,7 +21703,7 @@ 53: box volume : 338.10 (nm^3) 53: shift : 0.212 1.187 3.527 (nm) 53: new center : 4.028 2.819 3.723 (nm) -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/1 (3 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/1 (6 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/2 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21680,7 +21716,7 @@ 53: box volume : 338.10 (nm^3) 53: shift : 0.212 1.187 3.527 (nm) 53: new center : 4.028 2.819 3.723 (nm) -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/2 (3 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/2 (4 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/3 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21693,7 +21729,7 @@ 53: box volume : 338.10 (nm^3) 53: shift : 0.212 1.187 3.527 (nm) 53: new center : 4.028 2.819 3.723 (nm) -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/3 (2 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/3 (4 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/4 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21706,7 +21742,7 @@ 53: box volume : 338.10 (nm^3) 53: shift : 0.212 1.187 3.527 (nm) 53: new center : 4.028 2.819 3.723 (nm) -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/4 (1 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/4 (2 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/5 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21732,7 +21768,7 @@ 53: box volume : 338.10 (nm^3) 53: shift : 0.212 1.187 3.527 (nm) 53: new center : 4.028 2.819 3.723 (nm) -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/6 (2 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/6 (4 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/7 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21758,7 +21794,7 @@ 53: box volume : 338.10 (nm^3) 53: shift : 0.212 1.187 3.527 (nm) 53: new center : 4.028 2.819 3.723 (nm) -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/8 (3 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/8 (2 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/0 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21778,7 +21814,7 @@ 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/0 (3 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/0 (4 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/1 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21798,7 +21834,7 @@ 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/1 (3 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/1 (4 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/2 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21858,7 +21894,7 @@ 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/4 (2 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/4 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/5 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21898,7 +21934,7 @@ 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/6 (2 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/6 (3 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/7 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21957,7 +21993,7 @@ 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/0 (2 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/0 (5 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/1 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21976,7 +22012,7 @@ 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/1 (2 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/1 (3 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/2 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -22014,7 +22050,7 @@ 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/3 (4 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/3 (5 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/4 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -22052,7 +22088,7 @@ 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/5 (1 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/5 (3 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/6 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -22071,7 +22107,7 @@ 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/6 (2 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/6 (3 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/7 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -22090,7 +22126,7 @@ 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/7 (2 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/7 (3 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/8 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -22109,8 +22145,8 @@ 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/8 (3 ms) -53: [----------] 45 tests from SinglePeptideFragments/EditconfTest (123 ms total) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/8 (5 ms) +53: [----------] 45 tests from SinglePeptideFragments/EditconfTest (145 ms total) 53: 53: [----------] 16 tests from CorrectVelocity/MaxwellTest 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/0 @@ -22118,13 +22154,13 @@ 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/1 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/1 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/2 -53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/2 (0 ms) +53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/2 (1 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/3 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/3 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/4 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/4 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/5 -53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/5 (0 ms) +53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/5 (2 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/6 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/6 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/7 @@ -22144,20 +22180,20 @@ 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/14 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/14 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/15 -53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/15 (1 ms) -53: [----------] 16 tests from CorrectVelocity/MaxwellTest (13 ms total) +53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/15 (0 ms) +53: [----------] 16 tests from CorrectVelocity/MaxwellTest (14 ms total) 53: 53: [----------] 23 tests from CMAPDefinesAndErrors/GromppDirectiveTest 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/0 -53: Setting the LD random seed to -880807945 +53: Setting the LD random seed to -2097450 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/0 (8 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/0 (10 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/1 -53: Setting the LD random seed to 939519931 -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/1 (6 ms) +53: Setting the LD random seed to 533723639 +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/1 (13 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/2 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -22179,7 +22215,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -423891657 +53: Setting the LD random seed to 771751741 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22187,7 +22223,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -34291842 +53: Setting gen_seed to -18383105 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -22225,7 +22261,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -205537 +53: Setting the LD random seed to 2077687804 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22233,7 +22269,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -1644183681 +53: Setting gen_seed to 668335989 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -22249,7 +22285,7 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/3 (3 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/3 (4 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/4 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -22271,7 +22307,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to 1299734110 +53: Setting the LD random seed to -1078019665 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22279,7 +22315,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -33833537 +53: Setting gen_seed to -274838297 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -22317,7 +22353,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -42213698 +53: Setting the LD random seed to -85006362 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22325,7 +22361,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -1086325105 +53: Setting gen_seed to -1208207145 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -22341,12 +22377,12 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/5 (3 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/5 (8 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/6 -53: Setting the LD random seed to -16793667 -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/6 (6 ms) +53: Setting the LD random seed to 585093044 +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/6 (8 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/7 -53: Setting the LD random seed to -1616965683 +53: Setting the LD random seed to -1090846737 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22354,15 +22390,15 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -1182437 +53: Setting gen_seed to 1593638899 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/7 (7 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/7 (11 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/8 -53: Setting the LD random seed to 503119855 -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/8 (5 ms) +53: Setting the LD random seed to 1609293782 +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/8 (14 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/9 -53: Setting the LD random seed to -8520289 +53: Setting the LD random seed to -278729234 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22370,12 +22406,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -785448970 +53: Setting gen_seed to 2138570685 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/9 (6 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/9 (14 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/10 -53: Setting the LD random seed to 1560148959 +53: Setting the LD random seed to -545265665 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22383,12 +22419,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -323502721 +53: Setting gen_seed to -612403266 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/10 (6 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/10 (14 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/11 -53: Setting the LD random seed to -1107366051 +53: Setting the LD random seed to -1094716939 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22396,12 +22432,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to 1305370614 +53: Setting gen_seed to -33687811 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/11 (7 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/11 (13 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/12 -53: Setting the LD random seed to 1504141303 +53: Setting the LD random seed to 2000411574 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22409,12 +22445,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to 1476361215 +53: Setting gen_seed to -34832906 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/12 (8 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/12 (340 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/13 -53: Setting the LD random seed to 1065140092 +53: Setting the LD random seed to -555010057 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22422,12 +22458,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -34029121 +53: Setting gen_seed to 1526595565 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/13 (6 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/13 (492 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/14 -53: Setting the LD random seed to -647015715 +53: Setting the LD random seed to -692130305 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22435,12 +22471,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to 1297088253 +53: Setting gen_seed to 1828384511 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/14 (5 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/14 (229 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/15 -53: Setting the LD random seed to -1075916865 +53: Setting the LD random seed to -1093747729 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22448,10 +22484,10 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to 2143286949 +53: Setting gen_seed to -319816259 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/15 (6 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/15 (19 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/16 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -22473,7 +22509,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -320931841 +53: Setting the LD random seed to 2139060728 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22481,7 +22517,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to 1668251039 +53: Setting gen_seed to -100993747 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -22519,7 +22555,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -50631898 +53: Setting the LD random seed to -1124647065 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22527,7 +22563,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -624669777 +53: Setting gen_seed to -656526401 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -22543,16 +22579,16 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/17 (4 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/17 (6 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/18 -53: Setting the LD random seed to 2096255993 +53: Setting the LD random seed to -2031681617 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/18 (5 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/18 (9 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/19 -53: Setting the LD random seed to -44574794 +53: Setting the LD random seed to -268566789 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22560,7 +22596,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -540544025 +53: Setting gen_seed to -33620227 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -22576,14 +22612,14 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/19 (6 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/19 (14 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/20 -53: Setting the LD random seed to -50413573 +53: Setting the LD random seed to 1609588437 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/20 (5 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/20 (49 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/21 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -22605,7 +22641,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -695208197 +53: Setting the LD random seed to -1655973921 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22613,7 +22649,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -1426752029 +53: Setting gen_seed to 2144534452 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -22629,18 +22665,18 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/21 (3 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/21 (4 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/22 -53: Setting the LD random seed to -276828673 +53: Setting the LD random seed to -491651090 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/22 (6 ms) -53: [----------] 23 tests from CMAPDefinesAndErrors/GromppDirectiveTest (134 ms total) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/22 (20 ms) +53: [----------] 23 tests from CMAPDefinesAndErrors/GromppDirectiveTest (1315 ms total) 53: 53: [----------] Global test environment tear-down -53: [==========] 260 tests from 16 test suites ran. (1559 ms total) +53: [==========] 260 tests from 16 test suites ran. (2856 ms total) 53: [ PASSED ] 220 tests. 53: [ SKIPPED ] 40 tests, listed below: 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/GB_1_2_Pol_ @@ -22683,7 +22719,7 @@ 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVbonded_dl 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVrestraint_dl 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVtemp_dl -53/92 Test #53: GmxPreprocessTests ........................ Passed 1.58 sec +53/92 Test #53: GmxPreprocessTests ........................ Passed 2.88 sec test 54 Start 54: Pdb2gmx1Test @@ -22772,7 +22808,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (18 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (45 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -22855,7 +22891,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (18 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (55 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -22934,7 +22970,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (16 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (284 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23015,7 +23051,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (17 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (169 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23098,7 +23134,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (45 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (293 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23181,7 +23217,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (17 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (491 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23267,7 +23303,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (20 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (453 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23349,7 +23385,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (17 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (27 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23433,7 +23469,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (16 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (305 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23519,7 +23555,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (49 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (757 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23599,7 +23635,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (17 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (374 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23682,7 +23718,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (17 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (306 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23761,7 +23797,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (16 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (110 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23842,7 +23878,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (15 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (213 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23925,7 +23961,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (43 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (347 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24008,7 +24044,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (17 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (355 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24094,7 +24130,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (18 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (161 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24176,7 +24212,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (17 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (176 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24260,7 +24296,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (16 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (326 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24346,7 +24382,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (48 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (450 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24426,7 +24462,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (16 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (398 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24509,7 +24545,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (17 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (344 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24588,7 +24624,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (16 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (257 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24669,7 +24705,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (18 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (347 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24752,7 +24788,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (44 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (381 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24835,7 +24871,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (17 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (70 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24921,7 +24957,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (18 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (35 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -25003,7 +25039,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (17 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (36 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -25087,7 +25123,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (16 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (37 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -25173,13 +25209,13 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (48 ms) -54: [----------] 30 tests from Oplsaa/Pdb2gmxTest (697 ms total) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (86 ms) +54: [----------] 30 tests from Oplsaa/Pdb2gmxTest (7708 ms total) 54: 54: [----------] Global test environment tear-down -54: [==========] 30 tests from 1 test suite ran. (698 ms total) +54: [==========] 30 tests from 1 test suite ran. (7709 ms total) 54: [ PASSED ] 30 tests. -54/92 Test #54: Pdb2gmx1Test .............................. Passed 0.71 sec +54/92 Test #54: Pdb2gmx1Test .............................. Passed 7.73 sec test 55 Start 55: Pdb2gmx2Test @@ -25404,7 +25440,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (42 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -25623,7 +25659,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (39 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -25838,7 +25874,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (40 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -26055,7 +26091,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (17 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (35 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -26274,7 +26310,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (36 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (68 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -26493,7 +26529,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (18 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (37 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -26715,7 +26751,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (20 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (56 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -26933,7 +26969,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (59 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -27153,7 +27189,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (18 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (47 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -27375,7 +27411,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (36 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (82 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -27591,7 +27627,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (18 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (41 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -27810,7 +27846,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (19 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (43 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -28025,7 +28061,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (44 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -28242,7 +28278,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (44 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -28461,7 +28497,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (37 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (73 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -28680,7 +28716,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (38 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -28902,7 +28938,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (55 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -29120,7 +29156,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (46 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -29340,7 +29376,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (55 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -29562,8 +29598,8 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (38 ms) -55: [----------] 20 tests from G43a1/Pdb2gmxTest (472 ms total) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (81 ms) +55: [----------] 20 tests from G43a1/Pdb2gmxTest (1036 ms total) 55: 55: [----------] 20 tests from G53a6/Pdb2gmxTest 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file @@ -29791,7 +29827,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (42 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -30020,7 +30056,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (322 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -30245,7 +30281,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (262 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -30472,7 +30508,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (144 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -30701,7 +30737,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (39 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (153 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -30930,7 +30966,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (23 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (45 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -31162,7 +31198,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (49 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -31390,7 +31426,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (44 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -31620,7 +31656,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (45 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -31852,7 +31888,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (40 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (93 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -32078,7 +32114,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (56 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -32307,7 +32343,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (73 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -32532,7 +32568,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (61 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -32759,7 +32795,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (39 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -32988,7 +33024,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (39 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (67 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -33217,7 +33253,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (233 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -33449,7 +33485,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (126 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -33677,7 +33713,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (84 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -33907,7 +33943,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (45 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -34139,13 +34175,13 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (40 ms) -55: [----------] 20 tests from G53a6/Pdb2gmxTest (531 ms total) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (71 ms) +55: [----------] 20 tests from G53a6/Pdb2gmxTest (2065 ms total) 55: 55: [----------] Global test environment tear-down -55: [==========] 40 tests from 2 test suites ran. (1003 ms total) +55: [==========] 40 tests from 2 test suites ran. (3101 ms total) 55: [ PASSED ] 40 tests. -55/92 Test #55: Pdb2gmx2Test .............................. Passed 1.02 sec +55/92 Test #55: Pdb2gmx2Test .............................. Passed 3.12 sec test 56 Start 56: Pdb2gmx3Test @@ -34245,7 +34281,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (24 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (338 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b @@ -34339,7 +34375,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (160 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b @@ -34429,7 +34465,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (47 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b @@ -34521,7 +34557,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (48 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b @@ -34615,7 +34651,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (55 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (95 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b @@ -34709,7 +34745,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (23 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (41 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b @@ -34806,7 +34842,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (43 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b @@ -34899,7 +34935,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (24 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (50 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b @@ -34994,7 +35030,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (28 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (52 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b @@ -35091,8 +35127,8 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (59 ms) -56: [----------] 10 tests from Amber/Pdb2gmxTest (312 ms total) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (120 ms) +56: [----------] 10 tests from Amber/Pdb2gmxTest (998 ms total) 56: 56: [----------] 1 test from AmberTip4p/Pdb2gmxTest 56: [ RUN ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full @@ -35170,8 +35206,8 @@ 56: The Amber99sb-ildn force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full (10 ms) -56: [----------] 1 test from AmberTip4p/Pdb2gmxTest (10 ms total) +56: [ OK ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full (26 ms) +56: [----------] 1 test from AmberTip4p/Pdb2gmxTest (26 ms total) 56: 56: [----------] 12 tests from Charmm/Pdb2gmxTest 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file @@ -35271,7 +35307,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (40 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (38 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -35372,7 +35408,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (57 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -35469,7 +35505,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (45 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -35568,7 +35604,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (18 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (39 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -35669,7 +35705,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (47 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (82 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -35756,7 +35792,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (10 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (22 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -35857,7 +35893,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (38 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -35961,7 +35997,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (55 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -36061,7 +36097,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (44 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -36163,7 +36199,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (47 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -36267,7 +36303,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (52 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (97 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -36357,8 +36393,8 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (11 ms) -56: [----------] 12 tests from Charmm/Pdb2gmxTest (307 ms total) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (24 ms) +56: [----------] 12 tests from Charmm/Pdb2gmxTest (594 ms total) 56: 56: [----------] 8 tests from ChainSep/Pdb2gmxTest 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file @@ -36472,7 +36508,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (20 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (40 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -36666,7 +36702,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (20 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (39 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -36778,7 +36814,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (22 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (40 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -36972,7 +37008,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (20 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (45 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -37090,7 +37126,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (20 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (43 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -37328,7 +37364,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (21 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (40 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -37434,7 +37470,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (20 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (45 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -37585,8 +37621,8 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (17 ms) -56: [----------] 8 tests from ChainSep/Pdb2gmxTest (163 ms total) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (65 ms) +56: [----------] 8 tests from ChainSep/Pdb2gmxTest (362 ms total) 56: 56: [----------] 4 tests from ChainChanges/Pdb2gmxTest 56: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file @@ -37730,7 +37766,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (13 ms) +56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (25 ms) 56: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -37872,7 +37908,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (13 ms) +56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (189 ms) 56: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -38014,7 +38050,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (14 ms) +56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (137 ms) 56: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -38156,8 +38192,8 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (14 ms) -56: [----------] 4 tests from ChainChanges/Pdb2gmxTest (56 ms total) +56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (35 ms) +56: [----------] 4 tests from ChainChanges/Pdb2gmxTest (388 ms total) 56: 56: [----------] 4 tests from Cyclic/Pdb2gmxTest 56: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file @@ -38414,7 +38450,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (168 ms) +56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (358 ms) 56: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -38501,7 +38537,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (43 ms) +56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (119 ms) 56: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -38681,7 +38717,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (248 ms) +56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (546 ms) 56: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -38768,13 +38804,13 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (45 ms) -56: [----------] 4 tests from Cyclic/Pdb2gmxTest (506 ms total) +56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (331 ms) +56: [----------] 4 tests from Cyclic/Pdb2gmxTest (1357 ms total) 56: 56: [----------] Global test environment tear-down -56: [==========] 39 tests from 6 test suites ran. (1356 ms total) +56: [==========] 39 tests from 6 test suites ran. (3727 ms total) 56: [ PASSED ] 39 tests. -56/92 Test #56: Pdb2gmx3Test .............................. Passed 1.37 sec +56/92 Test #56: Pdb2gmx3Test .............................. Passed 3.75 sec test 57 Start 57: CorrelationsTest @@ -38785,26 +38821,26 @@ 57: [----------] Global test environment set-up. 57: [----------] 10 tests from AutocorrTest 57: [ RUN ] AutocorrTest.EacNormal -57: [ OK ] AutocorrTest.EacNormal (38 ms) +57: [ OK ] AutocorrTest.EacNormal (34 ms) 57: [ RUN ] AutocorrTest.EacNoNormalize -57: [ OK ] AutocorrTest.EacNoNormalize (20 ms) +57: [ OK ] AutocorrTest.EacNoNormalize (25 ms) 57: [ RUN ] AutocorrTest.EacCos -57: [ OK ] AutocorrTest.EacCos (47 ms) +57: [ OK ] AutocorrTest.EacCos (120 ms) 57: [ RUN ] AutocorrTest.EacVector -57: [ OK ] AutocorrTest.EacVector (70 ms) +57: [ OK ] AutocorrTest.EacVector (81 ms) 57: [ RUN ] AutocorrTest.EacRcross -57: [ OK ] AutocorrTest.EacRcross (0 ms) +57: [ OK ] AutocorrTest.EacRcross (1 ms) 57: [ RUN ] AutocorrTest.EacP0 -57: [ OK ] AutocorrTest.EacP0 (77 ms) +57: [ OK ] AutocorrTest.EacP0 (74 ms) 57: [ RUN ] AutocorrTest.EacP1 -57: [ OK ] AutocorrTest.EacP1 (67 ms) +57: [ OK ] AutocorrTest.EacP1 (123 ms) 57: [ RUN ] AutocorrTest.EacP2 -57: [ OK ] AutocorrTest.EacP2 (226 ms) +57: [ OK ] AutocorrTest.EacP2 (210 ms) 57: [ RUN ] AutocorrTest.EacP3 -57: [ OK ] AutocorrTest.EacP3 (164 ms) +57: [ OK ] AutocorrTest.EacP3 (82 ms) 57: [ RUN ] AutocorrTest.EacP4 -57: [ OK ] AutocorrTest.EacP4 (67 ms) -57: [----------] 10 tests from AutocorrTest (782 ms total) +57: [ OK ] AutocorrTest.EacP4 (62 ms) +57: [----------] 10 tests from AutocorrTest (817 ms total) 57: 57: [----------] 10 tests from ExpfitTest 57: [ RUN ] ExpfitTest.EffnEXP1 @@ -38812,22 +38848,22 @@ 57: [ RUN ] ExpfitTest.EffnEXP2 57: [ OK ] ExpfitTest.EffnEXP2 (0 ms) 57: [ RUN ] ExpfitTest.EffnEXPEXP -57: [ OK ] ExpfitTest.EffnEXPEXP (0 ms) +57: [ OK ] ExpfitTest.EffnEXPEXP (1 ms) 57: [ RUN ] ExpfitTest.EffnEXP5 -57: [ OK ] ExpfitTest.EffnEXP5 (2 ms) +57: [ OK ] ExpfitTest.EffnEXP5 (4 ms) 57: [ RUN ] ExpfitTest.EffnEXP7 -57: [ OK ] ExpfitTest.EffnEXP7 (1 ms) +57: [ OK ] ExpfitTest.EffnEXP7 (3 ms) 57: [ RUN ] ExpfitTest.EffnEXP9 -57: [ OK ] ExpfitTest.EffnEXP9 (8 ms) +57: [ OK ] ExpfitTest.EffnEXP9 (13 ms) 57: [ RUN ] ExpfitTest.EffnERF -57: [ OK ] ExpfitTest.EffnERF (1 ms) +57: [ OK ] ExpfitTest.EffnERF (2 ms) 57: [ RUN ] ExpfitTest.EffnERREST -57: [ OK ] ExpfitTest.EffnERREST (1 ms) +57: [ OK ] ExpfitTest.EffnERREST (2 ms) 57: [ RUN ] ExpfitTest.EffnVAC -57: [ OK ] ExpfitTest.EffnVAC (3 ms) +57: [ OK ] ExpfitTest.EffnVAC (6 ms) 57: [ RUN ] ExpfitTest.EffnPRES -57: [ OK ] ExpfitTest.EffnPRES (7 ms) -57: [----------] 10 tests from ExpfitTest (27 ms total) +57: [ OK ] ExpfitTest.EffnPRES (17 ms) +57: [----------] 10 tests from ExpfitTest (52 ms total) 57: 57: [----------] 1 test from ManyAutocorrelationTest 57: [ RUN ] ManyAutocorrelationTest.Empty @@ -38835,9 +38871,9 @@ 57: [----------] 1 test from ManyAutocorrelationTest (0 ms total) 57: 57: [----------] Global test environment tear-down -57: [==========] 21 tests from 3 test suites ran. (814 ms total) +57: [==========] 21 tests from 3 test suites ran. (1073 ms total) 57: [ PASSED ] 21 tests. -57/92 Test #57: CorrelationsTest .......................... Passed 0.83 sec +57/92 Test #57: CorrelationsTest .......................... Passed 1.09 sec test 58 Start 58: AnalysisDataUnitTests @@ -38872,7 +38908,7 @@ 58: [ OK ] AnalysisDataCommonTest/0.CanAddModuleAfterStoredData (0 ms) 58: [ RUN ] AnalysisDataCommonTest/0.LimitedStorageWorks 58: [ OK ] AnalysisDataCommonTest/0.LimitedStorageWorks (0 ms) -58: [----------] 8 tests from AnalysisDataCommonTest/0 (2 ms total) +58: [----------] 8 tests from AnalysisDataCommonTest/0 (1 ms total) 58: 58: [----------] 8 tests from AnalysisDataCommonTest/1, where TypeParam = gmx::test::(anonymous namespace)::DataSetsInputData 58: [ RUN ] AnalysisDataCommonTest/1.CallsModuleCorrectly @@ -38891,7 +38927,7 @@ 58: [ OK ] AnalysisDataCommonTest/1.CanAddModuleAfterStoredData (0 ms) 58: [ RUN ] AnalysisDataCommonTest/1.LimitedStorageWorks 58: [ OK ] AnalysisDataCommonTest/1.LimitedStorageWorks (0 ms) -58: [----------] 8 tests from AnalysisDataCommonTest/1 (2 ms total) +58: [----------] 8 tests from AnalysisDataCommonTest/1 (1 ms total) 58: 58: [----------] 8 tests from AnalysisDataCommonTest/2, where TypeParam = gmx::test::(anonymous namespace)::MultipointInputData 58: [ RUN ] AnalysisDataCommonTest/2.CallsModuleCorrectly @@ -38910,7 +38946,7 @@ 58: [ OK ] AnalysisDataCommonTest/2.CanAddModuleAfterStoredData (0 ms) 58: [ RUN ] AnalysisDataCommonTest/2.LimitedStorageWorks 58: [ OK ] AnalysisDataCommonTest/2.LimitedStorageWorks (0 ms) -58: [----------] 8 tests from AnalysisDataCommonTest/2 (1 ms total) +58: [----------] 8 tests from AnalysisDataCommonTest/2 (2 ms total) 58: 58: [----------] 8 tests from AnalysisDataCommonTest/3, where TypeParam = gmx::test::(anonymous namespace)::MultipointDataSetsInputData 58: [ RUN ] AnalysisDataCommonTest/3.CallsModuleCorrectly @@ -38929,7 +38965,7 @@ 58: [ OK ] AnalysisDataCommonTest/3.CanAddModuleAfterStoredData (0 ms) 58: [ RUN ] AnalysisDataCommonTest/3.LimitedStorageWorks 58: [ OK ] AnalysisDataCommonTest/3.LimitedStorageWorks (0 ms) -58: [----------] 8 tests from AnalysisDataCommonTest/3 (1 ms total) +58: [----------] 8 tests from AnalysisDataCommonTest/3 (2 ms total) 58: 58: [----------] 4 tests from AnalysisArrayDataTest 58: [ RUN ] AnalysisArrayDataTest.CallsModuleCorrectly @@ -38995,7 +39031,7 @@ 58: [ OK ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll (0 ms) 58: [ RUN ] WeightedHistogramModuleTest.HandlesMultipleDataSets 58: [ OK ] WeightedHistogramModuleTest.HandlesMultipleDataSets (0 ms) -58: [----------] 3 tests from WeightedHistogramModuleTest (1 ms total) +58: [----------] 3 tests from WeightedHistogramModuleTest (2 ms total) 58: 58: [----------] 3 tests from BinAverageModuleTest 58: [ RUN ] BinAverageModuleTest.ComputesCorrectly @@ -39015,7 +39051,7 @@ 58: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth (0 ms) 58: [ RUN ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins 58: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins (0 ms) -58: [----------] 4 tests from AbstractAverageHistogramTest (1 ms total) +58: [----------] 4 tests from AbstractAverageHistogramTest (2 ms total) 58: 58: [----------] 3 tests from LifetimeModuleTest 58: [ RUN ] LifetimeModuleTest.BasicTest @@ -39027,9 +39063,9 @@ 58: [----------] 3 tests from LifetimeModuleTest (1 ms total) 58: 58: [----------] Global test environment tear-down -58: [==========] 69 tests from 14 test suites ran. (19 ms total) +58: [==========] 69 tests from 14 test suites ran. (20 ms total) 58: [ PASSED ] 69 tests. -58/92 Test #58: AnalysisDataUnitTests ..................... Passed 0.03 sec +58/92 Test #58: AnalysisDataUnitTests ..................... Passed 0.12 sec test 59 Start 59: CoordinateIOTests @@ -39050,8 +39086,8 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] OutputSelectorDeathTest.RejectsBadSelection (2 ms) -59: [----------] 1 test from OutputSelectorDeathTest (2 ms total) +59: [ OK ] OutputSelectorDeathTest.RejectsBadSelection (164 ms) +59: [----------] 1 test from OutputSelectorDeathTest (164 ms total) 59: 59: [----------] 5 tests from TrajectoryFrameWriterTest 59: [ RUN ] TrajectoryFrameWriterTest.RejectsWrongFiletype @@ -39065,7 +39101,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] TrajectoryFrameWriterTest.RejectsWrongFiletype (1 ms) +59: [ OK ] TrajectoryFrameWriterTest.RejectsWrongFiletype (2 ms) 59: [ RUN ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39111,10 +39147,10 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (2 ms) +59: [ OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (3 ms) 59: [ RUN ] TrajectoryFrameWriterTest.TNGOutputWorks 59: [ OK ] TrajectoryFrameWriterTest.TNGOutputWorks (0 ms) -59: [----------] 5 tests from TrajectoryFrameWriterTest (5 ms total) +59: [----------] 5 tests from TrajectoryFrameWriterTest (8 ms total) 59: 59: [----------] 5 tests from OutputAdapterContainer 59: [ RUN ] OutputAdapterContainer.MakeEmpty @@ -39212,7 +39248,7 @@ 59: using another file format for your input. 59: 59: [ OK ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible (1 ms) -59: [----------] 5 tests from SetAtomsTest (5 ms total) +59: [----------] 5 tests from SetAtomsTest (8 ms total) 59: 59: [----------] 2 tests from SetBothTimeTest 59: [ RUN ] SetBothTimeTest.StartTimeZeroWorks @@ -39306,7 +39342,7 @@ 59: using another file format for your input. 59: 59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 (1 ms) -59: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (6 ms total) +59: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (10 ms total) 59: 59: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles 59: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/0 @@ -39345,7 +39381,7 @@ 59: using another file format for your input. 59: 59: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/2 (1 ms) -59: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (3 ms total) +59: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (5 ms total) 59: 59: [----------] 3 tests from ModuleUnSupported/SetAtomsUnSupportedFiles 59: [ RUN ] ModuleUnSupported/SetAtomsUnSupportedFiles.Works/0 @@ -39378,7 +39414,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/0 (2 ms) +59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/0 (3 ms) 59: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/1 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39400,7 +39436,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/1 (2 ms) +59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/1 (3 ms) 59: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/2 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39422,7 +39458,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/2 (2 ms) +59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/2 (3 ms) 59: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/3 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39444,8 +39480,8 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/3 (2 ms) -59: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (9 ms total) +59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/3 (3 ms) +59: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (14 ms total) 59: 59: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles 59: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/0 @@ -39484,7 +39520,7 @@ 59: using another file format for your input. 59: 59: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/2 (1 ms) -59: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles (3 ms total) +59: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles (5 ms total) 59: 59: [----------] 3 tests from ModuleUnSupported/SetVelocityUnSupportedFiles 59: [ RUN ] ModuleUnSupported/SetVelocityUnSupportedFiles.Works/0 @@ -39520,7 +39556,7 @@ 59: using another file format for your input. 59: 59: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/1 (1 ms) -59: [----------] 2 tests from ModuleSupported/SetForceSupportedFiles (2 ms total) +59: [----------] 2 tests from ModuleSupported/SetForceSupportedFiles (3 ms total) 59: 59: [----------] 4 tests from ModuleUnSupported/SetForceUnSupportedFiles 59: [ RUN ] ModuleUnSupported/SetForceUnSupportedFiles.Works/0 @@ -39558,7 +39594,7 @@ 59: using another file format for your input. 59: 59: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 (1 ms) -59: [----------] 2 tests from ModuleSupported/SetPrecisionSupportedFiles (2 ms total) +59: [----------] 2 tests from ModuleSupported/SetPrecisionSupportedFiles (3 ms total) 59: 59: [----------] 4 tests from ModuleUnSupported/SetPrecisionUnSupportedFiles 59: [ RUN ] ModuleUnSupported/SetPrecisionUnSupportedFiles.Works/0 @@ -39620,12 +39656,12 @@ 59: using another file format for your input. 59: 59: [ OK ] ModuleSupported/NoOptionalOutput.Works/3 (1 ms) -59: [----------] 4 tests from ModuleSupported/NoOptionalOutput (4 ms total) +59: [----------] 4 tests from ModuleSupported/NoOptionalOutput (6 ms total) 59: 59: [----------] Global test environment tear-down -59: [==========] 67 tests from 20 test suites ran. (47 ms total) +59: [==========] 67 tests from 20 test suites ran. (230 ms total) 59: [ PASSED ] 67 tests. -59/92 Test #59: CoordinateIOTests ......................... Passed 0.06 sec +59/92 Test #59: CoordinateIOTests ......................... Passed 0.35 sec test 60 Start 60: TrajectoryAnalysisUnitTests @@ -39673,7 +39709,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] AngleModuleTest.ComputesVectorPairAngles (1 ms) +60: [ OK ] AngleModuleTest.ComputesVectorPairAngles (2 ms) 60: [ RUN ] AngleModuleTest.ComputesVectorPlanePairAngles 60: Analyzed topology coordinates 60: @@ -39686,7 +39722,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] AngleModuleTest.ComputesVectorPlanePairAngles (1 ms) +60: [ OK ] AngleModuleTest.ComputesVectorPlanePairAngles (2 ms) 60: [ RUN ] AngleModuleTest.ComputesPlaneZAxisAngles 60: Analyzed topology coordinates 60: @@ -39699,7 +39735,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] AngleModuleTest.ComputesPlaneZAxisAngles (1 ms) +60: [ OK ] AngleModuleTest.ComputesPlaneZAxisAngles (2 ms) 60: [ RUN ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles 60: Analyzed topology coordinates 60: @@ -39727,7 +39763,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] AngleModuleTest.ComputesVectorTimeZeroAngles (1 ms) +60: [ OK ] AngleModuleTest.ComputesVectorTimeZeroAngles (2 ms) 60: [ RUN ] AngleModuleTest.ComputesMultipleAngles 60: Analyzed topology coordinates 60: @@ -39740,7 +39776,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] AngleModuleTest.ComputesMultipleAngles (1 ms) +60: [ OK ] AngleModuleTest.ComputesMultipleAngles (2 ms) 60: [ RUN ] AngleModuleTest.HandlesDynamicSelections 60: Analyzed topology coordinates 60: @@ -39753,7 +39789,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] AngleModuleTest.HandlesDynamicSelections (1 ms) +60: [ OK ] AngleModuleTest.HandlesDynamicSelections (2 ms) 60: [ RUN ] AngleModuleTest.HandlesOneVsMultipleVectorAngles 60: Analyzed topology coordinates 60: @@ -39779,8 +39815,8 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (1 ms) -60: [----------] 11 tests from AngleModuleTest (15 ms total) +60: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (2 ms) +60: [----------] 11 tests from AngleModuleTest (23 ms total) 60: 60: [----------] 5 tests from ClustsizeTest 60: [ RUN ] ClustsizeTest.NoMolDefaultCutoff @@ -39791,7 +39827,7 @@ 60: Total number of atoms in clusters = 24 60: cmid: 2, cmax: 4, max_size: 6 60: 16% 33% 50% 66% 83%100%cmid: 6, cmax: 18, max_size: 6 -60: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolDefaultCutoff (1 ms) +60: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolDefaultCutoff (2 ms) 60: [ RUN ] ClustsizeTest.NoMolShortCutoff 60: Reading frames from pdb file Reading frame 0 time 0.000 Group 0 ( SOL) has 24 elements 60: There is one group in the index @@ -39800,7 +39836,7 @@ 60: Total number of atoms in clusters = 24 60: cmid: 1, cmax: 6, max_size: 6 60: 16% 33% 50% 66% 83%100%cmid: 6, cmax: 18, max_size: 6 -60: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolShortCutoff (134 ms) +60: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolShortCutoff (127 ms) 60: [ RUN ] ClustsizeTest.MolDefaultCutoff 60: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -39809,7 +39845,7 @@ 60: Total number of atoms in clusters = 8 60: cmid: 2, cmax: 4, max_size: 2 60: 50%100%cmid: 2, cmax: 6, max_size: 2 -60: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (193 ms) +60: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (22 ms) 60: [ RUN ] ClustsizeTest.MolShortCutoff 60: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -39818,7 +39854,7 @@ 60: Total number of atoms in clusters = 8 60: cmid: 1, cmax: 6, max_size: 2 60: 50%100%cmid: 2, cmax: 6, max_size: 2 -60: 50%100%[ OK ] ClustsizeTest.MolShortCutoff (231 ms) +60: 50%100%[ OK ] ClustsizeTest.MolShortCutoff (15 ms) 60: [ RUN ] ClustsizeTest.MolCSize 60: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -39827,8 +39863,8 @@ 60: Total number of atoms in clusters = 8 60: cmid: 2, cmax: 4, max_size: 2 60: 50%100%cmid: 2, cmax: 6, max_size: 2 -60: 50%100%[ OK ] ClustsizeTest.MolCSize (425 ms) -60: [----------] 5 tests from ClustsizeTest (987 ms total) +60: 50%100%[ OK ] ClustsizeTest.MolCSize (4 ms) +60: [----------] 5 tests from ClustsizeTest (172 ms total) 60: 60: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest 60: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp @@ -39863,7 +39899,7 @@ 60: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset (1 ms) 60: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory 60: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory (0 ms) -60: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (3 ms total) +60: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (5 ms total) 60: 60: [----------] 4 tests from ConvertTrjModuleTest 60: [ RUN ] ConvertTrjModuleTest.WritesNormalOutput @@ -39871,13 +39907,13 @@ 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 60: Reading frame 0 time 0.000 Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 -60: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (5 ms) +60: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (8 ms) 60: [ RUN ] ConvertTrjModuleTest.WritesAtomSubset 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 60: Reading frame 0 time 0.000 Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 -60: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (4 ms) +60: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (7 ms) 60: [ RUN ] ConvertTrjModuleTest.WorksWithAtomAdding 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -39892,7 +39928,7 @@ 60: Reading frame 1 time 0.000 Last frame 1 time 0.000 60: Analyzed 2 frames, last time 0.000 60: [ OK ] ConvertTrjModuleTest.WorksWithAtomsAndSelection (1 ms) -60: [----------] 4 tests from ConvertTrjModuleTest (13 ms total) +60: [----------] 4 tests from ConvertTrjModuleTest (20 ms total) 60: 60: [----------] 6 tests from DistanceModuleTest 60: [ RUN ] DistanceModuleTest.ComputesDistances @@ -39911,7 +39947,7 @@ 60: Number of samples: 5 60: Average distance: 1.43246 nm 60: Standard deviation: 0.96700 nm -60: [ OK ] DistanceModuleTest.ComputesDistances (1 ms) +60: [ OK ] DistanceModuleTest.ComputesDistances (2 ms) 60: [ RUN ] DistanceModuleTest.ComputesMultipleDistances 60: Analyzed topology coordinates 60: @@ -39932,7 +39968,7 @@ 60: Number of samples: 4 60: Average distance: 1.81066 nm 60: Standard deviation: 0.79289 nm -60: [ OK ] DistanceModuleTest.ComputesMultipleDistances (1 ms) +60: [ OK ] DistanceModuleTest.ComputesMultipleDistances (2 ms) 60: [ RUN ] DistanceModuleTest.HandlesDynamicSelections 60: Analyzed topology coordinates 60: @@ -39949,7 +39985,7 @@ 60: Number of samples: 3 60: Average distance: 1.72076 nm 60: Standard deviation: 1.24839 nm -60: [ OK ] DistanceModuleTest.HandlesDynamicSelections (1 ms) +60: [ OK ] DistanceModuleTest.HandlesDynamicSelections (2 ms) 60: [ RUN ] DistanceModuleTest.HandlesSelectionFromGroup 60: Analyzed topology coordinates 60: @@ -39966,7 +40002,7 @@ 60: Number of samples: 2 60: Average distance: 1.00000 nm 60: Standard deviation: 0.00000 nm -60: [ OK ] DistanceModuleTest.HandlesSelectionFromGroup (3 ms) +60: [ OK ] DistanceModuleTest.HandlesSelectionFromGroup (6 ms) 60: [ RUN ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices 60: Analyzed topology coordinates 60: @@ -39983,7 +40019,7 @@ 60: Number of samples: 2 60: Average distance: 1.00000 nm 60: Standard deviation: 0.00000 nm -60: [ OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (3 ms) +60: [ OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (5 ms) 60: [ RUN ] DistanceModuleTest.HandlesSelectionFromLargeGroup 60: Analyzed topology coordinates 60: @@ -40000,8 +40036,8 @@ 60: Number of samples: 10 60: Average distance: 1.82913 nm 60: Standard deviation: 0.78478 nm -60: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (3 ms) -60: [----------] 6 tests from DistanceModuleTest (15 ms total) +60: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (5 ms) +60: [----------] 6 tests from DistanceModuleTest (27 ms total) 60: 60: [----------] 2 tests from ExtractClusterModuleTest 60: [ RUN ] ExtractClusterModuleTest.WorksWithAllAtoms @@ -40009,13 +40045,13 @@ 60: Reading frame 0 time 0.000 Reading frame 1 time 0.002 Reading frame 2 time 0.004 Reading frame 3 time 0.006 Reading frame 4 time 0.008 Reading frame 5 time 0.010 Reading frame 6 time 0.012 Reading frame 7 time 0.014 Reading frame 8 time 0.016 Reading frame 9 time 0.018 Reading frame 10 time 0.020 Reading frame 11 time 0.022 Reading frame 12 time 0.024 Reading frame 13 time 0.026 Reading frame 14 time 0.028 Reading frame 15 time 0.030 Reading frame 16 time 0.032 Reading frame 17 time 0.034 Reading frame 18 time 0.036 Reading frame 19 time 0.038 Reading frame 20 time 0.040 60: Analyzed 26 frames, last time 0.050 60: There are 8 clusters containing 26 structures, highest framenr is 25 -60: [ OK ] ExtractClusterModuleTest.WorksWithAllAtoms (2 ms) +60: [ OK ] ExtractClusterModuleTest.WorksWithAllAtoms (3 ms) 60: [ RUN ] ExtractClusterModuleTest.WorksWithAtomSubset 60: Reading frame 0 time 0.000 Reading frame 1 time 0.002 Reading frame 2 time 0.004 Reading frame 3 time 0.006 Reading frame 4 time 0.008 Reading frame 5 time 0.010 Reading frame 6 time 0.012 Reading frame 7 time 0.014 Reading frame 8 time 0.016 Reading frame 9 time 0.018 Reading frame 10 time 0.020 Reading frame 11 time 0.022 Reading frame 12 time 0.024 Reading frame 13 time 0.026 Reading frame 14 time 0.028 Reading frame 15 time 0.030 Reading frame 16 time 0.032 Reading frame 17 time 0.034 Reading frame 18 time 0.036 Reading frame 19 time 0.038 Reading frame 20 time 0.040 60: Analyzed 26 frames, last time 0.050 60: There are 8 clusters containing 26 structures, highest framenr is 25 -60: [ OK ] ExtractClusterModuleTest.WorksWithAtomSubset (1 ms) -60: [----------] 2 tests from ExtractClusterModuleTest (4 ms total) +60: [ OK ] ExtractClusterModuleTest.WorksWithAtomSubset (111 ms) +60: [----------] 2 tests from ExtractClusterModuleTest (114 ms total) 60: 60: [----------] 2 tests from FreeVolumeModuleTest 60: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolume @@ -40084,7 +40120,7 @@ 60: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 60: Molecular van der Waals volume assuming homogeneity: 0.1256 +/- 0.0000 nm^3 60: Fractional free volume 0.194 +/- 0.000 -60: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (46 ms) +60: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (70 ms) 60: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolumeSelection 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) @@ -40141,8 +40177,8 @@ 60: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 60: Molecular van der Waals volume assuming homogeneity: 0.1247 +/- 0.0000 nm^3 60: Fractional free volume 0.200 +/- 0.000 -60: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (67 ms) -60: [----------] 2 tests from FreeVolumeModuleTest (114 ms total) +60: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (90 ms) +60: [----------] 2 tests from FreeVolumeModuleTest (162 ms total) 60: 60: [----------] 13 tests from MsdModuleTest 60: [ RUN ] MsdModuleTest.threeDimensionalDiffusion @@ -40158,7 +40194,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] MsdModuleTest.threeDimensionalDiffusion (2 ms) +60: [ OK ] MsdModuleTest.threeDimensionalDiffusion (53 ms) 60: [ RUN ] MsdModuleTest.twoDimensionalDiffusion 60: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 60: Analyzed 10 frames, last time 9.000 @@ -40172,7 +40208,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] MsdModuleTest.twoDimensionalDiffusion (1 ms) +60: [ OK ] MsdModuleTest.twoDimensionalDiffusion (3 ms) 60: [ RUN ] MsdModuleTest.oneDimensionalDiffusion 60: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 60: Analyzed 10 frames, last time 9.000 @@ -40186,7 +40222,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] MsdModuleTest.oneDimensionalDiffusion (1 ms) +60: [ OK ] MsdModuleTest.oneDimensionalDiffusion (60 ms) 60: [ RUN ] MsdModuleTest.oneDimensionalDiffusionWithMaxTau 60: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 60: Analyzed 10 frames, last time 9.000 @@ -40200,7 +40236,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] MsdModuleTest.oneDimensionalDiffusionWithMaxTau (1 ms) +60: [ OK ] MsdModuleTest.oneDimensionalDiffusionWithMaxTau (4 ms) 60: [ RUN ] MsdModuleTest.multipleGroupsWork 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_multipleGroupsWork.mdp]: @@ -40240,7 +40276,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to -1140884737 +60: Setting the LD random seed to -537015325 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -40269,7 +40305,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.multipleGroupsWork (17 ms) +60: [ OK ] MsdModuleTest.multipleGroupsWork (59 ms) 60: [ RUN ] MsdModuleTest.subPicosecondTrajectoryWorks 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_subPicosecondTrajectoryWorks.mdp]: @@ -40309,7 +40345,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 0.200 Reading frame 3 time 0.300 Reading frame 4 time 0.400 Reading frame 5 time 0.500 Reading frame 6 time 0.600 Reading frame 7 time 0.700 Reading frame 8 time 0.800 Reading frame 9 time 0.900 Reading frame 10 time 1.000 Reading frame 11 time 1.100 Reading frame 12 time 1.200 Reading frame 13 time 1.300 Reading frame 14 time 1.400 Reading frame 15 time 1.500 Reading frame 16 time 1.600 Reading frame 17 time 1.700 Reading frame 18 time 1.800 Reading frame 19 time 1.900 Reading frame 20 time 2.000 Last frame 20 time 2.000 60: Analyzed 21 frames, last time 2.000 -60: Setting the LD random seed to -547406369 +60: Setting the LD random seed to 2013192191 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -40338,7 +40374,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.subPicosecondTrajectoryWorks (187 ms) +60: [ OK ] MsdModuleTest.subPicosecondTrajectoryWorks (51 ms) 60: [ RUN ] MsdModuleTest.trestartLessThanDt 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.mdp]: @@ -40374,7 +40410,7 @@ 60: There were 5 NOTEs 60: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to -1544555053 +60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to -2102289 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -40403,7 +40439,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.trestartLessThanDt (179 ms) +60: [ OK ] MsdModuleTest.trestartLessThanDt (51 ms) 60: [ RUN ] MsdModuleTest.trestartGreaterThanDt 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.mdp]: @@ -40441,7 +40477,7 @@ 60: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to -327180524 +60: Setting the LD random seed to 2122315322 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -40470,7 +40506,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.trestartGreaterThanDt (281 ms) +60: [ OK ] MsdModuleTest.trestartGreaterThanDt (129 ms) 60: [ RUN ] MsdModuleTest.trestartGreaterThanDtAndNotAMultipleOfDt 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.mdp]: @@ -40506,7 +40542,7 @@ 60: There were 5 NOTEs 60: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to -288358405 +60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to -1275727169 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -40535,7 +40571,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.trestartGreaterThanDtAndNotAMultipleOfDt (197 ms) +60: [ OK ] MsdModuleTest.trestartGreaterThanDtAndNotAMultipleOfDt (40 ms) 60: [ RUN ] MsdModuleTest.molTest 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.mdp]: @@ -40573,7 +40609,7 @@ 60: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to -34611798 +60: Setting the LD random seed to 2070521145 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -40602,7 +40638,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.molTest (268 ms) +60: [ OK ] MsdModuleTest.molTest (42 ms) 60: [ RUN ] MsdModuleTest.beginFit 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_beginFit.mdp]: @@ -40642,7 +40678,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to -1079002116 +60: Setting the LD random seed to -1180345 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -40671,7 +40707,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.beginFit (15 ms) +60: [ OK ] MsdModuleTest.beginFit (37 ms) 60: [ RUN ] MsdModuleTest.endFit 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_endFit.mdp]: @@ -40711,7 +40747,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to 773849079 +60: Setting the LD random seed to -271790146 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -40740,7 +40776,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.endFit (84 ms) +60: [ OK ] MsdModuleTest.endFit (89 ms) 60: [ RUN ] MsdModuleTest.notEnoughPointsForFitErrorEstimate 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_notEnoughPointsForFitErrorEstimate.mdp]: @@ -40783,7 +40819,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to -26346529 +60: Setting the LD random seed to -1075840193 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -40812,8 +40848,8 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (16 ms) -60: [----------] 13 tests from MsdModuleTest (1256 ms total) +60: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (40 ms) +60: [----------] 13 tests from MsdModuleTest (665 ms total) 60: 60: [----------] 9 tests from PairDistanceModuleTest 60: [ RUN ] PairDistanceModuleTest.ComputesAllDistances @@ -40828,7 +40864,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] PairDistanceModuleTest.ComputesAllDistances (1 ms) +60: [ OK ] PairDistanceModuleTest.ComputesAllDistances (4 ms) 60: [ RUN ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff 60: Analyzed topology coordinates 60: @@ -40854,7 +40890,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff (1 ms) +60: [ OK ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff (2 ms) 60: [ RUN ] PairDistanceModuleTest.ComputesMaxDistance 60: Analyzed topology coordinates 60: @@ -40880,7 +40916,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] PairDistanceModuleTest.ComputesMaxDistanceWithCutoff (1 ms) +60: [ OK ] PairDistanceModuleTest.ComputesMaxDistanceWithCutoff (2 ms) 60: [ RUN ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff 60: Analyzed topology coordinates 60: @@ -40893,7 +40929,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff (2 ms) +60: [ OK ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff (3 ms) 60: [ RUN ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff 60: Analyzed topology coordinates 60: @@ -40932,8 +40968,8 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup (1 ms) -60: [----------] 9 tests from PairDistanceModuleTest (19 ms total) +60: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup (3 ms) +60: [----------] 9 tests from PairDistanceModuleTest (27 ms total) 60: 60: [----------] 5 tests from RdfModuleTest 60: [ RUN ] RdfModuleTest.BasicTest @@ -40948,12 +40984,12 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] RdfModuleTest.BasicTest (11 ms) +60: [ OK ] RdfModuleTest.BasicTest (19 ms) 60: [ RUN ] RdfModuleTest.SelectionsSolelyFromIndexFileWork 60: Reading frames from gro file '216H2O,WATJP01,SPC216,SPC-MODEL,300K,BOX(M)=1.86206NM,WFVG,MAR. 1984', 648 atoms. 60: Reading frame 0 time 0.000 Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 -60: [ OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (10 ms) +60: [ OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (27 ms) 60: [ RUN ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork 60: Analyzed topology coordinates 60: @@ -40966,7 +41002,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (11 ms) +60: [ OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (21 ms) 60: [ RUN ] RdfModuleTest.CalculatesSurf 60: Analyzed topology coordinates 60: @@ -40979,7 +41015,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] RdfModuleTest.CalculatesSurf (5 ms) +60: [ OK ] RdfModuleTest.CalculatesSurf (9 ms) 60: [ RUN ] RdfModuleTest.CalculatesXY 60: Analyzed topology coordinates 60: @@ -40992,8 +41028,8 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] RdfModuleTest.CalculatesXY (13 ms) -60: [----------] 5 tests from RdfModuleTest (53 ms total) +60: [ OK ] RdfModuleTest.CalculatesXY (25 ms) +60: [----------] 5 tests from RdfModuleTest (104 ms total) 60: 60: [----------] 5 tests from SasaModuleTest 60: [ RUN ] SasaModuleTest.BasicTest @@ -41039,7 +41075,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Analyzed topology coordinates -60: [ OK ] SasaModuleTest.BasicTest (7 ms) +60: [ OK ] SasaModuleTest.BasicTest (11 ms) 60: [ RUN ] SasaModuleTest.HandlesSelectedResidues 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -41083,7 +41119,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Analyzed topology coordinates -60: [ OK ] SasaModuleTest.HandlesSelectedResidues (3 ms) +60: [ OK ] SasaModuleTest.HandlesSelectedResidues (7 ms) 60: [ RUN ] SasaModuleTest.WritesConnollySurfaceWithSolute 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -41127,7 +41163,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Analyzed topology coordinates -60: [ OK ] SasaModuleTest.WritesConnollySurfaceWithSolute (3 ms) +60: [ OK ] SasaModuleTest.WritesConnollySurfaceWithSolute (4 ms) 60: [ RUN ] SasaModuleTest.HandlesDynamicOutputGroup 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -41171,7 +41207,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Analyzed topology coordinates -60: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (4 ms) +60: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (13 ms) 60: [ RUN ] SasaModuleTest.HandlesDynamicCalculationGroup 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -41215,8 +41251,8 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Analyzed topology coordinates -60: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (3 ms) -60: [----------] 5 tests from SasaModuleTest (23 ms total) +60: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (10 ms) +60: [----------] 5 tests from SasaModuleTest (49 ms total) 60: 60: [----------] 8 tests from SelectModuleTest 60: [ RUN ] SelectModuleTest.BasicTest @@ -41233,7 +41269,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] SelectModuleTest.BasicTest (2 ms) +60: [ OK ] SelectModuleTest.BasicTest (6 ms) 60: [ RUN ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput 60: Reading frames from gro file 'Test system', 15 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -41248,7 +41284,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput (1 ms) +60: [ OK ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput (3 ms) 60: [ RUN ] SelectModuleTest.HandlesPDBOutputWithPDBInput 60: Reading frames from gro file 'Test system', 15 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -41263,7 +41299,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] SelectModuleTest.HandlesPDBOutputWithPDBInput (1 ms) +60: [ OK ] SelectModuleTest.HandlesPDBOutputWithPDBInput (7 ms) 60: [ RUN ] SelectModuleTest.HandlesMaxPDBOutput 60: Reading frames from gro file 'Test system', 15 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -41278,7 +41314,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] SelectModuleTest.HandlesMaxPDBOutput (1 ms) +60: [ OK ] SelectModuleTest.HandlesMaxPDBOutput (90 ms) 60: [ RUN ] SelectModuleTest.HandlesSelectedPDBOutput 60: Reading frames from gro file 'Test system', 15 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -41293,7 +41329,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] SelectModuleTest.HandlesSelectedPDBOutput (1 ms) +60: [ OK ] SelectModuleTest.HandlesSelectedPDBOutput (183 ms) 60: [ RUN ] SelectModuleTest.NormalizesSizes 60: Analyzed topology coordinates 60: @@ -41306,7 +41342,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] SelectModuleTest.NormalizesSizes (1 ms) +60: [ OK ] SelectModuleTest.NormalizesSizes (2 ms) 60: [ RUN ] SelectModuleTest.WritesResidueNumbers 60: Analyzed topology coordinates 60: @@ -41319,7 +41355,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] SelectModuleTest.WritesResidueNumbers (1 ms) +60: [ OK ] SelectModuleTest.WritesResidueNumbers (2 ms) 60: [ RUN ] SelectModuleTest.WritesResidueIndices 60: Analyzed topology coordinates 60: @@ -41332,8 +41368,8 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] SelectModuleTest.WritesResidueIndices (1 ms) -60: [----------] 8 tests from SelectModuleTest (13 ms total) +60: [ OK ] SelectModuleTest.WritesResidueIndices (66 ms) +60: [----------] 8 tests from SelectModuleTest (363 ms total) 60: 60: [----------] 10 tests from SurfaceAreaTest 60: [ RUN ] SurfaceAreaTest.ComputesSinglePoint @@ -41353,10 +41389,10 @@ 60: [ RUN ] SurfaceAreaTest.Computes100Points 60: [ OK ] SurfaceAreaTest.Computes100Points (0 ms) 60: [ RUN ] SurfaceAreaTest.Computes100PointsWithRectangularPBC -60: [ OK ] SurfaceAreaTest.Computes100PointsWithRectangularPBC (1 ms) +60: [ OK ] SurfaceAreaTest.Computes100PointsWithRectangularPBC (2 ms) 60: [ RUN ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC -60: [ OK ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC (1 ms) -60: [----------] 10 tests from SurfaceAreaTest (6 ms total) +60: [ OK ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC (2 ms) +60: [----------] 10 tests from SurfaceAreaTest (8 ms total) 60: 60: [----------] 4 tests from TopologyInformation 60: [ RUN ] TopologyInformation.CantWorkWithoutReadingAFile @@ -41418,7 +41454,7 @@ 60: There were 4 NOTEs 60: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -60: Setting the LD random seed to -830820897 +60: Setting the LD random seed to -1116031577 60: 60: Generated 330891 of the 330891 non-bonded parameter combinations 60: @@ -41432,8 +41468,8 @@ 60: Analysing Protein... 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (252 ms) -60: [----------] 4 tests from TopologyInformation (254 ms total) +60: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (514 ms) +60: [----------] 4 tests from TopologyInformation (517 ms total) 60: 60: [----------] 4 tests from TrajectoryModuleTest 60: [ RUN ] TrajectoryModuleTest.BasicTest @@ -41450,7 +41486,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] TrajectoryModuleTest.BasicTest (1 ms) +60: [ OK ] TrajectoryModuleTest.BasicTest (2 ms) 60: [ RUN ] TrajectoryModuleTest.PlotsXOnly 60: Reading frames from gro file 'Test system', 15 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -41465,7 +41501,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] TrajectoryModuleTest.PlotsXOnly (1 ms) +60: [ OK ] TrajectoryModuleTest.PlotsXOnly (2 ms) 60: [ RUN ] TrajectoryModuleTest.HandlesNoVelocities 60: Reading frames from gro file 'Test system', 15 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -41495,8 +41531,8 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] TrajectoryModuleTest.HandlesNoForces (2 ms) -60: [----------] 4 tests from TrajectoryModuleTest (8 ms total) +60: [ OK ] TrajectoryModuleTest.HandlesNoForces (1 ms) +60: [----------] 4 tests from TrajectoryModuleTest (9 ms total) 60: 60: [----------] 5 tests from UnionFinderTest 60: [ RUN ] UnionFinderTest.WorksEmpty @@ -41549,7 +41585,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/0 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/0 (171 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/1 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41582,7 +41618,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/1 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/1 (72 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/2 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41615,7 +41651,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/2 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/2 (26 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/3 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41648,7 +41684,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/3 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/3 (27 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/4 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41681,7 +41717,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/4 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/4 (27 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/5 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41714,7 +41750,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/5 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/5 (26 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/6 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41747,7 +41783,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/6 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/6 (26 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/7 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41780,7 +41816,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/7 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/7 (27 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/8 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41813,7 +41849,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/8 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/8 (28 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/9 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41846,7 +41882,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/9 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/9 (30 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/10 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41879,7 +41915,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/10 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/10 (27 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/11 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41912,7 +41948,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/11 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/11 (60 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/12 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41945,7 +41981,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/12 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/12 (28 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/13 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41978,7 +42014,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/13 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/13 (38 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/14 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42011,7 +42047,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/14 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/14 (22 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/15 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42044,7 +42080,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/15 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/15 (19 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/16 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42077,7 +42113,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/16 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/16 (20 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/17 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42110,7 +42146,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/17 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/17 (21 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/18 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42143,7 +42179,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/18 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/18 (20 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/19 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42176,7 +42212,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/19 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/19 (20 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/20 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42209,7 +42245,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/20 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/20 (20 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/21 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42242,7 +42278,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/21 (15 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/21 (19 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/22 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42275,7 +42311,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/22 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/22 (19 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/23 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42308,7 +42344,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/23 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/23 (19 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/24 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42341,7 +42377,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/24 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/24 (21 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/25 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42374,7 +42410,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/25 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/25 (20 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/26 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42407,7 +42443,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/26 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/26 (30 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/27 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42440,7 +42476,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/27 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/27 (19 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/28 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42473,7 +42509,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/28 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/28 (20 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/29 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42506,7 +42542,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/29 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/29 (21 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/30 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42539,7 +42575,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/30 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/30 (20 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/31 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42572,7 +42608,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/31 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/31 (22 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/32 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42605,7 +42641,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/32 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/32 (22 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/33 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42638,7 +42674,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/33 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/33 (19 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/34 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42671,7 +42707,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/34 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/34 (19 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/35 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42704,7 +42740,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/35 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/35 (18 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/36 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42737,7 +42773,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/36 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/36 (18 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/37 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42770,7 +42806,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/37 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/37 (18 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/38 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42803,7 +42839,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/38 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/38 (19 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/39 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42836,7 +42872,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/39 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/39 (19 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/40 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42869,7 +42905,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/40 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/40 (135 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/41 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42902,7 +42938,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/41 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/41 (146 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/42 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42935,7 +42971,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/42 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/42 (20 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/43 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42968,7 +43004,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/43 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/43 (19 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/44 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43001,7 +43037,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/44 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/44 (19 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/45 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43034,7 +43070,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/45 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/45 (19 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/46 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43067,7 +43103,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/46 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/46 (59 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/47 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43100,7 +43136,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/47 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/47 (39 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/48 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43133,7 +43169,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/48 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/48 (32 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/49 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43166,7 +43202,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/49 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/49 (38 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/50 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43199,7 +43235,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/50 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/50 (24 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/51 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43232,7 +43268,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/51 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/51 (19 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/52 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43265,7 +43301,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/52 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/52 (19 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/53 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43298,7 +43334,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/53 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/53 (19 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/54 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43331,7 +43367,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/54 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/54 (20 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/55 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43364,7 +43400,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/55 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/55 (19 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/56 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43397,7 +43433,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/56 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/56 (19 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/57 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43430,7 +43466,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/57 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/57 (19 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/58 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43463,7 +43499,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/58 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/58 (21 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/59 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43496,7 +43532,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/59 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/59 (23 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/60 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43529,7 +43565,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/60 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/60 (21 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/61 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43562,7 +43598,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/61 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/61 (22 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/62 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43595,7 +43631,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/62 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/62 (26 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/63 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43628,7 +43664,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/63 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/63 (20 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/64 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -43661,7 +43697,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/64 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/64 (19 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/65 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -43694,7 +43730,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/65 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/65 (20 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/66 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -43727,7 +43763,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/66 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/66 (21 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/67 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -43760,7 +43796,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/67 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/67 (22 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/68 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -43793,7 +43829,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/68 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/68 (19 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/69 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -43826,7 +43862,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/69 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/69 (20 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/70 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -43859,7 +43895,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/70 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/70 (18 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/71 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -43892,7 +43928,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/71 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/71 (18 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/72 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -43925,7 +43961,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/72 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/72 (20 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/73 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -43958,7 +43994,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/73 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/73 (19 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/74 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -43991,7 +44027,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/74 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/74 (19 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/75 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44024,7 +44060,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/75 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/75 (20 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/76 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44057,7 +44093,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/76 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/76 (18 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/77 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44090,7 +44126,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/77 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/77 (18 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/78 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44123,7 +44159,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/78 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/78 (27 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/79 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44156,7 +44192,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/79 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/79 (28 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/80 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44189,7 +44225,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/80 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/80 (30 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/81 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44222,7 +44258,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/81 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/81 (20 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/82 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44255,7 +44291,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/82 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/82 (19 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/83 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44288,7 +44324,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/83 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/83 (26 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/84 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44321,7 +44357,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/84 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/84 (20 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/85 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44354,7 +44390,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/85 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/85 (18 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/86 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44387,7 +44423,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/86 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/86 (18 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/87 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44420,7 +44456,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/87 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/87 (106 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/88 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44453,7 +44489,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/88 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/88 (20 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/89 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44486,7 +44522,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/89 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/89 (17 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/90 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44519,7 +44555,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/90 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/90 (21 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/91 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44552,7 +44588,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/91 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/91 (19 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/92 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44585,7 +44621,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/92 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/92 (18 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/93 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44618,7 +44654,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/93 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/93 (17 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/94 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44651,7 +44687,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/94 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/94 (17 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/95 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44684,7 +44720,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/95 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/95 (21 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/96 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44717,7 +44753,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/96 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/96 (23 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/97 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44750,7 +44786,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/97 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/97 (19 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/98 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44783,7 +44819,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/98 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/98 (19 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/99 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44816,7 +44852,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/99 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/99 (22 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/100 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44849,7 +44885,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/100 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/100 (17 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/101 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44882,7 +44918,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/101 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/101 (54 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/102 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44915,7 +44951,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/102 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/102 (24 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/103 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44948,7 +44984,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/103 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/103 (27 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/104 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44981,7 +45017,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/104 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/104 (21 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/105 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45014,7 +45050,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/105 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/105 (18 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/106 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45047,7 +45083,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/106 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/106 (24 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/107 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45080,7 +45116,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/107 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/107 (23 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/108 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45113,7 +45149,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/108 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/108 (28 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/109 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45146,7 +45182,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/109 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/109 (23 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/110 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45179,7 +45215,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/110 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/110 (21 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/111 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45212,7 +45248,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/111 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/111 (25 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/112 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45245,7 +45281,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/112 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/112 (46 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/113 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45278,7 +45314,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/113 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/113 (20 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/114 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45311,7 +45347,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/114 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/114 (24 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/115 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45344,7 +45380,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/115 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/115 (18 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/116 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45377,7 +45413,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/116 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/116 (18 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/117 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45410,7 +45446,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/117 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/117 (18 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/118 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45443,7 +45479,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/118 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/118 (18 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/119 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45476,7 +45512,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/119 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/119 (20 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/120 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45509,7 +45545,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/120 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/120 (22 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/121 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45542,7 +45578,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/121 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/121 (18 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/122 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45575,7 +45611,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/122 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/122 (48 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/123 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45608,7 +45644,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/123 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/123 (21 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/124 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45641,7 +45677,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/124 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/124 (23 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/125 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45674,7 +45710,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/125 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/125 (20 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/126 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45707,7 +45743,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/126 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/126 (30 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/127 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45740,7 +45776,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/127 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/127 (40 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/128 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -45773,7 +45809,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/128 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/128 (32 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/129 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -45806,7 +45842,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/129 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/129 (16 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/130 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -45839,7 +45875,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/130 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/130 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/131 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -45872,7 +45908,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/131 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/131 (17 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/132 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -45905,7 +45941,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/132 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/132 (16 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/133 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -45938,7 +45974,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/133 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/133 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/134 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -45971,7 +46007,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/134 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/134 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/135 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46004,7 +46040,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/135 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/135 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/136 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46037,7 +46073,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/136 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/136 (25 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/137 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46070,7 +46106,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/137 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/137 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/138 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46103,7 +46139,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/138 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/138 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/139 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46136,7 +46172,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/139 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/139 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/140 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46169,7 +46205,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/140 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/140 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/141 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46202,7 +46238,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/141 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/141 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/142 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46235,7 +46271,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/142 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/142 (16 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/143 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46268,7 +46304,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/143 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/143 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/144 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46301,7 +46337,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/144 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/144 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/145 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46334,7 +46370,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/145 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/145 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/146 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46367,7 +46403,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/146 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/146 (26 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/147 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46400,7 +46436,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/147 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/147 (16 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/148 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46433,7 +46469,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/148 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/148 (18 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/149 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46466,7 +46502,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/149 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/149 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/150 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46499,7 +46535,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/150 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/150 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/151 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46532,7 +46568,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/151 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/151 (16 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/152 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46565,7 +46601,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/152 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/152 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/153 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46598,7 +46634,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/153 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/153 (19 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/154 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46631,7 +46667,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/154 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/154 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/155 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46664,7 +46700,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/155 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/155 (17 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/156 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46697,7 +46733,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/156 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/156 (16 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/157 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46730,7 +46766,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/157 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/157 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/158 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46763,7 +46799,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/158 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/158 (21 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/159 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46796,7 +46832,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/159 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/159 (25 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/160 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46829,7 +46865,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/160 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/160 (30 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/161 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46862,7 +46898,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/161 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/161 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/162 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46895,7 +46931,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/162 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/162 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/163 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46928,7 +46964,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/163 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/163 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/164 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46961,7 +46997,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/164 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/164 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/165 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46994,7 +47030,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/165 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/165 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/166 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47027,7 +47063,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/166 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/166 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/167 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47060,7 +47096,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/167 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/167 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/168 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47093,7 +47129,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/168 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/168 (19 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/169 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47126,7 +47162,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/169 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/169 (25 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/170 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47159,7 +47195,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/170 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/170 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/171 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47192,7 +47228,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/171 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/171 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/172 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47225,7 +47261,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/172 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/172 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/173 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47258,7 +47294,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/173 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/173 (16 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/174 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47291,7 +47327,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/174 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/174 (16 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/175 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47324,7 +47360,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/175 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/175 (17 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/176 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47357,7 +47393,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/176 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/176 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/177 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47390,7 +47426,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/177 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/177 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/178 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47423,7 +47459,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/178 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/178 (17 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/179 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47456,7 +47492,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/179 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/179 (16 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/180 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47489,7 +47525,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/180 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/180 (16 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/181 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47522,7 +47558,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/181 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/181 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/182 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47555,7 +47591,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/182 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/182 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/183 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47588,7 +47624,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/183 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/183 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/184 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47621,7 +47657,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/184 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/184 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/185 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47654,7 +47690,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/185 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/185 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/186 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47687,7 +47723,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/186 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/186 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/187 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47720,7 +47756,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/187 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/187 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/188 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47753,7 +47789,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/188 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/188 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/189 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47786,7 +47822,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/189 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/189 (27 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/190 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47819,7 +47855,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/190 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/190 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/191 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47852,8 +47888,8 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/191 (9 ms) -60: [----------] 192 tests from MoleculeTests/DsspModuleTest (2267 ms total) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/191 (16 ms) +60: [----------] 192 tests from MoleculeTests/DsspModuleTest (4632 ms total) 60: 60: [----------] 3 tests from GyrateTests/GyrateModuleTest 60: [ RUN ] GyrateTests/GyrateModuleTest.Works/0 @@ -47861,20 +47897,20 @@ 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 -60: [ OK ] GyrateTests/GyrateModuleTest.Works/0 (4 ms) +60: [ OK ] GyrateTests/GyrateModuleTest.Works/0 (7 ms) 60: [ RUN ] GyrateTests/GyrateModuleTest.Works/1 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 -60: [ OK ] GyrateTests/GyrateModuleTest.Works/1 (3 ms) +60: [ OK ] GyrateTests/GyrateModuleTest.Works/1 (5 ms) 60: [ RUN ] GyrateTests/GyrateModuleTest.Works/2 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 -60: [ OK ] GyrateTests/GyrateModuleTest.Works/2 (3 ms) -60: [----------] 3 tests from GyrateTests/GyrateModuleTest (11 ms total) +60: [ OK ] GyrateTests/GyrateModuleTest.Works/2 (6 ms) +60: [----------] 3 tests from GyrateTests/GyrateModuleTest (19 ms total) 60: 60: [----------] 96 tests from HBondTests/HbondModuleTest 60: [ RUN ] HBondTests/HbondModuleTest.Works/0 @@ -47894,7 +47930,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/0 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/0 (18 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/1 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -47912,7 +47948,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/1 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/1 (15 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/2 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -47930,7 +47966,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/2 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/2 (14 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/3 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -47948,7 +47984,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/3 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/3 (12 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/4 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -47966,7 +48002,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/4 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/4 (25 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/5 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -47984,7 +48020,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/5 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/5 (24 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/6 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48002,7 +48038,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/6 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/6 (10 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/7 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48020,7 +48056,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/7 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/7 (16 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/8 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48038,7 +48074,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/8 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/8 (16 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/9 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48056,7 +48092,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/9 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/9 (15 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/10 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48074,7 +48110,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/10 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/10 (13 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/11 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48092,7 +48128,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/11 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/11 (16 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/12 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48110,7 +48146,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/12 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/12 (15 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/13 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48128,7 +48164,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/13 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/13 (14 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/14 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48146,7 +48182,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/14 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/14 (24 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/15 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48164,7 +48200,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/15 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/15 (14 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/16 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48182,7 +48218,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/16 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/16 (14 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/17 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48200,7 +48236,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/17 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/17 (18 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/18 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48218,7 +48254,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/18 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/18 (19 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/19 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48236,7 +48272,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/19 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/19 (13 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/20 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48254,7 +48290,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/20 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/20 (32 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/21 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48272,7 +48308,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/21 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/21 (13 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/22 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48290,7 +48326,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/22 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/22 (12 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/23 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48308,7 +48344,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/23 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/23 (27 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/24 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48326,7 +48362,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/24 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/24 (13 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/25 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48344,7 +48380,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/25 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/25 (12 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/26 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48362,7 +48398,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/26 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/26 (10 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/27 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48380,7 +48416,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/27 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/27 (9 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/28 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48398,7 +48434,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/28 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/28 (199 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/29 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48416,7 +48452,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/29 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/29 (10 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/30 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48434,7 +48470,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/30 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/30 (414 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/31 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48452,7 +48488,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/31 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/31 (93 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/32 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48471,7 +48507,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/32 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/32 (147 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/33 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48490,7 +48526,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/33 (36 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/33 (73 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/34 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48509,7 +48545,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/34 (35 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/34 (72 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/35 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48528,7 +48564,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/35 (35 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/35 (66 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/36 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48547,7 +48583,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/36 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/36 (76 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/37 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48566,7 +48602,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/37 (36 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/37 (70 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/38 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48585,7 +48621,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/38 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/38 (72 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/39 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48604,7 +48640,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/39 (35 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/39 (67 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/40 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48623,7 +48659,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/40 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/40 (60 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/41 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48642,7 +48678,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/41 (36 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/41 (60 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/42 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48661,7 +48697,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/42 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/42 (188 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/43 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48680,7 +48716,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/43 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/43 (69 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/44 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48699,7 +48735,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/44 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/44 (68 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/45 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48718,7 +48754,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/45 (36 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/45 (64 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/46 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48737,7 +48773,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/46 (36 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/46 (75 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/47 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48756,7 +48792,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/47 (35 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/47 (75 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/48 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48776,7 +48812,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/48 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/48 (70 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/49 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48796,7 +48832,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/49 (36 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/49 (64 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/50 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48816,7 +48852,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/50 (36 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/50 (72 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/51 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48836,7 +48872,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/51 (36 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/51 (77 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/52 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48856,7 +48892,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/52 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/52 (62 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/53 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48876,7 +48912,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/53 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/53 (81 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/54 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48896,7 +48932,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/54 (38 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/54 (61 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/55 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48916,7 +48952,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/55 (36 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/55 (123 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/56 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48936,7 +48972,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/56 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/56 (63 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/57 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48956,7 +48992,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/57 (36 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/57 (74 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/58 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48976,7 +49012,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/58 (38 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/58 (67 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/59 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48996,7 +49032,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/59 (35 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/59 (68 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/60 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49016,7 +49052,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/60 (36 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/60 (68 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/61 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49036,7 +49072,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/61 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/61 (71 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/62 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49056,7 +49092,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/62 (35 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/62 (58 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/63 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49076,7 +49112,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/63 (34 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/63 (90 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/64 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49094,7 +49130,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/64 (35 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/64 (62 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/65 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49112,7 +49148,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/65 (35 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/65 (62 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/66 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49130,7 +49166,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/66 (34 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/66 (63 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/67 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49148,7 +49184,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/67 (34 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/67 (63 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/68 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49166,7 +49202,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/68 (36 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/68 (66 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/69 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49184,7 +49220,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/69 (35 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/69 (67 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/70 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49202,7 +49238,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/70 (36 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/70 (67 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/71 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49220,7 +49256,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/71 (34 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/71 (60 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/72 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49238,7 +49274,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/72 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/72 (230 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/73 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49256,7 +49292,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/73 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/73 (187 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/74 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49274,7 +49310,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/74 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/74 (69 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/75 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49292,7 +49328,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/75 (35 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/75 (65 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/76 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49310,7 +49346,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/76 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/76 (68 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/77 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49328,7 +49364,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/77 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/77 (75 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/78 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49346,7 +49382,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/78 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/78 (69 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/79 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49364,7 +49400,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/79 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/79 (68 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/80 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49382,7 +49418,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/80 (34 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/80 (77 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/81 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49400,7 +49436,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/81 (34 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/81 (69 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/82 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49418,7 +49454,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/82 (34 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/82 (67 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/83 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49436,7 +49472,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/83 (33 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/83 (65 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/84 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49454,7 +49490,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/84 (36 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/84 (68 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/85 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49472,7 +49508,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/85 (35 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/85 (75 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/86 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49490,7 +49526,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/86 (36 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/86 (400 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/87 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49508,7 +49544,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/87 (35 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/87 (193 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/88 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49526,7 +49562,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/88 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/88 (91 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/89 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49544,7 +49580,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/89 (368 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/89 (62 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/90 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49562,7 +49598,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/90 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/90 (68 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/91 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49580,7 +49616,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/91 (36 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/91 (78 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/92 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49598,7 +49634,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/92 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/92 (71 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/93 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49616,7 +49652,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/93 (36 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/93 (67 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/94 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49634,7 +49670,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/94 (36 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/94 (69 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/95 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49652,8 +49688,8 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/95 (198 ms) -60: [----------] 96 tests from HBondTests/HbondModuleTest (3332 ms total) +60: [ OK ] HBondTests/HbondModuleTest.Works/95 (68 ms) +60: [----------] 96 tests from HBondTests/HbondModuleTest (7276 ms total) 60: 60: [----------] 4 tests from MoleculeTests/ScatteringModule 60: [ RUN ] MoleculeTests/ScatteringModule.DirectMode/0 @@ -49679,7 +49715,7 @@ 60: DOI: 10.1134/S1027451013060372 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/ScatteringModule.DirectMode/0 (7 ms) +60: [ OK ] MoleculeTests/ScatteringModule.DirectMode/0 (13 ms) 60: [ RUN ] MoleculeTests/ScatteringModule.DirectMode/1 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 60: Last frame 0 time 0.000 @@ -49711,7 +49747,7 @@ 60: DOI: 10.1107/S0567739468000550 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (199 ms) +60: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (351 ms) 60: [ RUN ] MoleculeTests/ScatteringModule.MCMode/0 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 60: Last frame 0 time 0.000 @@ -49735,7 +49771,7 @@ 60: DOI: 10.1134/S1027451013060372 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/ScatteringModule.MCMode/0 (159 ms) +60: [ OK ] MoleculeTests/ScatteringModule.MCMode/0 (9 ms) 60: [ RUN ] MoleculeTests/ScatteringModule.MCMode/1 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 60: Last frame 0 time 0.000 @@ -49767,13 +49803,13 @@ 60: DOI: 10.1107/S0567739468000550 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (200 ms) -60: [----------] 4 tests from MoleculeTests/ScatteringModule (569 ms total) +60: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (79 ms) +60: [----------] 4 tests from MoleculeTests/ScatteringModule (455 ms total) 60: 60: [----------] Global test environment tear-down -60: [==========] 393 tests from 21 test suites ran. (8972 ms total) +60: [==========] 393 tests from 21 test suites ran. (14657 ms total) 60: [ PASSED ] 393 tests. -60/92 Test #60: TrajectoryAnalysisUnitTests ............... Passed 9.04 sec +60/92 Test #60: TrajectoryAnalysisUnitTests ............... Passed 14.69 sec test 61 Start 61: EnergyAnalysisUnitTests @@ -49810,8 +49846,8 @@ 61: End your selection with 0 61: Selecting all 7 orientation restraints 61: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Reading energy frame 2 time 0.004 Reading energy frame 3 time 0.006 Reading energy frame 4 time 0.008 Reading energy frame 5 time 0.010 Reading energy frame 6 time 0.012 Reading energy frame 7 time 0.014 Reading energy frame 8 time 0.016 Reading energy frame 9 time 0.018 Reading energy frame 10 time 0.020 Last energy frame read 10 time 0.020 -61: [ OK ] OriresTest.ExtractOrires (7 ms) -61: [----------] 1 test from OriresTest (7 ms total) +61: [ OK ] OriresTest.ExtractOrires (8 ms) +61: [----------] 1 test from OriresTest (8 ms total) 61: 61: [----------] 5 tests from EnergyTest 61: [ RUN ] EnergyTest.ExtractEnergy @@ -49871,7 +49907,7 @@ 61: Coul. recip. 302.771 2.8 17.5152 12.5403 (kJ/mol) 61: Kinetic En. 6132.38 0.42 119.428 -0.266996 (kJ/mol) 61: Pres. DC -268.49 3 8.52175 13.2804 (bar) -61: [ OK ] EnergyTest.ExtractEnergyByNumber (1 ms) +61: [ OK ] EnergyTest.ExtractEnergyByNumber (4 ms) 61: [ RUN ] EnergyTest.ExtractEnergyMixed 61: Opened /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 61: @@ -49901,7 +49937,7 @@ 61: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 61: Box-Z 2.92457 0.0054 0.0151558 0.0234974 (nm) 61: Volume 25.0162 0.14 0.386769 0.598615 (nm^3) -61: [ OK ] EnergyTest.ExtractEnergyMixed (2 ms) +61: [ OK ] EnergyTest.ExtractEnergyMixed (5 ms) 61: [ RUN ] EnergyTest.ExtractEnergyWithNumberInName 61: Opened /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/tests/ener_numberInName.edr as single precision energy file 61: @@ -49928,7 +49964,7 @@ 61: Energy Average Err.Est. RMSD Tot-Drift 61: ------------------------------------------------------------------------------- 61: 1/Viscosity 57767.2 -- 10666.2 -25998 (m s/kg) -61: [ OK ] EnergyTest.ExtractEnergyWithNumberInName (1 ms) +61: [ OK ] EnergyTest.ExtractEnergyWithNumberInName (0 ms) 61: [ RUN ] EnergyTest.ExtractEnergyWithNumberInNameAndAlsoByNumber 61: Opened /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/tests/ener_numberInName.edr as single precision energy file 61: @@ -49957,7 +49993,7 @@ 61: LJ (SR) -14.1095 -- 0.384124 0.932214 (kJ/mol) 61: 1/Viscosity 57767.2 -- 10666.2 -25998 (m s/kg) 61: [ OK ] EnergyTest.ExtractEnergyWithNumberInNameAndAlsoByNumber (0 ms) -61: [----------] 5 tests from EnergyTest (10 ms total) +61: [----------] 5 tests from EnergyTest (14 ms total) 61: 61: [----------] 3 tests from ViscosityTest 61: [ RUN ] ViscosityTest.EinsteinViscosity @@ -49983,7 +50019,7 @@ 61: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 61: 61: Computing shear viscosity using the Einstein relation with 6 start points separated by 0.2 ps -61: [ OK ] ViscosityTest.EinsteinViscosity (40 ms) +61: [ OK ] ViscosityTest.EinsteinViscosity (124 ms) 61: [ RUN ] ViscosityTest.EinsteinViscosityIntegral 61: Opened /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 61: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 @@ -50007,7 +50043,7 @@ 61: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 61: 61: Computing shear viscosity using the Einstein relation with 6 start points separated by 0.2 ps -61: [ OK ] ViscosityTest.EinsteinViscosityIntegral (37 ms) +61: [ OK ] ViscosityTest.EinsteinViscosityIntegral (96 ms) 61: [ RUN ] ViscosityTest.EinsteinViscosityDefaultArguments 61: Opened /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 61: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 @@ -50031,13 +50067,13 @@ 61: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 61: 61: Computing shear viscosity using the Einstein relation with 6 start points separated by 0.2 ps -61: [ OK ] ViscosityTest.EinsteinViscosityDefaultArguments (35 ms) -61: [----------] 3 tests from ViscosityTest (114 ms total) +61: [ OK ] ViscosityTest.EinsteinViscosityDefaultArguments (105 ms) +61: [----------] 3 tests from ViscosityTest (327 ms total) 61: 61: [----------] Global test environment tear-down -61: [==========] 12 tests from 5 test suites ran. (139 ms total) +61: [==========] 12 tests from 5 test suites ran. (358 ms total) 61: [ PASSED ] 12 tests. -61/92 Test #61: EnergyAnalysisUnitTests ................... Passed 0.15 sec +61/92 Test #61: EnergyAnalysisUnitTests ................... Passed 0.38 sec test 62 Start 62: ToolUnitTests @@ -50077,7 +50113,7 @@ 62: 62: 62: There were 4 NOTEs -62: Setting the LD random seed to -35914561 +62: Setting the LD random seed to -527394 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -50107,7 +50143,7 @@ 62: comm-mode = Linear 62: nstcomm = 100 62: bd-fric = 0 -62: ld-seed = -35914561 +62: ld-seed = -527394 62: emtol = 10 62: emstep = 0.01 62: niter = 20 @@ -53012,12 +53048,12 @@ 62: Compressed X: 156 (total 156 atoms) 62: Or. Res. Fit: 156 (total 156 atoms) 62: QMMM : 156 (total 156 atoms) -62: [ OK ] DumpTest.WorksWithTpr (6 ms) +62: [ OK ] DumpTest.WorksWithTpr (5 ms) 62: [ RUN ] DumpTest.WorksWithTprAndMdpWriting 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 62: [ OK ] DumpTest.WorksWithTprAndMdpWriting (0 ms) -62: [----------] 2 tests from DumpTest (7 ms total) +62: [----------] 2 tests from DumpTest (6 ms total) 62: 62: [----------] 3 tests from HelpwritingTest 62: [ RUN ] HelpwritingTest.ConvertTprWritesHelp @@ -53026,7 +53062,7 @@ 62: [ OK ] HelpwritingTest.DumpWritesHelp (0 ms) 62: [ RUN ] HelpwritingTest.ReportMethodsWritesHelp 62: [ OK ] HelpwritingTest.ReportMethodsWritesHelp (0 ms) -62: [----------] 3 tests from HelpwritingTest (1 ms total) +62: [----------] 3 tests from HelpwritingTest (0 ms total) 62: 62: [----------] 7 tests from GmxMakeNdx 62: [ RUN ] GmxMakeNdx.WritesDefaultProteinIndexGroups @@ -53090,7 +53126,7 @@ 62: Merged two groups with OR: 22 10 -> 22 62: 62: > -62: [ OK ] GmxMakeNdx.HandlesNoStructureInput (0 ms) +62: [ OK ] GmxMakeNdx.HandlesNoStructureInput (1 ms) 62: [ RUN ] GmxMakeNdx.HandlesNotProtein 62: Going to read 1 old index file(s) 62: Deducing 6 atoms in the system from indices in the index file @@ -53140,7 +53176,7 @@ 62: Group is empty 62: 62: > -62: [ OK ] GmxMakeNdx.HandlesEmptyIndexResult (0 ms) +62: [ OK ] GmxMakeNdx.HandlesEmptyIndexResult (1 ms) 62: [ RUN ] GmxMakeNdx.HandlesEmptyIndexFile 62: Going to read 1 old index file(s) 62: Deducing 6 atoms in the system from indices in the index file @@ -53205,7 +53241,7 @@ 62: 62: > 62: [ OK ] GmxMakeNdx.Splitat (1 ms) -62: [----------] 7 tests from GmxMakeNdx (8 ms total) +62: [----------] 7 tests from GmxMakeNdx (12 ms total) 62: 62: [----------] 4 tests from ReportMethodsTest 62: @@ -53238,7 +53274,7 @@ 62: 62: 62: There were 4 NOTEs -62: Setting the LD random seed to 2104453877 +62: Setting the LD random seed to -548470815 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -53311,7 +53347,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended_again.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -62: Setting the LD random seed to -35274769 +62: Setting the LD random seed to -294134338 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -53361,7 +53397,7 @@ 62: Run end step 200000 62: Run end time 200 ps 62: -62: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (228 ms) +62: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (418 ms) 62: [ RUN ] ConvertTprTest.UntilRuntimeExtensionTest 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.mdp]: @@ -53396,7 +53432,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_extended.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -62: Setting the LD random seed to -40591361 +62: Setting the LD random seed to -356585589 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -53428,7 +53464,7 @@ 62: Run end step 100000 62: Run end time 100 ps 62: -62: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (227 ms) +62: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (483 ms) 62: [ RUN ] ConvertTprTest.nstepRuntimeExtensionTest 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.mdp]: @@ -53464,7 +53500,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 62: Setting nsteps to 102 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_extended.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -62: Setting the LD random seed to -8409108 +62: Setting the LD random seed to -401466 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -53495,7 +53531,7 @@ 62: Run end step 102 62: Run end time 0.102 ps 62: -62: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (225 ms) +62: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (473 ms) 62: [ RUN ] ConvertTprTest.generateVelocitiesTest 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.mdp]: @@ -53530,7 +53566,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_new_velocities.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -62: Setting the LD random seed to -34293249 +62: Setting the LD random seed to 2147481576 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -53544,8 +53580,8 @@ 62: Analysing Protein... 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] ConvertTprTest.generateVelocitiesTest (227 ms) -62: [----------] 4 tests from ConvertTprTest (908 ms total) +62: [ OK ] ConvertTprTest.generateVelocitiesTest (432 ms) +62: [----------] 4 tests from ConvertTprTest (1808 ms total) 62: 62: [----------] 1 test from ConvertTprNoVelocityTest 62: [ RUN ] ConvertTprNoVelocityTest.refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest @@ -53583,7 +53619,7 @@ 62: 62: There were 4 NOTEs 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprNoVelocityTest_refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -62: Setting the LD random seed to -134423553 +62: Setting the LD random seed to -521666606 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -53595,8 +53631,8 @@ 62: Analysing Protein... 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] ConvertTprNoVelocityTest.refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest (228 ms) -62: [----------] 1 test from ConvertTprNoVelocityTest (228 ms total) +62: [ OK ] ConvertTprNoVelocityTest.refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest (431 ms) +62: [----------] 1 test from ConvertTprNoVelocityTest (431 ms total) 62: 62: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats 62: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr @@ -53613,7 +53649,7 @@ 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: Select group for output 62: Selected 2: 'SecondWaterMolecule' -62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr (0 ms) +62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr (3 ms) 62: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_tng 62: Will write trr: Trajectory in portable xdr format 62: Group 0 ( System) has 6 elements @@ -53629,7 +53665,7 @@ 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: Select group for output 62: Selected 2: 'SecondWaterMolecule' -62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_tng (1 ms) +62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_tng (2 ms) 62: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_xtc 62: Will write trr: Trajectory in portable xdr format 62: Group 0 ( System) has 6 elements @@ -53643,7 +53679,7 @@ 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: Select group for output 62: Selected 2: 'SecondWaterMolecule' -62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_xtc (0 ms) +62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_xtc (1 ms) 62: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_gro 62: Will write trr: Trajectory in portable xdr format 62: Group 0 ( System) has 6 elements @@ -53660,7 +53696,7 @@ 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: Select group for output 62: Selected 2: 'SecondWaterMolecule' -62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_gro (0 ms) +62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_gro (1 ms) 62: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_pdb 62: Will write trr: Trajectory in portable xdr format 62: Group 0 ( System) has 6 elements @@ -53691,7 +53727,7 @@ 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: Select group for output 62: Selected 2: 'SecondWaterMolecule' -62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_g96 (0 ms) +62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_g96 (1 ms) 62: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_trr 62: Will write trr: Trajectory in portable xdr format 62: Group 0 ( System) has 6 elements @@ -53721,7 +53757,7 @@ 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: Select group for output 62: Selected 2: 'SecondWaterMolecule' -62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_tng (0 ms) +62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_tng (10 ms) 62: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_xtc 62: Will write trr: Trajectory in portable xdr format 62: Group 0 ( System) has 6 elements @@ -53752,7 +53788,7 @@ 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: Select group for output 62: Selected 2: 'SecondWaterMolecule' -62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_gro (0 ms) +62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_gro (1 ms) 62: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_pdb 62: Will write trr: Trajectory in portable xdr format 62: Group 0 ( System) has 6 elements @@ -53783,8 +53819,8 @@ 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: Select group for output 62: Selected 2: 'SecondWaterMolecule' -62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_g96 (0 ms) -62: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (9 ms total) +62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_g96 (1 ms) +62: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (28 ms total) 62: 62: [----------] 30 tests from Works/TrjconvDumpTest 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time__1_00 @@ -53817,7 +53853,7 @@ 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. -62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_0_30 (0 ms) +62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_0_30 (1 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_1_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 @@ -53839,7 +53875,7 @@ 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. -62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_999999_00 (0 ms) +62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_999999_00 (1 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time__1_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 @@ -53851,7 +53887,7 @@ 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. -62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time__1_00 (0 ms) +62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time__1_00 (2 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 @@ -53863,7 +53899,7 @@ 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. -62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_00 (0 ms) +62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_00 (2 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_30 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 @@ -53876,7 +53912,7 @@ 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. -62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_30 (1 ms) +62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_30 (0 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_1_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 @@ -53889,7 +53925,7 @@ 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. -62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_1_00 (0 ms) +62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_1_00 (1 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_999999_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 @@ -53902,7 +53938,7 @@ 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. -62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_999999_00 (1 ms) +62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_999999_00 (2 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time__1_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 @@ -53933,7 +53969,7 @@ 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. -62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_0_30 (0 ms) +62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_0_30 (1 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_1_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 @@ -53969,7 +54005,7 @@ 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. -62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time__1_00 (0 ms) +62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time__1_00 (2 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_0_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. @@ -54013,7 +54049,7 @@ 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. -62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_1_00 (0 ms) +62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_1_00 (1 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_999999_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. @@ -54096,7 +54132,7 @@ 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. -62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_999999_00 (0 ms) +62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_999999_00 (1 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time__1_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 @@ -54138,7 +54174,7 @@ 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. -62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_1_00 (0 ms) +62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_1_00 (1 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_999999_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 @@ -54150,12 +54186,12 @@ 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_999999_00 (0 ms) -62: [----------] 30 tests from Works/TrjconvDumpTest (19 ms total) +62: [----------] 30 tests from Works/TrjconvDumpTest (29 ms total) 62: 62: [----------] Global test environment tear-down -62: [==========] 63 tests from 8 test suites ran. (1631 ms total) +62: [==========] 63 tests from 8 test suites ran. (3235 ms total) 62: [ PASSED ] 63 tests. -62/92 Test #62: ToolUnitTests ............................. Passed 1.64 sec +62/92 Test #62: ToolUnitTests ............................. Passed 3.26 sec test 63 Start 63: ToolWithLeaksUnitTests @@ -54216,7 +54252,7 @@ 63: Reduced ilist LJ14 from 399 to 107 entries 63: Reduced block excls from 156 to 75 index-, 1828 to 635 a-entries 63: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_selectIndexTest_extended.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -63: Setting the LD random seed to 1877880828 +63: Setting the LD random seed to 939250939 63: 63: Generated 330891 of the 330891 non-bonded parameter combinations 63: @@ -54231,8 +54267,8 @@ 63: 63: This run will generate roughly 0 Mb of data 63: Selected 2: 'Protein-H' -63: [ OK ] ConvertTprTest.selectIndexTest (245 ms) -63: [----------] 1 test from ConvertTprTest (245 ms total) +63: [ OK ] ConvertTprTest.selectIndexTest (401 ms) +63: [----------] 1 test from ConvertTprTest (401 ms total) 63: 63: [----------] 1 test from ConvertTprNoVelocityTest 63: [ RUN ] ConvertTprNoVelocityTest.selectIndexTestWithoutVelocity @@ -54289,7 +54325,7 @@ 63: Reduced ilist LJ14 from 399 to 107 entries 63: Reduced block excls from 156 to 75 index-, 1828 to 635 a-entries 63: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprNoVelocityTest_selectIndexTestWithoutVelocity_extended.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -63: Setting the LD random seed to -1095402497 +63: Setting the LD random seed to -432063489 63: 63: Generated 330891 of the 330891 non-bonded parameter combinations 63: @@ -54302,13 +54338,13 @@ 63: 63: This run will generate roughly 0 Mb of data 63: Selected 2: 'Protein-H' -63: [ OK ] ConvertTprNoVelocityTest.selectIndexTestWithoutVelocity (227 ms) -63: [----------] 1 test from ConvertTprNoVelocityTest (227 ms total) +63: [ OK ] ConvertTprNoVelocityTest.selectIndexTestWithoutVelocity (385 ms) +63: [----------] 1 test from ConvertTprNoVelocityTest (385 ms total) 63: 63: [----------] Global test environment tear-down -63: [==========] 2 tests from 2 test suites ran. (472 ms total) +63: [==========] 2 tests from 2 test suites ran. (787 ms total) 63: [ PASSED ] 2 tests. -63/92 Test #63: ToolWithLeaksUnitTests .................... Passed 0.48 sec +63/92 Test #63: ToolWithLeaksUnitTests .................... Passed 0.81 sec test 64 Start 64: FileIOTests @@ -54335,10 +54371,10 @@ 64: 64: [----------] 2 tests from FileMD5Test 64: [ RUN ] FileMD5Test.CanComputeMD5 -64: [ OK ] FileMD5Test.CanComputeMD5 (1 ms) +64: [ OK ] FileMD5Test.CanComputeMD5 (2 ms) 64: [ RUN ] FileMD5Test.ReturnsErrorIfFileModeIsWrong 64: [ OK ] FileMD5Test.ReturnsErrorIfFileModeIsWrong (0 ms) -64: [----------] 2 tests from FileMD5Test (1 ms total) +64: [----------] 2 tests from FileMD5Test (2 ms total) 64: 64: [----------] 4 tests from FileTypeTest 64: [ RUN ] FileTypeTest.CorrectValueForEmptyString @@ -54372,8 +54408,8 @@ 64: Converted a 4x3 matrix with 4 levels to reals 64: [ OK ] MatioTest.CanConvertToNewRealMatrix (0 ms) 64: [ RUN ] MatioTest.CanReadSingleMatrixAfterWriting -64: 33% 66%100% 33% 66%100%[ OK ] MatioTest.CanReadSingleMatrixAfterWriting (2 ms) -64: [----------] 4 tests from MatioTest (2 ms total) +64: 33% 66%100% 33% 66%100%[ OK ] MatioTest.CanReadSingleMatrixAfterWriting (4 ms) +64: [----------] 4 tests from MatioTest (4 ms total) 64: 64: [----------] 3 tests from MrcSerializer 64: [ RUN ] MrcSerializer.DefaultHeaderValuesAreSet @@ -54392,7 +54428,7 @@ 64: [ RUN ] MrcDensityMap.ReadsCoordinateTransformationFromFile 64: [ OK ] MrcDensityMap.ReadsCoordinateTransformationFromFile (0 ms) 64: [ RUN ] MrcDensityMap.ReadsDensityDataFromFile -64: [ OK ] MrcDensityMap.ReadsDensityDataFromFile (0 ms) +64: [ OK ] MrcDensityMap.ReadsDensityDataFromFile (1 ms) 64: [----------] 4 tests from MrcDensityMap (1 ms total) 64: 64: [----------] 8 tests from MrcDensityMapHeaderTest @@ -54495,7 +54531,7 @@ 64: [ OK ] XvgioTest.readXvgIgnoreCommentLineWorks (0 ms) 64: [ RUN ] XvgioTest.readXvgDeprecatedWorks 64: [ OK ] XvgioTest.readXvgDeprecatedWorks (0 ms) -64: [----------] 4 tests from XvgioTest (0 ms total) +64: [----------] 4 tests from XvgioTest (1 ms total) 64: 64: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest 64: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/0 @@ -55229,7 +55265,7 @@ 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/178 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/179 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/179 (0 ms) -64: [----------] 360 tests from FileTypeMatch/FileTypeTest (2 ms total) +64: [----------] 360 tests from FileTypeMatch/FileTypeTest (3 ms total) 64: 64: [----------] 4 tests from XvgReadTimeSeries/XvgioTest 64: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/0 @@ -55243,9 +55279,9 @@ 64: [----------] 4 tests from XvgReadTimeSeries/XvgioTest (1 ms total) 64: 64: [----------] Global test environment tear-down -64: [==========] 421 tests from 17 test suites ran. (13 ms total) +64: [==========] 421 tests from 17 test suites ran. (20 ms total) 64: [ PASSED ] 421 tests. -64/92 Test #64: FileIOTests ............................... Passed 0.04 sec +64/92 Test #64: FileIOTests ............................... Passed 0.05 sec test 65 Start 65: SelectionUnitTests @@ -55308,14 +55344,14 @@ 65: [ RUN ] IndexMapTest.InitializesMoleculeBlock 65: [ OK ] IndexMapTest.InitializesMoleculeBlock (0 ms) 65: [ RUN ] IndexMapTest.MapsSingleBlock -65: [ OK ] IndexMapTest.MapsSingleBlock (0 ms) +65: [ OK ] IndexMapTest.MapsSingleBlock (1 ms) 65: [ RUN ] IndexMapTest.MapsResidueBlocks 65: [ OK ] IndexMapTest.MapsResidueBlocks (0 ms) 65: [ RUN ] IndexMapTest.MapsResidueBlocksWithMask 65: [ OK ] IndexMapTest.MapsResidueBlocksWithMask (0 ms) 65: [ RUN ] IndexMapTest.HandlesMultipleRequests 65: [ OK ] IndexMapTest.HandlesMultipleRequests (0 ms) -65: [----------] 11 tests from IndexMapTest (1 ms total) +65: [----------] 11 tests from IndexMapTest (5 ms total) 65: 65: [----------] 3 tests from IndexGroupsAndNamesTest 65: [ RUN ] IndexGroupsAndNamesTest.containsNames @@ -55328,23 +55364,23 @@ 65: 65: [----------] 15 tests from NeighborhoodSearchTest 65: [ RUN ] NeighborhoodSearchTest.SimpleSearch -65: [ OK ] NeighborhoodSearchTest.SimpleSearch (10 ms) +65: [ OK ] NeighborhoodSearchTest.SimpleSearch (16 ms) 65: [ RUN ] NeighborhoodSearchTest.SimpleSearchXY -65: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (9 ms) +65: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (15 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSearchBox -65: [ OK ] NeighborhoodSearchTest.GridSearchBox (1 ms) +65: [ OK ] NeighborhoodSearchTest.GridSearchBox (2 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSearchTriclinic -65: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (5 ms) +65: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (9 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSearch2DPBC -65: [ OK ] NeighborhoodSearchTest.GridSearch2DPBC (2 ms) +65: [ OK ] NeighborhoodSearchTest.GridSearch2DPBC (4 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSearchNoPBC -65: [ OK ] NeighborhoodSearchTest.GridSearchNoPBC (0 ms) +65: [ OK ] NeighborhoodSearchTest.GridSearchNoPBC (1 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSearchXYBox -65: [ OK ] NeighborhoodSearchTest.GridSearchXYBox (1 ms) +65: [ OK ] NeighborhoodSearchTest.GridSearchXYBox (2 ms) 65: [ RUN ] NeighborhoodSearchTest.SimpleSelfPairsSearch 65: [ OK ] NeighborhoodSearchTest.SimpleSelfPairsSearch (0 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSelfPairsSearch -65: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (24 ms) +65: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (46 ms) 65: [ RUN ] NeighborhoodSearchTest.HandlesConcurrentSearches 65: [ OK ] NeighborhoodSearchTest.HandlesConcurrentSearches (0 ms) 65: [ RUN ] NeighborhoodSearchTest.HandlesNoPBC @@ -55354,10 +55390,10 @@ 65: [ RUN ] NeighborhoodSearchTest.HandlesSkippingPairs 65: [ OK ] NeighborhoodSearchTest.HandlesSkippingPairs (0 ms) 65: [ RUN ] NeighborhoodSearchTest.SimpleSearchExclusions -65: [ OK ] NeighborhoodSearchTest.SimpleSearchExclusions (2 ms) +65: [ OK ] NeighborhoodSearchTest.SimpleSearchExclusions (3 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSearchExclusions 65: [ OK ] NeighborhoodSearchTest.GridSearchExclusions (0 ms) -65: [----------] 15 tests from NeighborhoodSearchTest (59 ms total) +65: [----------] 15 tests from NeighborhoodSearchTest (102 ms total) 65: 65: [----------] 13 tests from PositionCalculationTest 65: [ RUN ] PositionCalculationTest.ComputesAtomPositions @@ -55379,7 +55415,7 @@ 65: [ RUN ] PositionCalculationTest.ComputesPositionMask 65: [ OK ] PositionCalculationTest.ComputesPositionMask (0 ms) 65: [ RUN ] PositionCalculationTest.HandlesFramesWithLessAtoms -65: [ OK ] PositionCalculationTest.HandlesFramesWithLessAtoms (0 ms) +65: [ OK ] PositionCalculationTest.HandlesFramesWithLessAtoms (1 ms) 65: [ RUN ] PositionCalculationTest.HandlesFramesWithLessAtoms2 65: [ OK ] PositionCalculationTest.HandlesFramesWithLessAtoms2 (0 ms) 65: [ RUN ] PositionCalculationTest.HandlesIdenticalStaticCalculations @@ -55455,7 +55491,7 @@ 65: [ OK ] SelectionCollectionTest.CanCopyEmptyCollection (0 ms) 65: [ RUN ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately 65: [ OK ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately (0 ms) -65: [----------] 33 tests from SelectionCollectionTest (10 ms total) +65: [----------] 33 tests from SelectionCollectionTest (11 ms total) 65: 65: [----------] 14 tests from SelectionCollectionInteractiveTest 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesBasicInput @@ -55463,7 +55499,7 @@ 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesContinuation 65: [ OK ] SelectionCollectionInteractiveTest.HandlesContinuation (0 ms) 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInput -65: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInput (0 ms) +65: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInput (2 ms) 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInput 65: [ OK ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInput (0 ms) 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesStatusWithGroups @@ -55483,16 +55519,16 @@ 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesMultipleSelectionsOnLine 65: [ OK ] SelectionCollectionInteractiveTest.HandlesMultipleSelectionsOnLine (0 ms) 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesNoninteractiveInput -65: [ OK ] SelectionCollectionInteractiveTest.HandlesNoninteractiveInput (0 ms) +65: [ OK ] SelectionCollectionInteractiveTest.HandlesNoninteractiveInput (1 ms) 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively 65: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively (0 ms) -65: [----------] 14 tests from SelectionCollectionInteractiveTest (4 ms total) +65: [----------] 14 tests from SelectionCollectionInteractiveTest (9 ms total) 65: 65: [----------] 70 tests from SelectionCollectionDataTest 65: [ RUN ] SelectionCollectionDataTest.HandlesAllNone 65: [ OK ] SelectionCollectionDataTest.HandlesAllNone (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesAtomnr -65: [ OK ] SelectionCollectionDataTest.HandlesAtomnr (0 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesAtomnr (1 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesResnr 65: [ OK ] SelectionCollectionDataTest.HandlesResnr (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesResIndex @@ -55512,23 +55548,23 @@ 65: [ RUN ] SelectionCollectionDataTest.HandlesCharge 65: [ OK ] SelectionCollectionDataTest.HandlesCharge (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesAltLoc -65: [ OK ] SelectionCollectionDataTest.HandlesAltLoc (0 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesAltLoc (1 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesInsertCode 65: [ OK ] SelectionCollectionDataTest.HandlesInsertCode (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesOccupancy -65: [ OK ] SelectionCollectionDataTest.HandlesOccupancy (0 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesOccupancy (1 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesBeta 65: [ OK ] SelectionCollectionDataTest.HandlesBeta (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesResname -65: [ OK ] SelectionCollectionDataTest.HandlesResname (0 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesResname (1 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesCoordinateKeywords -65: [ OK ] SelectionCollectionDataTest.HandlesCoordinateKeywords (0 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesCoordinateKeywords (1 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesSameResidue 65: [ OK ] SelectionCollectionDataTest.HandlesSameResidue (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesSameResidueName 65: [ OK ] SelectionCollectionDataTest.HandlesSameResidueName (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesPositionKeywords -65: [ OK ] SelectionCollectionDataTest.HandlesPositionKeywords (0 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesPositionKeywords (1 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesDistanceKeyword 65: [ OK ] SelectionCollectionDataTest.HandlesDistanceKeyword (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesMinDistanceKeyword @@ -55536,15 +55572,15 @@ 65: [ RUN ] SelectionCollectionDataTest.HandlesWithinKeyword 65: [ OK ] SelectionCollectionDataTest.HandlesWithinKeyword (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword -65: [ OK ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword (1 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword (4 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesPermuteModifier 65: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (1 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesPlusModifier -65: [ OK ] SelectionCollectionDataTest.HandlesPlusModifier (0 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesPlusModifier (1 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesMergeModifier -65: [ OK ] SelectionCollectionDataTest.HandlesMergeModifier (0 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesMergeModifier (1 ms) 65: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndCharges -65: [ OK ] SelectionCollectionDataTest.ComputesMassesAndCharges (0 ms) +65: [ OK ] SelectionCollectionDataTest.ComputesMassesAndCharges (1 ms) 65: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology 65: [ OK ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets @@ -55564,7 +55600,7 @@ 65: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositionsWithModifiers 65: [ OK ] SelectionCollectionDataTest.HandlesConstantPositionsWithModifiers (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesWithinConstantPositions -65: [ OK ] SelectionCollectionDataTest.HandlesWithinConstantPositions (0 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesWithinConstantPositions (5 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesOverlappingIntegerRanges 65: [ OK ] SelectionCollectionDataTest.HandlesOverlappingIntegerRanges (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesOverlappingRealRanges @@ -55608,7 +55644,7 @@ 65: [ RUN ] SelectionCollectionDataTest.HandlesNumericConstantsInVariables 65: [ OK ] SelectionCollectionDataTest.HandlesNumericConstantsInVariables (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysis -65: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysis (0 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysis (1 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithVariables 65: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithVariables (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithMoreVariables @@ -55616,20 +55652,20 @@ 65: [ RUN ] SelectionCollectionDataTest.HandlesUnusedVariables 65: [ OK ] SelectionCollectionDataTest.HandlesUnusedVariables (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithStaticEvaluationGroups -65: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithStaticEvaluationGroups (0 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithStaticEvaluationGroups (1 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups 65: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups2 65: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups2 (0 ms) 65: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation -65: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation (0 ms) +65: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation (1 ms) 65: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation 65: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation (1 ms) 65: [ RUN ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent -65: [ OK ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent (0 ms) +65: [ OK ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent (1 ms) 65: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation 65: [ OK ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation (1 ms) -65: [----------] 70 tests from SelectionCollectionDataTest (41 ms total) +65: [----------] 70 tests from SelectionCollectionDataTest (65 ms total) 65: 65: [----------] 17 tests from SelectionOptionTest 65: [ RUN ] SelectionOptionTest.ParsesSimpleSelection @@ -55687,12 +55723,12 @@ 65: [ OK ] SelectionFileOptionTest.GivesErrorWithNonExistentFile (0 ms) 65: [ RUN ] SelectionFileOptionTest.GivesErrorWithMultipleFiles 65: [ OK ] SelectionFileOptionTest.GivesErrorWithMultipleFiles (0 ms) -65: [----------] 9 tests from SelectionFileOptionTest (1 ms total) +65: [----------] 9 tests from SelectionFileOptionTest (2 ms total) 65: 65: [----------] Global test environment tear-down -65: [==========] 201 tests from 11 test suites ran. (128 ms total) +65: [==========] 201 tests from 11 test suites ran. (206 ms total) 65: [ PASSED ] 201 tests. -65/92 Test #65: SelectionUnitTests ........................ Passed 0.14 sec +65/92 Test #65: SelectionUnitTests ........................ Passed 0.23 sec test 66 Start 66: MdrunOutputTests @@ -55703,8 +55739,8 @@ 66: [----------] Global test environment set-up. 66: [----------] 1 test from MdrunTest 66: [ RUN ] MdrunTest.WritesHelp -66: [ OK ] MdrunTest.WritesHelp (21 ms) -66: [----------] 1 test from MdrunTest (21 ms total) +66: [ OK ] MdrunTest.WritesHelp (44 ms) +66: [----------] 1 test from MdrunTest (44 ms total) 66: 66: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput 66: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 @@ -55724,7 +55760,7 @@ 66: 66: 66: There were 2 NOTEs -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI thread @@ -55737,7 +55773,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc2' 66: 1 steps, 0.0 ps. -66: Setting the LD random seed to -1197453 +66: Setting the LD random seed to 921031402 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: @@ -55760,9 +55796,9 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.024 0.012 199.3 +66: Time: 0.033 0.016 199.2 66: (ns/day) (hour/ns) -66: Performance: 14.465 1.659 +66: Performance: 10.564 2.272 66: Reading frame 0 time 0.000 66: # Atoms 6 66: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -55777,7 +55813,7 @@ 66: Forces 0 66: Box 2 0.001 66: Checking file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0.xtc -66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (17 ms) +66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (26 ms) 66: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 66: Generating 1-4 interactions: fudge = 0.5 66: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -55795,7 +55831,7 @@ 66: 66: 66: There were 2 NOTEs -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI thread @@ -55808,7 +55844,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc2' 66: 1 steps, 0.0 ps. -66: Setting the LD random seed to -806420485 +66: Setting the LD random seed to -58992963 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: @@ -55831,9 +55867,9 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.012 0.006 198.4 +66: Time: 0.040 0.020 199.3 66: (ns/day) (hour/ns) -66: Performance: 28.378 0.846 +66: Performance: 8.570 2.800 66: Reading frame 0 time 0.000 66: # Atoms 6 66: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -55848,7 +55884,7 @@ 66: Forces 0 66: Box 2 0.001 66: Checking file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_1.xtc -66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (10 ms) +66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (26 ms) 66: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 66: Generating 1-4 interactions: fudge = 0.5 66: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -55866,7 +55902,7 @@ 66: 66: 66: There were 2 NOTEs -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI thread @@ -55879,7 +55915,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc2' 66: 1 steps, 0.0 ps. -66: Setting the LD random seed to 1541516081 +66: Setting the LD random seed to -1611009153 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: @@ -55902,9 +55938,9 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.011 0.006 198.2 +66: Time: 0.036 0.018 199.2 66: (ns/day) (hour/ns) -66: Performance: 30.585 0.785 +66: Performance: 9.648 2.488 66: Reading frame 0 time 0.000 66: # Atoms 3 66: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -55919,8 +55955,8 @@ 66: Forces 0 66: Box 2 0.001 66: Checking file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_2.xtc -66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (10 ms) -66: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (39 ms total) +66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (26 ms) +66: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (80 ms total) 66: 66: [----------] 2 tests from Argon12/OutputFiles 66: [ RUN ] Argon12/OutputFiles.FilesArePresent/0 @@ -55942,7 +55978,7 @@ 66: 66: 66: There were 3 NOTEs -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI thread @@ -55974,10 +56010,10 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.014 0.007 198.7 +66: Time: 0.037 0.019 199.3 66: (ns/day) (hour/ns) -66: Performance: 207.316 0.116 -66: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (11 ms) +66: Performance: 79.030 0.304 +66: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (29 ms) 66: [ RUN ] Argon12/OutputFiles.FilesArePresent/1 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_1_input.mdp]: @@ -55997,7 +56033,7 @@ 66: 66: 66: There were 3 NOTEs -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI thread @@ -56029,11 +56065,11 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.014 0.007 198.9 +66: Time: 0.040 0.020 199.4 66: (ns/day) (hour/ns) -66: Performance: 214.790 0.112 -66: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (11 ms) -66: [----------] 2 tests from Argon12/OutputFiles (22 ms total) +66: Performance: 72.818 0.330 +66: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (29 ms) +66: [----------] 2 tests from Argon12/OutputFiles (59 ms total) 66: 66: [----------] 3 tests from MdrunCanWrite/Trajectories 66: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 @@ -56046,7 +56082,7 @@ 66: 66: 66: There was 1 NOTE -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_Trajectories_ThatDifferInNstxout_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 66: Changing nstlist from 10 to 40, rlist from 1.031 to 1.172 66: @@ -56060,7 +56096,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 6 steps, 0.0 ps. -66: Setting the LD random seed to -8421537 +66: Setting the LD random seed to -50335811 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -56083,10 +56119,10 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.019 0.009 199.2 +66: Time: 0.048 0.024 199.4 66: (ns/day) (hour/ns) -66: Performance: 64.362 0.373 -66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (15 ms) +66: Performance: 25.303 0.948 +66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (40 ms) 66: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 66: Number of degrees of freedom in T-Coupling group System is 12.00 66: @@ -56097,7 +56133,7 @@ 66: 66: 66: There was 1 NOTE -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_Trajectories_ThatDifferInNstxout_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 66: Changing nstlist from 10 to 40, rlist from 1.031 to 1.172 66: @@ -56111,7 +56147,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 6 steps, 0.0 ps. -66: Setting the LD random seed to 1961846719 +66: Setting the LD random seed to -96735381 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -56134,10 +56170,10 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.014 0.007 198.7 +66: Time: 0.040 0.020 199.3 66: (ns/day) (hour/ns) -66: Performance: 85.271 0.281 -66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (12 ms) +66: Performance: 30.387 0.790 +66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (33 ms) 66: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 66: Number of degrees of freedom in T-Coupling group System is 12.00 66: @@ -56148,7 +56184,7 @@ 66: 66: 66: There was 1 NOTE -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_Trajectories_ThatDifferInNstxout_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 66: Changing nstlist from 10 to 40, rlist from 1.031 to 1.172 66: @@ -56162,7 +56198,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 6 steps, 0.0 ps. -66: Setting the LD random seed to -152178001 +66: Setting the LD random seed to -1627947153 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -56185,11 +56221,11 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.010 0.005 198.5 +66: Time: 0.033 0.017 199.2 66: (ns/day) (hour/ns) -66: Performance: 118.516 0.203 -66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (10 ms) -66: [----------] 3 tests from MdrunCanWrite/Trajectories (38 ms total) +66: Performance: 36.038 0.666 +66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (37 ms) +66: [----------] 3 tests from MdrunCanWrite/Trajectories (111 ms total) 66: 66: [----------] 3 tests from MdrunCanWrite/NptTrajectories 66: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 @@ -56202,7 +56238,7 @@ 66: 66: 66: There was 1 NOTE -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 66: Changing nstlist from 10 to 40, rlist from 1.031 to 1.172 66: @@ -56216,7 +56252,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 2 steps, 0.0 ps. -66: Setting the LD random seed to -17305730 +66: Setting the LD random seed to 1875738606 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -56239,10 +56275,10 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.008 0.004 198.3 +66: Time: 0.090 0.045 199.6 66: (ns/day) (hour/ns) -66: Performance: 60.685 0.395 -66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (9 ms) +66: Performance: 5.775 4.156 +66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (69 ms) 66: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 66: 66: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_1_input.mdp]: @@ -56261,7 +56297,7 @@ 66: There was 1 NOTE 66: 66: There was 1 WARNING -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 66: Changing nstlist from 10 to 40, rlist from 1.031 to 1.172 66: @@ -56275,7 +56311,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 2 steps, 0.0 ps. -66: Setting the LD random seed to 805011053 +66: Setting the LD random seed to -75600389 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -56298,10 +56334,10 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.009 0.004 197.4 +66: Time: 0.030 0.015 199.0 66: (ns/day) (hour/ns) -66: Performance: 59.453 0.404 -66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (9 ms) +66: Performance: 17.231 1.393 +66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (31 ms) 66: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 66: Number of degrees of freedom in T-Coupling group System is 12.00 66: @@ -56312,7 +56348,7 @@ 66: 66: 66: There was 1 NOTE -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 66: Changing nstlist from 10 to 40, rlist from 1.031 to 1.172 66: @@ -56326,7 +56362,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 2 steps, 0.0 ps. -66: Setting the LD random seed to -1361097633 +66: Setting the LD random seed to 1878977023 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -56349,16 +56385,16 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.009 0.004 198.3 +66: Time: 0.078 0.039 199.6 66: (ns/day) (hour/ns) -66: Performance: 57.635 0.416 -66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (9 ms) -66: [----------] 3 tests from MdrunCanWrite/NptTrajectories (29 ms total) +66: Performance: 6.645 3.612 +66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (100 ms) +66: [----------] 3 tests from MdrunCanWrite/NptTrajectories (201 ms total) 66: 66: [----------] Global test environment tear-down -66: [==========] 12 tests from 5 test suites ran. (219 ms total) +66: [==========] 12 tests from 5 test suites ran. (655 ms total) 66: [ PASSED ] 12 tests. -66/92 Test #66: MdrunOutputTests .......................... Passed 0.23 sec +66/92 Test #66: MdrunOutputTests .......................... Passed 0.67 sec test 67 Start 67: MdrunModulesTests @@ -56371,7 +56407,7 @@ 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct 67: Number of degrees of freedom in T-Coupling group rest is 33.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProduct.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 67: Using 1 MPI thread 67: Using 2 OpenMP threads @@ -56396,18 +56432,18 @@ 67: Maximum force = 4.5099883e+03 on atom 3 67: Norm of force = 1.6816849e+03 67: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProduct.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -692322321 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 937426934 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (5 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (13 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation 67: Number of degrees of freedom in T-Coupling group rest is 33.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslation.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 67: Using 1 MPI thread 67: Using 2 OpenMP threads @@ -56432,22 +56468,22 @@ 67: Maximum force = 7.3954834e+03 on atom 2 67: Norm of force = 2.7825089e+03 67: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslation.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -1191215301 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -139464705 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (4 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (13 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff 67: 67: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff (4 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff (11 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix 67: Number of degrees of freedom in T-Coupling group rest is 33.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 67: Overriding nsteps with value passed on the command line: 4 steps 67: @@ -56474,22 +56510,22 @@ 67: Maximum force = 6.1322041e+03 on atom 2 67: Norm of force = 1.7702155e+03 67: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to 2136333183 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to -33799 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (4 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (9 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff 67: 67: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff (4 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff (9 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix 67: Number of degrees of freedom in T-Coupling group rest is 33.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 67: Using 1 MPI thread 67: Using 2 OpenMP threads @@ -56514,18 +56550,18 @@ 67: Maximum force = 4.5099883e+03 on atom 3 67: Norm of force = 1.6816849e+03 67: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -1107623937 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -806106179 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (4 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (6 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy 67: Number of degrees of freedom in T-Coupling group rest is 33.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectForRelativeEntropy.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 67: Using 1 MPI thread 67: Using 2 OpenMP threads @@ -56550,25 +56586,25 @@ 67: Maximum force = 6.7827656e+03 on atom 2 67: Norm of force = 1.9608866e+03 67: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectForRelativeEntropy.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 511638527 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -214183945 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (4 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (5 ms) 67: [ RUN ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch 67: 67: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. -67: Setting the LD random seed to -34 +67: Setting the LD random seed to -369698865 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -67: [ OK ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch (4 ms) +67: [ OK ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch (13 ms) 67: [ RUN ] DensityFittingTest.CheckpointWorks 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks_input.mdp]: @@ -56583,7 +56619,7 @@ 67: 67: 67: There were 2 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -56596,7 +56632,7 @@ 67: Consider using -pin on (and -pinoffset in case you run multiple jobs). 67: starting mdrun 'Argon' 67: 2 steps, 0.0 ps. -67: Setting the LD random seed to 2142240631 +67: Setting the LD random seed to 1982286847 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: @@ -56617,10 +56653,10 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.012 0.006 198.5 +67: Time: 0.106 0.053 199.8 67: (ns/day) (hour/ns) -67: Performance: 42.622 0.563 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 4.902 4.896 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 67: Overriding nsteps with value passed on the command line: 4 steps, 0.004 ps 67: Can not increase nstlist because an NVE ensemble is used @@ -56639,12 +56675,12 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.009 0.005 197.2 +67: Time: 0.039 0.020 199.3 67: (ns/day) (hour/ns) -67: Performance: 92.295 0.260 +67: Performance: 21.941 1.094 67: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (17 ms) -67: [----------] 9 tests from DensityFittingTest (55 ms total) +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (86 ms) +67: [----------] 9 tests from DensityFittingTest (170 ms total) 67: 67: [----------] 4 tests from MimicTest 67: [ RUN ] MimicTest.OneQuantumMol @@ -56669,7 +56705,7 @@ 67: 67: 67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -56685,15 +56721,15 @@ 67: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: -67: NOTE: 22 % of the run time was spent in pair search, +67: NOTE: 28 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.000 0.000 183.9 +67: Time: 0.001 0.000 187.5 67: (ns/day) (hour/ns) -67: Performance: 326.770 0.073 +67: Performance: 263.747 0.091 67: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -17105953 +67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -4196355 67: 67: Generated 10 of the 10 non-bonded parameter combinations 67: @@ -56704,7 +56740,7 @@ 67: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MimicTest.OneQuantumMol (4 ms) +67: [ OK ] MimicTest.OneQuantumMol (8 ms) 67: [ RUN ] MimicTest.AllQuantumMol 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: @@ -56727,7 +56763,7 @@ 67: 67: 67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -56747,11 +56783,11 @@ 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.000 0.000 183.7 +67: Time: 0.001 0.000 187.7 67: (ns/day) (hour/ns) -67: Performance: 332.466 0.072 +67: Performance: 292.248 0.082 67: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -587761929 +67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 2001203095 67: 67: Generated 10 of the 10 non-bonded parameter combinations 67: @@ -56762,7 +56798,7 @@ 67: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MimicTest.AllQuantumMol (5 ms) +67: [ OK ] MimicTest.AllQuantumMol (11 ms) 67: [ RUN ] MimicTest.TwoQuantumMol 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: @@ -56785,7 +56821,7 @@ 67: 67: 67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -56801,15 +56837,15 @@ 67: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: -67: NOTE: 25 % of the run time was spent in pair search, +67: NOTE: 28 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.000 0.000 184.8 +67: Time: 0.001 0.000 188.9 67: (ns/day) (hour/ns) -67: Performance: 347.781 0.069 +67: Performance: 275.580 0.087 67: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1606417887 +67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1076061193 67: 67: Generated 10 of the 10 non-bonded parameter combinations 67: @@ -56820,7 +56856,7 @@ 67: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MimicTest.TwoQuantumMol (4 ms) +67: [ OK ] MimicTest.TwoQuantumMol (8 ms) 67: [ RUN ] MimicTest.BondCuts 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: @@ -56843,7 +56879,7 @@ 67: 67: 67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -56859,15 +56895,15 @@ 67: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: -67: NOTE: 20 % of the run time was spent in pair search, +67: NOTE: 22 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.001 0.000 188.9 +67: Time: 0.001 0.000 192.2 67: (ns/day) (hour/ns) -67: Performance: 232.151 0.103 +67: Performance: 182.104 0.132 67: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -6455306 +67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -17375234 67: 67: Generated 2211 of the 2211 non-bonded parameter combinations 67: @@ -56886,8 +56922,8 @@ 67: Note that mdrun will redetermine rlist based on the actual pair-list setup 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MimicTest.BondCuts (10 ms) -67: [----------] 4 tests from MimicTest (25 ms total) +67: [ OK ] MimicTest.BondCuts (23 ms) +67: [----------] 4 tests from MimicTest (51 ms total) 67: 67: [----------] 2 tests from WithIntegrator/ImdTest 67: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/0 @@ -56909,7 +56945,7 @@ 67: 67: 67: There were 2 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 67: Changing nstlist from 10 to 25, rlist from 1.071 to 1.232 67: @@ -56926,11 +56962,11 @@ 67: IMD: Pulling from IMD remote is enabled (-imdpull). 67: IMD: Setting port for connection requests to 0. 67: IMD: Setting up incoming socket. -67: IMD: Listening for IMD connection on port 60893. +67: IMD: Listening for IMD connection on port 38521. 67: IMD: -imdwait not set, starting simulation. 67: starting mdrun 'Glycine' 67: 2 steps, 0.0 ps. -67: Setting the LD random seed to 1809472943 +67: Setting the LD random seed to -371245188 67: 67: Generated 20503 of the 20503 non-bonded parameter combinations 67: @@ -56953,10 +56989,10 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.013 0.006 198.4 +67: Time: 0.110 0.055 199.7 67: (ns/day) (hour/ns) -67: Performance: 82.010 0.293 -67: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (63 ms) +67: Performance: 9.422 2.547 +67: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (155 ms) 67: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/1 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_1_input.mdp]: @@ -56975,7 +57011,7 @@ 67: 67: 67: There were 2 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 67: Using 1 MPI thread 67: Using 2 OpenMP threads @@ -56990,7 +57026,7 @@ 67: IMD: Pulling from IMD remote is enabled (-imdpull). 67: IMD: Setting port for connection requests to 0. 67: IMD: Setting up incoming socket. -67: IMD: Listening for IMD connection on port 49479. +67: IMD: Listening for IMD connection on port 54099. 67: IMD: -imdwait not set, starting simulation. 67: 67: Steepest Descents: @@ -57006,7 +57042,7 @@ 67: Potential Energy = 1.1977064e+03 67: Maximum force = 1.7794877e+04 on atom 9 67: Norm of force = 7.8732901e+03 -67: Setting the LD random seed to 2011086841 +67: Setting the LD random seed to -343968769 67: 67: Generated 20503 of the 20503 non-bonded parameter combinations 67: @@ -57015,13 +57051,13 @@ 67: Excluding 3 bonded neighbours molecule type 'Glycine' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (56 ms) -67: [----------] 2 tests from WithIntegrator/ImdTest (120 ms total) +67: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (106 ms) +67: [----------] 2 tests from WithIntegrator/ImdTest (262 ms total) 67: 67: [----------] Global test environment tear-down -67: [==========] 15 tests from 3 test suites ran. (257 ms total) +67: [==========] 15 tests from 3 test suites ran. (597 ms total) 67: [ PASSED ] 15 tests. -67/92 Test #67: MdrunModulesTests ......................... Passed 0.27 sec +67/92 Test #67: MdrunModulesTests ......................... Passed 0.62 sec test 68 Start 68: MdrunIOTests @@ -57052,7 +57088,7 @@ 68: 68: 68: There were 3 NOTEs -68: Setting the LD random seed to -621019153 +68: Setting the LD random seed to -1754382337 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -57071,7 +57107,7 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] GromppTest.EmptyMdpFileWorks (3 ms) +68: [ OK ] GromppTest.EmptyMdpFileWorks (13 ms) 68: [ RUN ] GromppTest.SimulatedAnnealingWorks 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorks_input.mdp]: @@ -57099,7 +57135,7 @@ 68: 68: 68: There were 3 NOTEs -68: Setting the LD random seed to -136839829 +68: Setting the LD random seed to -1174680069 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -57118,7 +57154,7 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] GromppTest.SimulatedAnnealingWorks (2 ms) +68: [ OK ] GromppTest.SimulatedAnnealingWorks (5 ms) 68: [ RUN ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorksWithMultipleGroups_input.mdp]: @@ -57152,7 +57188,7 @@ 68: 68: 68: There were 3 NOTEs -68: Setting the LD random seed to -119823427 +68: Setting the LD random seed to 1034345471 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -57171,9 +57207,9 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (2 ms) +68: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (3 ms) 68: [ RUN ] GromppTest.DeathTestHandlesNoMaxwarnError -68: Setting the LD random seed to 2147148159 +68: Setting the LD random seed to 596418551 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -57192,7 +57228,7 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] GromppTest.DeathTestHandlesNoMaxwarnError (5 ms) +68: [ OK ] GromppTest.DeathTestHandlesNoMaxwarnError (11 ms) 68: [ RUN ] GromppTest.HandlesMaxwarn 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_HandlesMaxwarn_input.mdp]: @@ -57216,7 +57252,7 @@ 68: There were 2 NOTEs 68: 68: There was 1 WARNING -68: Setting the LD random seed to -1082121 +68: Setting the LD random seed to -537143250 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -57235,7 +57271,7 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] GromppTest.HandlesMaxwarn (2 ms) +68: [ OK ] GromppTest.HandlesMaxwarn (6 ms) 68: [ RUN ] GromppTest.MaxwarnShouldBePositive 68: [ OK ] GromppTest.MaxwarnShouldBePositive (0 ms) 68: [ RUN ] GromppTest.ValidTransformationCoord @@ -57266,7 +57302,7 @@ 68: 2 3 2 0.613 nm 0.000 nm 68: 68: There were 3 NOTEs -68: Setting the LD random seed to 2130602742 +68: Setting the LD random seed to -184688961 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -57285,7 +57321,7 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] GromppTest.ValidTransformationCoord (3 ms) +68: [ OK ] GromppTest.ValidTransformationCoord (5 ms) 68: [ RUN ] GromppTest.InvalidTransformationCoord 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_InvalidTransformationCoord_input.mdp]: @@ -57311,7 +57347,7 @@ 68: 1 3 5 68: 2 3 2 0.613 nm 0.000 nm 68: 1 3 5 -68: 2 3 2 Setting the LD random seed to -218714222 +68: 2 3 2 Setting the LD random seed to -1344094919 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -57328,9 +57364,9 @@ 68: Set rlist, assuming 4x4 atom pair-list, to 1.072 nm, buffer size 0.072 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup -68: [ OK ] GromppTest.InvalidTransformationCoord (3 ms) +68: [ OK ] GromppTest.InvalidTransformationCoord (4 ms) 68: [ RUN ] GromppTest.RejectCRescaleAndAnisotropic -68: Setting the LD random seed to -1083180367 +68: Setting the LD random seed to 1541930911 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -57339,8 +57375,8 @@ 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc-and-methanol.gro' -68: [ OK ] GromppTest.RejectCRescaleAndAnisotropic (4 ms) -68: [----------] 9 tests from GromppTest (29 ms total) +68: [ OK ] GromppTest.RejectCRescaleAndAnisotropic (8 ms) +68: [----------] 9 tests from GromppTest (61 ms total) 68: 68: [----------] 6 tests from MdrunTerminationTest 68: [ RUN ] MdrunTerminationTest.CheckpointRestartAppendsByDefault @@ -57354,7 +57390,7 @@ 68: 68: 68: There was 1 NOTE -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 68: @@ -57368,7 +57404,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to -52439745 +68: Setting the LD random seed to -1384386737 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -57391,12 +57427,12 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.014 0.007 198.6 +68: Time: 0.034 0.017 199.2 68: (ns/day) (hour/ns) -68: Performance: 38.071 0.630 +68: Performance: 15.261 1.573 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Setting nsteps to 4 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 68: @@ -57431,10 +57467,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.006 0.003 197.3 +68: Time: 0.012 0.006 198.7 68: (ns/day) (hour/ns) -68: Performance: 83.391 0.288 -68: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (17 ms) +68: Performance: 44.068 0.545 +68: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (39 ms) 68: [ RUN ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -57446,7 +57482,7 @@ 68: 68: 68: There was 1 NOTE -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 10 to 1, rlist from 1.032 to 1 68: @@ -57461,8 +57497,8 @@ 68: starting mdrun 'spc2' 68: 100 steps, 0.1 ps. 68: -68: Step 6: Run time exceeded 0.000 hours, will terminate the run within 200 steps -68: Setting the LD random seed to -537133186 +68: Step 1: Run time exceeded 0.000 hours, will terminate the run within 200 steps +68: Setting the LD random seed to -16778003 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -57484,16 +57520,16 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 18 % of the run time was spent in pair search, +68: NOTE: 20 % of the run time was spent in pair search, 68: you might want to increase nstlist (this has no effect on accuracy) 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.014 0.007 198.7 +68: Time: 0.028 0.014 199.1 68: (ns/day) (hour/ns) -68: Performance: 1211.518 0.020 +68: Performance: 614.650 0.039 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Setting nsteps to 102 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 68: @@ -57528,10 +57564,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.005 0.002 196.4 +68: Time: 0.023 0.011 199.0 68: (ns/day) (hour/ns) -68: Performance: 108.456 0.221 -68: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (15 ms) +68: Performance: 22.791 1.053 +68: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (56 ms) 68: [ RUN ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -57543,7 +57579,7 @@ 68: 68: 68: There was 1 NOTE -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 68: @@ -57557,7 +57593,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to 721280422 +68: Setting the LD random seed to -545525022 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -57580,12 +57616,12 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.010 0.005 198.2 +68: Time: 0.036 0.018 199.4 68: (ns/day) (hour/ns) -68: Performance: 51.170 0.469 +68: Performance: 14.478 1.658 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Setting nsteps to 4 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 68: @@ -57620,12 +57656,12 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.009 0.004 198.8 +68: Time: 0.037 0.018 199.6 68: (ns/day) (hour/ns) -68: Performance: 60.529 0.397 +68: Performance: 14.120 1.700 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Setting nsteps to 6 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 68: @@ -57660,12 +57696,12 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.009 0.005 198.9 +68: Time: 0.025 0.012 199.3 68: (ns/day) (hour/ns) -68: Performance: 55.913 0.429 +68: Performance: 20.980 1.144 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Setting nsteps to 8 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 68: @@ -57700,10 +57736,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.011 0.005 199.1 +68: Time: 0.026 0.013 199.4 68: (ns/day) (hour/ns) -68: Performance: 48.643 0.493 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 19.955 1.203 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 68: @@ -57718,14 +57754,11 @@ 68: starting mdrun 'spc2' 68: 8 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: -68: NOTE: 21 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.000 0.000 168.3 +68: Time: 0.003 0.002 195.6 68: (ns/day) (hour/ns) -68: Performance: 558.379 0.043 -68: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (34 ms) +68: Performance: 57.549 0.417 +68: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (118 ms) 68: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -57737,7 +57770,7 @@ 68: 68: 68: There was 1 NOTE -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 68: @@ -57751,7 +57784,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to -19989650 +68: Setting the LD random seed to 1675621102 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -57774,12 +57807,12 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.009 0.004 198.6 +68: Time: 0.023 0.012 199.1 68: (ns/day) (hour/ns) -68: Performance: 59.359 0.404 +68: Performance: 22.365 1.073 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Setting nsteps to 4 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 68: @@ -57814,10 +57847,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.008 0.004 197.9 +68: Time: 0.048 0.024 199.5 68: (ns/day) (hour/ns) -68: Performance: 103.955 0.231 -68: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (15 ms) +68: Performance: 17.911 1.340 +68: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (53 ms) 68: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -57829,7 +57862,7 @@ 68: 68: 68: There was 1 NOTE -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 68: @@ -57843,7 +57876,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to 2147483614 +68: Setting the LD random seed to -339218561 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -57866,9 +57899,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.008 0.004 197.8 +68: Time: 0.025 0.013 199.0 68: (ns/day) (hour/ns) -68: Performance: 64.242 0.374 +68: Performance: 20.527 1.169 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Setting nsteps to 4 68: Input file: @@ -57888,7 +57921,7 @@ 68: Run end step 4 68: Run end time 0.004 ps 68: -68: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (9 ms) +68: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (27 ms) 68: [ RUN ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -57900,7 +57933,7 @@ 68: 68: 68: There was 1 NOTE -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 68: @@ -57914,7 +57947,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to -136315409 +68: Setting the LD random seed to 1841249387 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -57937,12 +57970,12 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.009 0.004 198.0 +68: Time: 0.023 0.011 199.0 68: (ns/day) (hour/ns) -68: Performance: 58.632 0.409 +68: Performance: 22.788 1.053 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Setting nsteps to 4 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 68: @@ -57977,11 +58010,11 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.010 0.005 199.0 +68: Time: 0.027 0.013 199.3 68: (ns/day) (hour/ns) -68: Performance: 51.463 0.466 -68: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (16 ms) -68: [----------] 6 tests from MdrunTerminationTest (108 ms total) +68: Performance: 19.201 1.250 +68: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (49 ms) +68: [----------] 6 tests from MdrunTerminationTest (344 ms total) 68: 68: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks 68: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 @@ -58011,7 +58044,7 @@ 68: 68: 68: There were 4 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -58045,13 +58078,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.011 0.006 198.3 +68: Time: 0.037 0.019 199.2 68: (ns/day) (hour/ns) -68: Performance: 255.764 0.094 +68: Performance: 79.108 0.303 68: trr version: GMX_trn_file (single precision) 68: 68: -68: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (10 ms) +68: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (26 ms) 68: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_1_input.mdp]: @@ -58079,7 +58112,7 @@ 68: 68: 68: There were 4 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -58113,13 +58146,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.013 0.007 199.2 +68: Time: 0.103 0.052 199.8 68: (ns/day) (hour/ns) -68: Performance: 219.637 0.109 +68: Performance: 28.432 0.844 68: 68: -68: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (11 ms) -68: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (21 ms total) +68: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (59 ms) +68: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (85 ms total) 68: 68: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -58159,7 +58192,7 @@ 68: 68: 68: There were 3 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -58206,10 +58239,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.013 0.006 198.6 +68: Time: 0.055 0.027 199.5 68: (ns/day) (hour/ns) -68: Performance: 226.052 0.106 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 53.537 0.448 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -58226,10 +58259,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.014 0.007 199.1 +68: Time: 0.046 0.023 199.4 68: (ns/day) (hour/ns) -68: Performance: 112.083 0.214 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 33.720 0.712 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -58246,13 +58279,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.013 0.006 199.0 +68: Time: 0.042 0.021 199.3 68: (ns/day) (hour/ns) -68: Performance: 123.691 0.194 +68: Performance: 36.499 0.658 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (30 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (108 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -58290,7 +58323,7 @@ 68: 68: 68: There were 3 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -58337,10 +58370,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.014 0.007 199.1 +68: Time: 0.043 0.022 199.3 68: (ns/day) (hour/ns) -68: Performance: 213.059 0.113 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 67.871 0.354 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -58357,10 +58390,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.011 0.006 198.9 +68: Time: 0.049 0.024 199.2 68: (ns/day) (hour/ns) -68: Performance: 136.191 0.176 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 31.745 0.756 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -58377,13 +58410,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.011 0.006 198.8 +68: Time: 0.035 0.017 199.1 68: (ns/day) (hour/ns) -68: Performance: 134.739 0.178 +68: Performance: 44.458 0.540 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (28 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (91 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -58421,7 +58454,7 @@ 68: 68: 68: There were 3 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -58468,10 +58501,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.012 0.006 199.2 +68: Time: 0.032 0.016 199.3 68: (ns/day) (hour/ns) -68: Performance: 239.349 0.100 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 91.558 0.262 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -58488,10 +58521,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.013 0.007 199.5 +68: Time: 0.049 0.024 199.6 68: (ns/day) (hour/ns) -68: Performance: 115.656 0.208 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 31.897 0.752 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -58508,13 +58541,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.013 0.007 198.9 +68: Time: 0.043 0.022 199.1 68: (ns/day) (hour/ns) -68: Performance: 116.071 0.207 +68: Performance: 36.150 0.664 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (30 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (102 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -58552,7 +58585,7 @@ 68: 68: 68: There were 3 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -58599,10 +58632,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.015 0.007 199.4 +68: Time: 0.054 0.027 199.6 68: (ns/day) (hour/ns) -68: Performance: 201.465 0.119 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 53.974 0.445 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -58619,10 +58652,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.017 0.009 199.6 +68: Time: 0.052 0.026 198.7 68: (ns/day) (hour/ns) -68: Performance: 91.215 0.263 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 29.825 0.805 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -58639,13 +58672,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.011 0.006 198.6 +68: Time: 0.036 0.018 199.0 68: (ns/day) (hour/ns) -68: Performance: 136.270 0.176 +68: Performance: 42.641 0.563 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (32 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (94 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -58673,7 +58706,7 @@ 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -58715,10 +58748,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.013 0.006 198.4 +68: Time: 0.026 0.013 199.1 68: (ns/day) (hour/ns) -68: Performance: 229.018 0.105 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 110.742 0.217 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -58734,10 +58767,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.012 0.006 199.1 +68: Time: 0.080 0.040 199.2 68: (ns/day) (hour/ns) -68: Performance: 124.252 0.193 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 19.475 1.232 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -58753,13 +58786,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.011 0.006 198.8 +68: Time: 0.056 0.028 199.4 68: (ns/day) (hour/ns) -68: Performance: 140.032 0.171 +68: Performance: 27.835 0.862 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (29 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (122 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -58787,7 +58820,7 @@ 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.709 to 0.733 68: @@ -58831,10 +58864,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.019 0.009 199.1 +68: Time: 0.061 0.030 199.5 68: (ns/day) (hour/ns) -68: Performance: 157.814 0.152 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 48.368 0.496 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.709 to 0.733 68: @@ -58852,10 +58885,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.012 0.006 199.0 +68: Time: 0.029 0.015 198.9 68: (ns/day) (hour/ns) -68: Performance: 134.400 0.179 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 53.624 0.448 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.709 to 0.733 68: @@ -58873,13 +58906,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.013 0.007 199.0 +68: Time: 0.033 0.016 199.0 68: (ns/day) (hour/ns) -68: Performance: 118.350 0.203 +68: Performance: 47.213 0.508 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (32 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (94 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -58907,7 +58940,7 @@ 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -58953,10 +58986,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.013 0.007 199.2 +68: Time: 0.039 0.020 199.3 68: (ns/day) (hour/ns) -68: Performance: 220.541 0.109 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 74.546 0.322 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -58972,10 +59005,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.013 0.007 199.2 +68: Time: 0.028 0.014 198.8 68: (ns/day) (hour/ns) -68: Performance: 117.105 0.205 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 55.070 0.436 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -58991,13 +59024,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.013 0.006 199.0 +68: Time: 0.054 0.027 199.5 68: (ns/day) (hour/ns) -68: Performance: 121.209 0.198 +68: Performance: 28.836 0.832 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (30 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (83 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -59025,7 +59058,7 @@ 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 68: @@ -59073,10 +59106,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.012 0.006 198.6 +68: Time: 0.035 0.018 198.8 68: (ns/day) (hour/ns) -68: Performance: 253.324 0.095 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 82.785 0.290 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 68: @@ -59094,10 +59127,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.011 0.006 199.1 +68: Time: 0.029 0.015 198.9 68: (ns/day) (hour/ns) -68: Performance: 135.924 0.177 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 52.755 0.455 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 68: @@ -59115,13 +59148,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.012 0.006 199.1 +68: Time: 0.030 0.015 199.2 68: (ns/day) (hour/ns) -68: Performance: 125.370 0.191 +68: Performance: 51.954 0.462 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (28 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (78 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: @@ -59175,7 +59208,7 @@ 68: 68: 68: There were 4 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -59226,10 +59259,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.015 0.007 198.5 +68: Time: 0.033 0.016 198.9 68: (ns/day) (hour/ns) -68: Performance: 200.201 0.120 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 89.675 0.268 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -59246,10 +59279,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.012 0.006 198.7 +68: Time: 0.036 0.018 198.7 68: (ns/day) (hour/ns) -68: Performance: 130.611 0.184 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 42.632 0.563 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -59266,13 +59299,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.012 0.006 198.3 +68: Time: 0.034 0.017 199.2 68: (ns/day) (hour/ns) -68: Performance: 128.735 0.186 +68: Performance: 45.541 0.527 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (30 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (83 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: @@ -59326,7 +59359,7 @@ 68: 68: 68: There were 4 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -59377,10 +59410,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.012 0.006 198.9 +68: Time: 0.029 0.014 198.7 68: (ns/day) (hour/ns) -68: Performance: 235.155 0.102 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 102.300 0.235 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -59397,10 +59430,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.013 0.006 199.0 +68: Time: 0.034 0.017 198.9 68: (ns/day) (hour/ns) -68: Performance: 120.599 0.199 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 45.026 0.533 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -59417,13 +59450,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.013 0.007 199.0 +68: Time: 0.034 0.017 199.2 68: (ns/day) (hour/ns) -68: Performance: 115.697 0.207 +68: Performance: 45.758 0.524 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (28 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (76 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: @@ -59477,7 +59510,7 @@ 68: 68: 68: There were 4 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -59528,10 +59561,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.013 0.006 199.3 +68: Time: 0.036 0.018 199.5 68: (ns/day) (hour/ns) -68: Performance: 227.993 0.105 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 80.898 0.297 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -59548,10 +59581,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.013 0.006 199.5 +68: Time: 0.036 0.018 199.4 68: (ns/day) (hour/ns) -68: Performance: 121.182 0.198 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 42.862 0.560 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -59568,13 +59601,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.012 0.006 199.2 +68: Time: 0.036 0.018 199.3 68: (ns/day) (hour/ns) -68: Performance: 130.700 0.184 +68: Performance: 42.967 0.559 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (28 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (83 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: @@ -59628,7 +59661,7 @@ 68: 68: 68: There were 4 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -59679,10 +59712,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.012 0.006 199.4 +68: Time: 0.031 0.015 199.4 68: (ns/day) (hour/ns) -68: Performance: 246.050 0.098 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 96.012 0.250 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -59699,10 +59732,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.011 0.006 199.4 +68: Time: 0.034 0.017 199.2 68: (ns/day) (hour/ns) -68: Performance: 139.864 0.172 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 45.874 0.523 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -59719,13 +59752,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.013 0.006 199.3 +68: Time: 0.032 0.016 199.1 68: (ns/day) (hour/ns) -68: Performance: 121.475 0.198 +68: Performance: 48.127 0.499 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (27 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (72 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_input.mdp]: @@ -59767,7 +59800,7 @@ 68: 68: 68: There were 3 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -59813,10 +59846,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.013 0.006 199.1 +68: Time: 0.042 0.021 198.8 68: (ns/day) (hour/ns) -68: Performance: 233.852 0.103 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 69.102 0.347 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -59832,10 +59865,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.012 0.006 199.0 +68: Time: 0.032 0.016 199.2 68: (ns/day) (hour/ns) -68: Performance: 130.387 0.184 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 47.674 0.503 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -59851,13 +59884,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.012 0.006 199.0 +68: Time: 0.042 0.021 199.2 68: (ns/day) (hour/ns) -68: Performance: 128.719 0.186 +68: Performance: 36.783 0.652 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (27 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (88 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_input.mdp]: @@ -59899,7 +59932,7 @@ 68: 68: 68: There were 3 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.73 to 0.811 68: @@ -59947,10 +59980,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.011 0.006 199.0 +68: Time: 0.026 0.013 199.1 68: (ns/day) (hour/ns) -68: Performance: 266.542 0.090 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 111.058 0.216 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.73 to 0.811 68: @@ -59968,10 +60001,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.014 0.007 199.2 +68: Time: 0.025 0.013 199.0 68: (ns/day) (hour/ns) -68: Performance: 109.586 0.219 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 61.231 0.392 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.73 to 0.811 68: @@ -59989,13 +60022,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.026 0.013 199.5 +68: Time: 0.028 0.014 199.1 68: (ns/day) (hour/ns) -68: Performance: 59.083 0.406 +68: Performance: 54.770 0.438 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (36 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (77 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_input.mdp]: @@ -60037,7 +60070,7 @@ 68: 68: 68: There were 3 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -60087,10 +60120,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.012 0.006 199.1 +68: Time: 0.034 0.017 199.2 68: (ns/day) (hour/ns) -68: Performance: 250.951 0.096 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 86.055 0.279 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -60106,10 +60139,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.012 0.006 199.2 +68: Time: 0.032 0.016 199.3 68: (ns/day) (hour/ns) -68: Performance: 130.413 0.184 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 49.032 0.489 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -60125,13 +60158,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.018 0.009 199.5 +68: Time: 0.031 0.015 199.2 68: (ns/day) (hour/ns) -68: Performance: 85.021 0.282 +68: Performance: 50.493 0.475 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (30 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (74 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_input.mdp]: @@ -60173,7 +60206,7 @@ 68: 68: 68: There were 3 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 25, rlist from 0.752 to 0.89 68: @@ -60225,10 +60258,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.011 0.006 199.1 +68: Time: 0.037 0.019 199.4 68: (ns/day) (hour/ns) -68: Performance: 257.066 0.093 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 79.333 0.303 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 25, rlist from 0.752 to 0.89 68: @@ -60246,10 +60279,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.013 0.007 199.2 +68: Time: 0.033 0.016 199.2 68: (ns/day) (hour/ns) -68: Performance: 117.897 0.204 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 47.365 0.507 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 25, rlist from 0.752 to 0.89 68: @@ -60267,13 +60300,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.022 0.011 199.5 +68: Time: 0.031 0.016 199.1 68: (ns/day) (hour/ns) -68: Performance: 69.096 0.347 +68: Performance: 49.641 0.483 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (32 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (78 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_input.mdp]: @@ -60351,7 +60384,7 @@ 68: 68: 68: There were 6 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -60424,10 +60457,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.015 0.008 198.9 +68: Time: 0.066 0.033 199.5 68: (ns/day) (hour/ns) -68: Performance: 193.164 0.124 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 44.500 0.539 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -60446,10 +60479,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.013 0.007 198.8 +68: Time: 0.060 0.030 199.4 68: (ns/day) (hour/ns) -68: Performance: 114.515 0.210 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 25.774 0.931 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -60468,13 +60501,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.014 0.007 198.8 +68: Time: 0.036 0.018 198.5 68: (ns/day) (hour/ns) -68: Performance: 108.803 0.221 +68: Performance: 42.545 0.564 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (42 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (155 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_input.mdp]: @@ -60552,7 +60585,7 @@ 68: 68: 68: There were 6 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -60625,10 +60658,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.015 0.008 198.9 +68: Time: 0.041 0.021 199.3 68: (ns/day) (hour/ns) -68: Performance: 195.036 0.123 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 71.333 0.336 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -60647,10 +60680,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.015 0.007 198.9 +68: Time: 0.034 0.017 199.0 68: (ns/day) (hour/ns) -68: Performance: 106.013 0.226 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 45.553 0.527 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -60669,13 +60702,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.013 0.006 198.7 +68: Time: 0.036 0.018 198.9 68: (ns/day) (hour/ns) -68: Performance: 122.894 0.195 +68: Performance: 42.561 0.564 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (41 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (133 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_input.mdp]: @@ -60753,7 +60786,7 @@ 68: 68: 68: There were 6 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -60826,10 +60859,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.018 0.009 199.1 +68: Time: 0.056 0.028 199.4 68: (ns/day) (hour/ns) -68: Performance: 158.750 0.151 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 52.550 0.457 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -60848,10 +60881,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.012 0.006 198.2 +68: Time: 0.082 0.041 199.6 68: (ns/day) (hour/ns) -68: Performance: 123.668 0.194 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 18.822 1.275 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -60870,13 +60903,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.016 0.008 199.0 +68: Time: 0.034 0.017 198.9 68: (ns/day) (hour/ns) -68: Performance: 98.430 0.244 +68: Performance: 45.742 0.525 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (44 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (160 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_input.mdp]: @@ -60954,7 +60987,7 @@ 68: 68: 68: There were 6 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -61027,10 +61060,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.015 0.008 198.9 +68: Time: 0.038 0.019 199.1 68: (ns/day) (hour/ns) -68: Performance: 192.561 0.125 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 77.871 0.308 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -61049,10 +61082,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.016 0.008 199.0 +68: Time: 0.034 0.017 198.8 68: (ns/day) (hour/ns) -68: Performance: 98.719 0.243 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 45.545 0.527 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -61071,13 +61104,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.022 0.011 199.3 +68: Time: 0.039 0.019 199.2 68: (ns/day) (hour/ns) -68: Performance: 70.282 0.341 +68: Performance: 39.878 0.602 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (46 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (124 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_input.mdp]: @@ -61143,7 +61176,7 @@ 68: 68: 68: There were 5 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: @@ -61211,10 +61244,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.015 0.008 199.0 +68: Time: 0.056 0.028 199.4 68: (ns/day) (hour/ns) -68: Performance: 190.689 0.126 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 52.319 0.459 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: @@ -61232,10 +61265,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.014 0.007 199.0 +68: Time: 0.096 0.048 199.7 68: (ns/day) (hour/ns) -68: Performance: 110.555 0.217 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 16.207 1.481 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: @@ -61253,13 +61286,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.014 0.007 199.0 +68: Time: 0.032 0.016 199.0 68: (ns/day) (hour/ns) -68: Performance: 110.954 0.216 +68: Performance: 48.492 0.495 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (61 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (309 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_input.mdp]: @@ -61325,7 +61358,7 @@ 68: 68: 68: There were 5 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 80, rlist from 0.741 to 0.841 68: @@ -61395,10 +61428,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.015 0.008 199.0 +68: Time: 0.045 0.023 199.3 68: (ns/day) (hour/ns) -68: Performance: 194.684 0.123 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 65.111 0.369 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 80, rlist from 0.741 to 0.841 68: @@ -61418,10 +61451,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.020 0.010 199.3 +68: Time: 0.041 0.021 198.9 68: (ns/day) (hour/ns) -68: Performance: 76.680 0.313 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 37.301 0.643 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 80, rlist from 0.741 to 0.841 68: @@ -61441,13 +61474,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.015 0.008 199.1 +68: Time: 0.048 0.024 199.3 68: (ns/day) (hour/ns) -68: Performance: 102.850 0.233 +68: Performance: 32.031 0.749 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (128 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (718 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_input.mdp]: @@ -61513,7 +61546,7 @@ 68: 68: 68: There were 5 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: @@ -61585,10 +61618,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.020 0.010 199.3 +68: Time: 0.049 0.024 199.4 68: (ns/day) (hour/ns) -68: Performance: 145.479 0.165 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 59.965 0.400 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: @@ -61606,10 +61639,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.016 0.008 199.1 +68: Time: 0.043 0.022 199.2 68: (ns/day) (hour/ns) -68: Performance: 94.561 0.254 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 35.893 0.669 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: @@ -61627,13 +61660,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.015 0.008 199.0 +68: Time: 0.037 0.019 199.0 68: (ns/day) (hour/ns) -68: Performance: 100.332 0.239 +68: Performance: 41.805 0.574 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (62 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (244 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_input.mdp]: @@ -61699,7 +61732,7 @@ 68: 68: 68: There were 5 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 25, rlist from 0.724 to 0.793 68: @@ -61773,10 +61806,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.015 0.008 199.0 +68: Time: 0.051 0.026 199.4 68: (ns/day) (hour/ns) -68: Performance: 192.603 0.125 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 57.352 0.418 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 25, rlist from 0.724 to 0.793 68: @@ -61796,10 +61829,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.014 0.007 198.9 +68: Time: 0.035 0.018 199.0 68: (ns/day) (hour/ns) -68: Performance: 113.843 0.211 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 44.137 0.544 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 25, rlist from 0.724 to 0.793 68: @@ -61819,14 +61852,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.014 0.007 198.9 +68: Time: 0.040 0.020 199.1 68: (ns/day) (hour/ns) -68: Performance: 111.584 0.215 +68: Performance: 38.472 0.624 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (75 ms) -68: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (988 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (349 ms) +68: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (3604 ms total) 68: 68: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -61882,7 +61915,7 @@ 68: 68: 68: There were 4 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -61945,10 +61978,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.025 0.012 199.2 +68: Time: 0.051 0.025 199.1 68: (ns/day) (hour/ns) -68: Performance: 118.972 0.202 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 57.756 0.416 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -61965,10 +61998,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.016 0.008 198.0 +68: Time: 0.052 0.026 198.9 68: (ns/day) (hour/ns) -68: Performance: 95.974 0.250 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 29.968 0.801 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -61985,13 +62018,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.018 0.009 198.8 +68: Time: 0.059 0.030 199.3 68: (ns/day) (hour/ns) -68: Performance: 85.958 0.279 +68: Performance: 26.121 0.919 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (53 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (140 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -62045,7 +62078,7 @@ 68: 68: 68: There were 4 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -62108,10 +62141,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.019 0.010 198.6 +68: Time: 0.045 0.023 199.1 68: (ns/day) (hour/ns) -68: Performance: 154.320 0.156 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 64.667 0.371 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -62128,10 +62161,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.016 0.008 198.1 +68: Time: 0.043 0.022 198.7 68: (ns/day) (hour/ns) -68: Performance: 93.530 0.257 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 35.548 0.675 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -62148,13 +62181,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.017 0.009 198.7 +68: Time: 0.043 0.022 199.1 68: (ns/day) (hour/ns) -68: Performance: 90.509 0.265 +68: Performance: 35.879 0.669 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (50 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (128 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -62208,7 +62241,7 @@ 68: 68: 68: There were 4 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -62271,10 +62304,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.023 0.011 199.4 +68: Time: 0.055 0.027 199.6 68: (ns/day) (hour/ns) -68: Performance: 127.877 0.188 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 53.413 0.449 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -62291,10 +62324,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.023 0.011 199.6 +68: Time: 0.051 0.025 199.5 68: (ns/day) (hour/ns) -68: Performance: 68.543 0.350 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 30.565 0.785 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -62311,13 +62344,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.020 0.010 199.2 +68: Time: 0.059 0.030 199.0 68: (ns/day) (hour/ns) -68: Performance: 76.667 0.313 +68: Performance: 26.343 0.911 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (57 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (140 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -62371,7 +62404,7 @@ 68: 68: 68: There were 4 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -62434,10 +62467,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.021 0.011 199.4 +68: Time: 0.066 0.033 199.6 68: (ns/day) (hour/ns) -68: Performance: 139.021 0.173 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 44.269 0.542 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -62454,10 +62487,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.020 0.010 199.6 +68: Time: 0.058 0.029 199.5 68: (ns/day) (hour/ns) -68: Performance: 76.257 0.315 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 26.811 0.895 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -62474,13 +62507,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.022 0.011 199.1 +68: Time: 0.056 0.028 199.2 68: (ns/day) (hour/ns) -68: Performance: 71.402 0.336 +68: Performance: 27.592 0.870 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (55 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (156 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -62522,7 +62555,7 @@ 68: 68: 68: There were 3 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -62580,10 +62613,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.017 0.008 198.2 +68: Time: 0.048 0.024 199.2 68: (ns/day) (hour/ns) -68: Performance: 173.411 0.138 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 61.097 0.393 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -62599,10 +62632,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.017 0.009 198.3 +68: Time: 0.046 0.023 198.8 68: (ns/day) (hour/ns) -68: Performance: 90.134 0.266 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 33.438 0.718 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -62618,13 +62651,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.023 0.011 199.1 +68: Time: 0.050 0.025 199.2 68: (ns/day) (hour/ns) -68: Performance: 68.355 0.351 +68: Performance: 31.171 0.770 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (66 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (229 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -62666,7 +62699,7 @@ 68: 68: 68: There were 3 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.728 to 0.806 68: @@ -62726,10 +62759,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.020 0.010 198.7 +68: Time: 0.056 0.028 199.3 68: (ns/day) (hour/ns) -68: Performance: 148.241 0.162 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 52.097 0.461 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.728 to 0.806 68: @@ -62747,10 +62780,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.016 0.008 198.2 +68: Time: 0.053 0.027 198.9 68: (ns/day) (hour/ns) -68: Performance: 94.547 0.254 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 28.963 0.829 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.728 to 0.806 68: @@ -62768,13 +62801,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.019 0.010 198.4 +68: Time: 0.036 0.018 198.9 68: (ns/day) (hour/ns) -68: Performance: 81.079 0.296 +68: Performance: 42.581 0.564 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (147 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (790 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -62816,7 +62849,7 @@ 68: 68: 68: There were 3 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -62878,10 +62911,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.020 0.010 198.5 +68: Time: 0.053 0.027 199.1 68: (ns/day) (hour/ns) -68: Performance: 148.828 0.161 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 54.983 0.437 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -62897,10 +62930,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.015 0.007 198.0 +68: Time: 0.049 0.025 199.0 68: (ns/day) (hour/ns) -68: Performance: 104.491 0.230 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 31.298 0.767 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -62916,13 +62949,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.016 0.008 198.8 +68: Time: 0.061 0.031 199.4 68: (ns/day) (hour/ns) -68: Performance: 96.039 0.250 +68: Performance: 25.358 0.946 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (60 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (220 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -62964,7 +62997,7 @@ 68: 68: 68: There were 3 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 20, rlist from 0.749 to 0.842 68: @@ -63028,10 +63061,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.023 0.012 198.7 +68: Time: 0.053 0.027 199.3 68: (ns/day) (hour/ns) -68: Performance: 125.573 0.191 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 54.725 0.439 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 20, rlist from 0.749 to 0.842 68: @@ -63049,10 +63082,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.014 0.007 197.9 +68: Time: 0.063 0.032 199.1 68: (ns/day) (hour/ns) -68: Performance: 109.689 0.219 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 24.620 0.975 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 20, rlist from 0.749 to 0.843 68: @@ -63070,14 +63103,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.019 0.010 199.0 +68: Time: 0.058 0.029 199.2 68: (ns/day) (hour/ns) -68: Performance: 81.715 0.294 +68: Performance: 26.933 0.891 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (68 ms) -68: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (559 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (250 ms) +68: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (2056 ms total) 68: 68: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -63107,7 +63140,7 @@ 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -63153,10 +63186,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.017 0.008 198.9 +68: Time: 0.049 0.025 199.5 68: (ns/day) (hour/ns) -68: Performance: 173.391 0.138 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 59.345 0.404 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -63172,10 +63205,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.014 0.007 198.7 +68: Time: 0.041 0.021 199.3 68: (ns/day) (hour/ns) -68: Performance: 109.058 0.220 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 37.368 0.642 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -63191,13 +63224,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.014 0.007 198.6 +68: Time: 0.047 0.023 199.4 68: (ns/day) (hour/ns) -68: Performance: 110.612 0.217 +68: Performance: 33.185 0.723 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (33 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (102 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -63225,7 +63258,7 @@ 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 68: @@ -63273,10 +63306,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.013 0.007 197.9 +68: Time: 0.039 0.019 199.3 68: (ns/day) (hour/ns) -68: Performance: 223.315 0.107 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 75.637 0.317 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 68: @@ -63294,10 +63327,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.017 0.009 198.9 +68: Time: 0.048 0.024 199.4 68: (ns/day) (hour/ns) -68: Performance: 89.139 0.269 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 32.607 0.736 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 68: @@ -63315,13 +63348,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.012 0.006 198.5 +68: Time: 0.049 0.025 199.4 68: (ns/day) (hour/ns) -68: Performance: 124.035 0.193 +68: Performance: 31.542 0.761 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (32 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (101 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -63359,7 +63392,7 @@ 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 3 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -63405,10 +63438,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.013 0.007 198.6 +68: Time: 0.033 0.017 199.2 68: (ns/day) (hour/ns) -68: Performance: 222.758 0.108 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 87.604 0.274 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -63424,10 +63457,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.012 0.006 198.5 +68: Time: 0.030 0.015 198.4 68: (ns/day) (hour/ns) -68: Performance: 126.409 0.190 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 51.374 0.467 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -63443,13 +63476,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.014 0.007 198.7 +68: Time: 0.030 0.015 199.0 68: (ns/day) (hour/ns) -68: Performance: 107.096 0.224 +68: Performance: 50.768 0.473 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (31 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (70 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -63487,7 +63520,7 @@ 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 3 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 68: @@ -63535,10 +63568,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.014 0.007 198.6 +68: Time: 0.024 0.012 198.9 68: (ns/day) (hour/ns) -68: Performance: 204.311 0.117 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 122.302 0.196 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 68: @@ -63556,10 +63589,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.014 0.007 198.6 +68: Time: 0.056 0.028 199.5 68: (ns/day) (hour/ns) -68: Performance: 114.362 0.210 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 27.765 0.864 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 68: @@ -63577,13 +63610,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.013 0.007 198.6 +68: Time: 0.070 0.035 199.6 68: (ns/day) (hour/ns) -68: Performance: 117.739 0.204 +68: Performance: 22.170 1.083 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (31 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (125 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -63611,7 +63644,7 @@ 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -63657,10 +63690,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.016 0.008 199.3 +68: Time: 0.048 0.024 199.5 68: (ns/day) (hour/ns) -68: Performance: 180.578 0.133 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 61.692 0.389 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -63676,10 +63709,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.016 0.008 199.4 +68: Time: 0.079 0.040 199.7 68: (ns/day) (hour/ns) -68: Performance: 95.516 0.251 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 19.635 1.222 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -63695,13 +63728,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.015 0.008 198.9 +68: Time: 0.045 0.023 199.1 68: (ns/day) (hour/ns) -68: Performance: 102.027 0.235 +68: Performance: 34.211 0.702 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (34 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (114 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -63729,7 +63762,7 @@ 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 68: @@ -63777,10 +63810,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.019 0.010 199.4 +68: Time: 0.046 0.023 199.4 68: (ns/day) (hour/ns) -68: Performance: 151.028 0.159 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 63.429 0.378 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 68: @@ -63798,10 +63831,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.016 0.008 199.5 +68: Time: 0.053 0.027 199.5 68: (ns/day) (hour/ns) -68: Performance: 99.142 0.242 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 29.269 0.820 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 68: @@ -63819,13 +63852,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.016 0.008 199.0 +68: Time: 0.040 0.020 198.9 68: (ns/day) (hour/ns) -68: Performance: 98.603 0.243 +68: Performance: 38.627 0.621 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (36 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (92 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -63853,7 +63886,7 @@ 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -63899,10 +63932,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.016 0.008 199.3 +68: Time: 0.046 0.023 199.2 68: (ns/day) (hour/ns) -68: Performance: 178.754 0.134 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 64.103 0.374 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -63918,10 +63951,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.014 0.007 199.5 +68: Time: 0.050 0.025 199.5 68: (ns/day) (hour/ns) -68: Performance: 108.179 0.222 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 30.762 0.780 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -63937,13 +63970,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.016 0.008 199.3 +68: Time: 0.048 0.024 199.1 68: (ns/day) (hour/ns) -68: Performance: 96.008 0.250 +68: Performance: 32.549 0.737 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (34 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (98 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -63971,7 +64004,7 @@ 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 68: @@ -64019,10 +64052,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.019 0.009 199.4 +68: Time: 0.046 0.023 199.3 68: (ns/day) (hour/ns) -68: Performance: 154.614 0.155 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 63.733 0.377 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 68: @@ -64040,10 +64073,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.015 0.007 199.2 +68: Time: 0.038 0.019 199.3 68: (ns/day) (hour/ns) -68: Performance: 103.972 0.231 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 40.395 0.594 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 68: @@ -64061,14 +64094,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.017 0.009 199.0 +68: Time: 0.049 0.025 199.2 68: (ns/day) (hour/ns) -68: Performance: 90.052 0.267 +68: Performance: 31.478 0.762 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (36 ms) -68: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (272 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (101 ms) +68: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (806 ms total) 68: 68: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact 68: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -64108,7 +64141,7 @@ 68: 68: 68: There were 3 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -64155,10 +64188,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.016 0.008 198.7 +68: Time: 0.062 0.031 199.4 68: (ns/day) (hour/ns) -68: Performance: 186.442 0.129 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 47.147 0.509 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -64175,10 +64208,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.012 0.006 198.4 +68: Time: 0.038 0.019 199.1 68: (ns/day) (hour/ns) -68: Performance: 126.498 0.190 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 41.005 0.585 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -64195,13 +64228,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.013 0.006 198.0 +68: Time: 0.035 0.018 199.2 68: (ns/day) (hour/ns) -68: Performance: 122.709 0.196 +68: Performance: 44.041 0.545 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (31 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (92 ms) 68: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -64239,7 +64272,7 @@ 68: 68: 68: There were 3 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -64286,10 +64319,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.350 0.175 200.0 +68: Time: 0.041 0.021 199.4 68: (ns/day) (hour/ns) -68: Performance: 8.383 2.863 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 70.897 0.339 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -64306,10 +64339,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 1.941 0.971 200.0 +68: Time: 0.030 0.015 199.0 68: (ns/day) (hour/ns) -68: Performance: 0.801 29.963 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 51.234 0.468 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -64326,14 +64359,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 1.685 0.843 200.0 +68: Time: 0.125 0.062 199.7 68: (ns/day) (hour/ns) -68: Performance: 0.923 26.009 +68: Performance: 12.458 1.926 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (2033 ms) -68: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (2065 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (122 ms) +68: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (215 ms total) 68: 68: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -64363,7 +64396,7 @@ 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -64409,10 +64442,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.603 0.302 200.0 +68: Time: 0.034 0.017 199.0 68: (ns/day) (hour/ns) -68: Performance: 4.869 4.929 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 86.437 0.278 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -64428,10 +64461,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.012 0.006 198.8 +68: Time: 0.060 0.030 199.3 68: (ns/day) (hour/ns) -68: Performance: 133.427 0.180 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 25.913 0.926 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -64447,13 +64480,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.015 0.008 198.8 +68: Time: 0.061 0.031 199.4 68: (ns/day) (hour/ns) -68: Performance: 101.418 0.237 +68: Performance: 25.473 0.942 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (430 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (103 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -64481,7 +64514,7 @@ 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -64527,10 +64560,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.018 0.009 199.2 +68: Time: 0.134 0.067 199.7 68: (ns/day) (hour/ns) -68: Performance: 164.872 0.146 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 21.821 1.100 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -64546,10 +64579,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.012 0.006 198.9 +68: Time: 0.039 0.020 199.2 68: (ns/day) (hour/ns) -68: Performance: 128.506 0.187 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 39.758 0.604 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -64565,13 +64598,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.013 0.007 199.0 +68: Time: 0.035 0.018 198.3 68: (ns/day) (hour/ns) -68: Performance: 119.072 0.202 +68: Performance: 43.570 0.551 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (32 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (132 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -64609,7 +64642,7 @@ 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 3 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -64655,10 +64688,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.015 0.007 198.6 +68: Time: 0.055 0.027 199.4 68: (ns/day) (hour/ns) -68: Performance: 201.083 0.119 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 53.495 0.449 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -64674,10 +64707,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.017 0.008 199.2 +68: Time: 0.039 0.020 199.1 68: (ns/day) (hour/ns) -68: Performance: 93.209 0.257 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 39.488 0.608 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -64693,13 +64726,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.015 0.008 199.1 +68: Time: 0.057 0.028 199.4 68: (ns/day) (hour/ns) -68: Performance: 101.667 0.236 +68: Performance: 27.432 0.875 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (33 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (110 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -64737,7 +64770,7 @@ 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 3 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -64783,10 +64816,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.024 0.012 199.1 +68: Time: 0.068 0.034 199.5 68: (ns/day) (hour/ns) -68: Performance: 123.466 0.194 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 42.842 0.560 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -64802,10 +64835,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.017 0.008 199.1 +68: Time: 0.032 0.016 198.8 68: (ns/day) (hour/ns) -68: Performance: 93.832 0.256 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 47.970 0.500 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -64821,13 +64854,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.014 0.007 199.0 +68: Time: 0.033 0.016 199.2 68: (ns/day) (hour/ns) -68: Performance: 110.814 0.217 +68: Performance: 47.439 0.506 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (38 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (97 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -64855,7 +64888,7 @@ 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -64901,10 +64934,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.018 0.009 199.5 +68: Time: 0.073 0.037 199.5 68: (ns/day) (hour/ns) -68: Performance: 159.783 0.150 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 39.910 0.601 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -64920,10 +64953,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.017 0.008 199.5 +68: Time: 0.045 0.023 199.4 68: (ns/day) (hour/ns) -68: Performance: 93.886 0.256 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 34.232 0.701 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -64939,13 +64972,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.016 0.008 198.9 +68: Time: 0.055 0.028 199.2 68: (ns/day) (hour/ns) -68: Performance: 95.340 0.252 +68: Performance: 27.962 0.858 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (36 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (120 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -64973,7 +65006,7 @@ 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -65019,10 +65052,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.020 0.010 199.5 +68: Time: 0.059 0.030 199.5 68: (ns/day) (hour/ns) -68: Performance: 149.751 0.160 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 49.443 0.485 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -65038,10 +65071,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.018 0.009 199.6 +68: Time: 0.043 0.022 199.3 68: (ns/day) (hour/ns) -68: Performance: 85.630 0.280 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 35.948 0.668 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -65057,13 +65090,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.016 0.008 199.0 +68: Time: 0.054 0.027 199.0 68: (ns/day) (hour/ns) -68: Performance: 96.950 0.248 +68: Performance: 28.844 0.832 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (37 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (110 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 68: [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (0 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 @@ -65093,7 +65126,7 @@ 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -65139,10 +65172,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.018 0.009 199.6 +68: Time: 0.049 0.025 199.3 68: (ns/day) (hour/ns) -68: Performance: 160.099 0.150 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 59.309 0.405 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -65158,10 +65191,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.016 0.008 199.5 +68: Time: 0.052 0.026 199.5 68: (ns/day) (hour/ns) -68: Performance: 98.896 0.243 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 29.987 0.800 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -65177,14 +65210,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.016 0.008 198.9 +68: Time: 0.040 0.020 199.0 68: (ns/day) (hour/ns) -68: Performance: 98.324 0.244 +68: Performance: 39.064 0.614 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (35 ms) -68: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (644 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (96 ms) +68: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (771 ms total) 68: 68: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact 68: [ RUN ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -65222,7 +65255,7 @@ 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 3 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -65268,10 +65301,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.019 0.010 199.3 +68: Time: 0.059 0.030 199.5 68: (ns/day) (hour/ns) -68: Performance: 150.497 0.159 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 49.449 0.485 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -65287,10 +65320,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.018 0.009 199.3 +68: Time: 0.043 0.021 199.3 68: (ns/day) (hour/ns) -68: Performance: 87.117 0.275 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 36.183 0.663 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -65306,14 +65339,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.018 0.009 198.9 +68: Time: 0.050 0.025 199.1 68: (ns/day) (hour/ns) -68: Performance: 84.514 0.284 +68: Performance: 30.763 0.780 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (39 ms) -68: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (39 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (101 ms) +68: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (101 ms total) 68: 68: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact 68: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -65367,7 +65400,7 @@ 68: 2 3 5 1.112 nm 1.000 nm 68: 68: There were 3 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -65418,10 +65451,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.021 0.011 198.7 +68: Time: 0.052 0.026 198.2 68: (ns/day) (hour/ns) -68: Performance: 137.458 0.175 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 55.962 0.429 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -65438,10 +65471,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.019 0.010 198.7 +68: Time: 0.054 0.027 199.3 68: (ns/day) (hour/ns) -68: Performance: 81.760 0.294 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 28.611 0.839 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -65458,13 +65491,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.019 0.010 198.4 +68: Time: 0.064 0.032 199.3 68: (ns/day) (hour/ns) -68: Performance: 79.886 0.300 +68: Performance: 24.276 0.989 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (43 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (115 ms) 68: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -65516,7 +65549,7 @@ 68: 2 3 5 1.112 nm 1.000 nm 68: 68: There were 3 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -65567,10 +65600,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.020 0.010 199.3 +68: Time: 0.060 0.030 199.5 68: (ns/day) (hour/ns) -68: Performance: 142.858 0.168 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 49.202 0.488 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -65587,10 +65620,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.020 0.010 199.3 +68: Time: 0.046 0.023 197.7 68: (ns/day) (hour/ns) -68: Performance: 76.584 0.313 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 33.651 0.713 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -65607,18 +65640,18 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.017 0.009 198.9 +68: Time: 0.056 0.028 199.3 68: (ns/day) (hour/ns) -68: Performance: 89.498 0.268 +68: Performance: 27.907 0.860 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (41 ms) -68: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (85 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (117 ms) +68: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (233 ms total) 68: 68: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact 68: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 -68: Setting the AWH bias MC random seed to 2141976829 +68: Setting the AWH bias MC random seed to -33693829 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -65649,7 +65682,7 @@ 68: 3 1 0 158.667 deg 0.000 deg 68: 68: There were 3 NOTEs -68: Setting the AWH bias MC random seed to 1605623647 +68: Setting the AWH bias MC random seed to -1107773953 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -65680,7 +65713,7 @@ 68: 3 1 0 158.667 deg 0.000 deg 68: 68: There were 3 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -65734,10 +65767,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.026 0.013 199.0 +68: Time: 0.070 0.035 198.9 68: (ns/day) (hour/ns) -68: Performance: 113.103 0.212 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 41.709 0.575 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -65753,10 +65786,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.023 0.012 198.9 +68: Time: 0.065 0.034 194.0 68: (ns/day) (hour/ns) -68: Performance: 66.928 0.359 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 23.092 1.039 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -65772,15 +65805,15 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.021 0.010 198.7 +68: Time: 0.095 0.048 199.2 68: (ns/day) (hour/ns) -68: Performance: 74.475 0.322 +68: Performance: 16.254 1.477 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (67 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (231 ms) 68: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 -68: Setting the AWH bias MC random seed to -27278085 +68: Setting the AWH bias MC random seed to -1082130465 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -65811,7 +65844,7 @@ 68: 3 1 0 158.667 deg 0.000 deg 68: 68: There were 3 NOTEs -68: Setting the AWH bias MC random seed to 1870344108 +68: Setting the AWH bias MC random seed to -1610691652 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -65842,7 +65875,7 @@ 68: 3 1 0 158.667 deg 0.000 deg 68: 68: There were 3 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -65896,10 +65929,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.027 0.013 198.8 +68: Time: 0.100 0.050 199.3 68: (ns/day) (hour/ns) -68: Performance: 109.969 0.218 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 29.239 0.821 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -65915,10 +65948,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.024 0.012 198.9 +68: Time: 0.114 0.057 199.2 68: (ns/day) (hour/ns) -68: Performance: 63.980 0.375 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 13.633 1.760 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -65934,14 +65967,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.044 0.022 199.3 +68: Time: 0.063 0.032 198.9 68: (ns/day) (hour/ns) -68: Performance: 35.408 0.678 +68: Performance: 24.422 0.983 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (78 ms) -68: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (146 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (248 ms) +68: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (479 ms total) 68: 68: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact 68: [ RUN ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -65977,7 +66010,7 @@ 68: 68: 68: There were 2 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -66039,10 +66072,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.027 0.013 199.6 +68: Time: 0.059 0.030 198.9 68: (ns/day) (hour/ns) -68: Performance: 110.136 0.218 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 49.193 0.488 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -66058,10 +66091,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.020 0.010 199.5 +68: Time: 0.083 0.042 199.7 68: (ns/day) (hour/ns) -68: Performance: 76.159 0.315 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 18.671 1.285 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -66077,14 +66110,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.024 0.012 198.8 +68: Time: 0.147 0.074 199.5 68: (ns/day) (hour/ns) -68: Performance: 65.624 0.366 +68: Performance: 10.576 2.269 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (71 ms) -68: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (71 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (293 ms) +68: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (294 ms total) 68: 68: [----------] 3 tests from Checking/InitialConstraintsTest 68: [ RUN ] Checking/InitialConstraintsTest.Works/0 @@ -66103,7 +66136,7 @@ 68: 68: 68: There were 2 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -66116,7 +66149,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 1 steps, 0.0 ps. -68: Setting the LD random seed to 779612031 +68: Setting the LD random seed to -555155506 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -66143,11 +66176,11 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.012 0.006 198.1 +68: Time: 0.022 0.011 198.5 68: (ns/day) (hour/ns) -68: Performance: 29.588 0.811 +68: Performance: 15.549 1.543 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0_spc-and-methanol.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (10 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (22 ms) 68: [ RUN ] Checking/InitialConstraintsTest.Works/1 68: Number of degrees of freedom in T-Coupling group rest is 11.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -66164,7 +66197,7 @@ 68: 68: 68: There were 2 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -66177,7 +66210,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 1 steps, 0.0 ps. -68: Setting the LD random seed to -857637409 +68: Setting the LD random seed to -710181907 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -66204,11 +66237,11 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.010 0.005 198.8 +68: Time: 0.036 0.018 199.1 68: (ns/day) (hour/ns) -68: Performance: 34.553 0.695 +68: Performance: 9.477 2.533 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1_spc-and-methanol.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (9 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (32 ms) 68: [ RUN ] Checking/InitialConstraintsTest.Works/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_input.mdp]: @@ -66231,7 +66264,7 @@ 68: 68: 68: There were 3 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -66244,7 +66277,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 1 steps, 0.0 ps. -68: Setting the LD random seed to 1035599743 +68: Setting the LD random seed to -1170774017 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -66271,17 +66304,17 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.009 0.005 197.5 +68: Time: 0.028 0.014 198.4 68: (ns/day) (hour/ns) -68: Performance: 37.439 0.641 +68: Performance: 12.164 1.973 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_spc-and-methanol.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (9 ms) -68: [----------] 3 tests from Checking/InitialConstraintsTest (30 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (36 ms) +68: [----------] 3 tests from Checking/InitialConstraintsTest (92 ms total) 68: 68: [----------] Global test environment tear-down -68: [==========] 76 tests from 13 test suites ran. (5355 ms total) +68: [==========] 76 tests from 13 test suites ran. (9626 ms total) 68: [ PASSED ] 76 tests. -68/92 Test #68: MdrunIOTests .............................. Passed 5.37 sec +68/92 Test #68: MdrunIOTests .............................. Passed 9.65 sec test 69 Start 69: MdrunTestsOneRank @@ -66313,7 +66346,7 @@ 69: 69: 69: There were 2 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Update groups can not be used for this system because there are three or more consecutively coupled constraints 69: @@ -66333,7 +66366,7 @@ 69: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules 69: starting mdrun 'Channel_coco in octane membrane' 69: 2 steps, 0.0 ps. -69: Setting the LD random seed to -3276801 +69: Setting the LD random seed to -538054665 69: 69: Generated 330891 of the 330891 non-bonded parameter combinations 69: @@ -66377,14 +66410,11 @@ 69: 69: Writing final coordinates. 69: -69: NOTE: 36 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.196 0.098 199.9 +69: Time: 1.169 0.584 200.0 69: (ns/day) (hour/ns) -69: Performance: 13.238 1.813 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 2.217 10.824 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps 69: @@ -66409,15 +66439,15 @@ 69: 69: Writing final coordinates. 69: -69: NOTE: 22 % of the run time was spent in pair search, +69: NOTE: 19 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.139 0.069 199.8 +69: Time: 0.275 0.138 199.8 69: (ns/day) (hour/ns) -69: Performance: 18.680 1.285 -69: [ OK ] CompelTest.SwapCanRun (473 ms) -69: [----------] 1 test from CompelTest (473 ms total) +69: Performance: 9.425 2.546 +69: [ OK ] CompelTest.SwapCanRun (1446 ms) +69: [----------] 1 test from CompelTest (1446 ms total) 69: 69: [----------] 6 tests from BondedInteractionsTest 69: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -66444,7 +66474,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalBondWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -66460,14 +66490,14 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 22 % of the run time was spent in pair search, +69: NOTE: 23 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 189.8 +69: Time: 0.001 0.000 188.6 69: (ns/day) (hour/ns) -69: Performance: 275.580 0.087 -69: Setting the LD random seed to -1377044994 +69: Performance: 231.706 0.104 +69: Setting the LD random seed to -1074528392 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -66476,7 +66506,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.NormalBondWorks (5 ms) +69: [ OK ] BondedInteractionsTest.NormalBondWorks (8 ms) 69: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: @@ -66501,7 +66531,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -66517,14 +66547,14 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 18 % of the run time was spent in pair search, +69: NOTE: 22 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 185.2 +69: Time: 0.001 0.000 188.4 69: (ns/day) (hour/ns) -69: Performance: 322.984 0.074 -69: Setting the LD random seed to -1946738691 +69: Performance: 312.943 0.077 +69: Setting the LD random seed to -626241 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -66533,7 +66563,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.TabulatedBondWorks (5 ms) +69: [ OK ] BondedInteractionsTest.TabulatedBondWorks (7 ms) 69: [ RUN ] BondedInteractionsTest.NormalAngleWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: @@ -66558,7 +66588,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -66574,14 +66604,14 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 14 % of the run time was spent in pair search, +69: NOTE: 22 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 183.7 +69: Time: 0.001 0.000 188.2 69: (ns/day) (hour/ns) -69: Performance: 368.655 0.065 -69: Setting the LD random seed to -1174700033 +69: Performance: 297.039 0.081 +69: Setting the LD random seed to 1165981167 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -66590,7 +66620,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.NormalAngleWorks (4 ms) +69: [ OK ] BondedInteractionsTest.NormalAngleWorks (10 ms) 69: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: @@ -66615,7 +66645,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -66631,14 +66661,14 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 15 % of the run time was spent in pair search, +69: NOTE: 23 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 184.0 +69: Time: 0.001 0.000 187.7 69: (ns/day) (hour/ns) -69: Performance: 385.930 0.062 -69: Setting the LD random seed to 2079309052 +69: Performance: 322.984 0.074 +69: Setting the LD random seed to -138486297 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -66647,7 +66677,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (5 ms) +69: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (6 ms) 69: [ RUN ] BondedInteractionsTest.NormalDihedralWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: @@ -66672,7 +66702,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -66688,14 +66718,11 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 14 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 183.8 +69: Time: 0.003 0.001 196.6 69: (ns/day) (hour/ns) -69: Performance: 353.894 0.068 -69: Setting the LD random seed to -545273358 +69: Performance: 62.675 0.383 +69: Setting the LD random seed to 897253103 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -66704,7 +66731,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.NormalDihedralWorks (4 ms) +69: [ OK ] BondedInteractionsTest.NormalDihedralWorks (9 ms) 69: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: @@ -66729,7 +66756,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -66745,14 +66772,11 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 18 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 185.0 +69: Time: 0.002 0.001 196.4 69: (ns/day) (hour/ns) -69: Performance: 357.384 0.067 -69: Setting the LD random seed to -1075855513 +69: Performance: 96.792 0.248 +69: Setting the LD random seed to 1609235838 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -66761,8 +66785,8 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (4 ms) -69: [----------] 6 tests from BondedInteractionsTest (29 ms total) +69: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (9 ms) +69: [----------] 6 tests from BondedInteractionsTest (52 ms total) 69: 69: [----------] 2 tests from BoxDeformationTest 69: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin @@ -66784,7 +66808,7 @@ 69: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -66798,26 +66822,26 @@ 69: starting mdrun 'Argon' 69: 0 steps, 0.0 ps. 69: -69: NOTE: 21 % of the run time was spent in pair search, +69: NOTE: 29 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 157.7 +69: Time: 0.000 0.000 169.5 69: (ns/day) (hour/ns) -69: Performance: 758.927 0.032 +69: Performance: 674.838 0.036 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -16865931 +69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 2071789239 69: 69: Generated 1 of the 1 non-bonded parameter combinations 69: 69: Excluding 1 bonded neighbours molecule type 'Argon' 69: -69: Setting gen_seed to -539657733 +69: Setting gen_seed to -69349651 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (4 ms) +69: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (8 ms) 69: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: @@ -66833,7 +66857,7 @@ 69: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 69: 69: There were 2 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -66846,7 +66870,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'spc2' 69: 20 steps, 0.0 ps. -69: Setting the LD random seed to 1995437023 +69: Setting the LD random seed to -1125713948 69: 69: Generated 330891 of the 330891 non-bonded parameter combinations 69: @@ -66867,12 +66891,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.070 0.035 199.7 +69: Time: 0.070 0.035 199.4 69: (ns/day) (hour/ns) -69: Performance: 104.228 0.230 +69: Performance: 103.441 0.232 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (281 ms) -69: [----------] 2 tests from BoxDeformationTest (286 ms total) +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (479 ms) +69: [----------] 2 tests from BoxDeformationTest (488 ms total) 69: 69: [----------] 1 test from PositionRestraintCommTest 69: [ RUN ] PositionRestraintCommTest.PositionRestraintsTwoCOMs @@ -66908,7 +66932,7 @@ 69: There were 4 NOTEs 69: 69: There was 1 WARNING -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Changing nstlist from 10 to 20, rlist from 0.965 to 1.066 69: @@ -66922,7 +66946,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'Channel_coco in octane membrane' 69: 10 steps, 0.0 ps. -69: Setting the LD random seed to -13125889 +69: Setting the LD random seed to -283645061 69: 69: Generated 330891 of the 330891 non-bonded parameter combinations 69: @@ -66961,16 +66985,16 @@ 69: 69: Writing final coordinates. 69: -69: NOTE: 14 % of the run time was spent in pair search, +69: NOTE: 19 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.202 0.101 199.9 +69: Time: 0.344 0.172 199.9 69: (ns/day) (hour/ns) -69: Performance: 18.846 1.273 +69: Performance: 11.041 2.174 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (393 ms) -69: [----------] 1 test from PositionRestraintCommTest (393 ms total) +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (706 ms) +69: [----------] 1 test from PositionRestraintCommTest (706 ms total) 69: 69: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 69: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 @@ -66996,7 +67020,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -67009,7 +67033,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'UNNAMED in water' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to 1525890495 +69: Setting the LD random seed to 901774330 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: @@ -67032,9 +67056,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.017 0.009 198.4 +69: Time: 0.046 0.023 198.9 69: (ns/day) (hour/ns) -69: Performance: 49.920 0.481 +69: Performance: 18.620 1.289 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 69: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -67057,7 +67081,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -67070,7 +67094,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'UNNAMED in water' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to -285235233 +69: Setting the LD random seed to -185074337 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: @@ -67093,9 +67117,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.013 0.007 198.6 +69: Time: 0.048 0.024 199.2 69: (ns/day) (hour/ns) -69: Performance: 64.967 0.369 +69: Performance: 17.941 1.338 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (single precision) @@ -67103,7 +67127,7 @@ 69: 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (350 ms) +69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (443 ms) 69: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: @@ -67127,7 +67151,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -67140,7 +67164,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'UNNAMED in water' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to -896598021 +69: Setting the LD random seed to -1393061987 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: @@ -67163,9 +67187,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.014 0.007 198.1 +69: Time: 0.033 0.017 199.0 69: (ns/day) (hour/ns) -69: Performance: 60.471 0.397 +69: Performance: 26.002 0.923 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 69: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -67188,7 +67212,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. 69: Can not increase nstlist because an NVE ensemble is used @@ -67203,7 +67227,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'UNNAMED in water' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to -14028813 +69: Setting the LD random seed to -313622593 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: @@ -67226,17 +67250,17 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.014 0.007 198.3 +69: Time: 0.035 0.018 198.9 69: (ns/day) (hour/ns) -69: Performance: 63.363 0.379 +69: Performance: 24.655 0.973 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 69: 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (36 ms) -69: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (387 ms total) +69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (79 ms) +69: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (523 ms total) 69: 69: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 69: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 @@ -67255,7 +67279,7 @@ 69: 2 3 5 1.112 nm 1.000 nm 69: 69: There was 1 NOTE -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -67268,7 +67292,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'spc2' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to -100917977 +69: Setting the LD random seed to -2014326802 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -67285,9 +67309,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.030 0.015 199.1 +69: Time: 0.059 0.030 199.4 69: (ns/day) (hour/ns) -69: Performance: 29.064 0.826 +69: Performance: 14.559 1.648 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 69: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -67303,7 +67327,7 @@ 69: 2 3 5 1.112 nm 1.000 nm 69: 69: There was 1 NOTE -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. 69: Can not increase nstlist because an NVE ensemble is used @@ -67318,7 +67342,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'spc2' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to -1410039881 +69: Setting the LD random seed to -1610909017 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -67335,17 +67359,17 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.026 0.013 198.8 +69: Time: 0.050 0.025 199.3 69: (ns/day) (hour/ns) -69: Performance: 33.161 0.724 +69: Performance: 17.189 1.396 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 69: 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (39 ms) -69: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (39 ms total) +69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (74 ms) +69: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (74 ms total) 69: 69: [----------] 12 tests from FreezeWorks/FreezeGroupTest 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 @@ -67389,7 +67413,7 @@ 69: There were 5 NOTEs 69: 69: There was 1 WARNING -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -67425,12 +67449,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.021 0.010 198.9 +69: Time: 0.029 0.014 198.9 69: (ns/day) (hour/ns) -69: Performance: 75.136 0.319 +69: Performance: 53.747 0.447 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (20 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (35 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: @@ -67471,7 +67495,7 @@ 69: There were 5 NOTEs 69: 69: There was 1 WARNING -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -67507,12 +67531,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.015 0.008 197.6 +69: Time: 0.031 0.015 198.9 69: (ns/day) (hour/ns) -69: Performance: 102.437 0.234 +69: Performance: 50.410 0.476 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (16 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (35 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: @@ -67554,7 +67578,7 @@ 69: There were 5 NOTEs 69: 69: There was 1 WARNING -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -67590,12 +67614,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.013 0.007 197.9 +69: Time: 0.321 0.161 199.9 69: (ns/day) (hour/ns) -69: Performance: 114.378 0.210 +69: Performance: 4.843 4.956 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (17 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (232 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: @@ -67637,7 +67661,7 @@ 69: There were 5 NOTEs 69: 69: There was 1 WARNING -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -67673,12 +67697,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.013 0.007 198.0 +69: Time: 0.034 0.017 199.0 69: (ns/day) (hour/ns) -69: Performance: 118.595 0.202 +69: Performance: 45.322 0.530 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (15 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (38 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: @@ -67719,7 +67743,7 @@ 69: There were 5 NOTEs 69: 69: There was 1 WARNING -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -67755,12 +67779,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.040 0.020 199.3 +69: Time: 0.035 0.018 199.1 69: (ns/day) (hour/ns) -69: Performance: 38.315 0.626 +69: Performance: 44.254 0.542 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (29 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (39 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 69: ./src/programs/mdrun/tests/freezegroups.cpp:209: Skipped 69: Parrinello-Rahman is not implemented in md-vv. @@ -67800,7 +67824,7 @@ 69: There were 4 NOTEs 69: 69: There was 1 WARNING -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 69: @@ -67837,12 +67861,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.013 0.007 198.3 +69: Time: 0.033 0.016 199.0 69: (ns/day) (hour/ns) -69: Performance: 114.390 0.210 +69: Performance: 47.432 0.506 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (18 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (57 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: @@ -67878,7 +67902,7 @@ 69: There were 4 NOTEs 69: 69: There was 1 WARNING -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 69: @@ -67915,12 +67939,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.013 0.007 197.9 +69: Time: 0.037 0.018 198.8 69: (ns/day) (hour/ns) -69: Performance: 116.486 0.206 +69: Performance: 42.253 0.568 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (18 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (58 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: @@ -67956,7 +67980,7 @@ 69: There were 4 NOTEs 69: 69: There was 1 WARNING -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 69: @@ -67993,12 +68017,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.013 0.007 197.8 +69: Time: 0.030 0.015 199.0 69: (ns/day) (hour/ns) -69: Performance: 119.202 0.201 +69: Performance: 50.966 0.471 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (18 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (57 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: @@ -68034,7 +68058,7 @@ 69: There were 4 NOTEs 69: 69: There was 1 WARNING -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 69: @@ -68069,12 +68093,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.012 0.006 198.7 +69: Time: 0.043 0.022 199.0 69: (ns/day) (hour/ns) -69: Performance: 125.539 0.191 +69: Performance: 35.975 0.667 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (33 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (171 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: @@ -68110,7 +68134,7 @@ 69: There were 4 NOTEs 69: 69: There was 1 WARNING -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 69: @@ -68145,12 +68169,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.013 0.006 198.0 +69: Time: 0.032 0.016 198.9 69: (ns/day) (hour/ns) -69: Performance: 121.961 0.197 +69: Performance: 47.994 0.500 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (33 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (181 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: @@ -68186,7 +68210,7 @@ 69: There were 4 NOTEs 69: 69: There was 1 WARNING -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 69: @@ -68221,13 +68245,13 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.015 0.008 198.4 +69: Time: 0.075 0.038 199.3 69: (ns/day) (hour/ns) -69: Performance: 101.883 0.236 +69: Performance: 20.708 1.159 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (34 ms) -69: [----------] 12 tests from FreezeWorks/FreezeGroupTest (260 ms total) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (193 ms) +69: [----------] 12 tests from FreezeWorks/FreezeGroupTest (1102 ms total) 69: 69: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 69: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -68255,7 +68279,7 @@ 69: Net Acceleration in Z direction, will not be corrected 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -68274,7 +68298,7 @@ 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: Setting gen_seed to -25960491 +69: Setting gen_seed to 1877344063 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: @@ -68283,11 +68307,11 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.013 0.007 198.4 +69: Time: 0.029 0.015 198.4 69: (ns/day) (hour/ns) -69: Performance: 230.992 0.104 +69: Performance: 105.958 0.227 69: -69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (11 ms) +69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (26 ms) 69: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: @@ -68312,7 +68336,7 @@ 69: Net Acceleration in Z direction, will not be corrected 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Can not increase nstlist because verlet-buffer-tolerance is not set or used 69: Using 1 MPI thread @@ -68331,7 +68355,7 @@ 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: Setting gen_seed to -639897617 +69: Setting gen_seed to -134965384 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: @@ -68340,11 +68364,11 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.013 0.007 198.5 +69: Time: 0.040 0.020 199.1 69: (ns/day) (hour/ns) -69: Performance: 232.540 0.103 +69: Performance: 77.281 0.311 69: -69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (11 ms) +69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (32 ms) 69: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: @@ -68370,7 +68394,7 @@ 69: Net Acceleration in Z direction, will not be corrected 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -68389,7 +68413,7 @@ 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: Setting gen_seed to -23093762 +69: Setting gen_seed to 2017453803 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: @@ -68398,11 +68422,11 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.012 0.006 198.8 +69: Time: 0.029 0.015 198.8 69: (ns/day) (hour/ns) -69: Performance: 255.583 0.094 +69: Performance: 107.003 0.224 69: -69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (10 ms) +69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (26 ms) 69: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: @@ -68427,7 +68451,7 @@ 69: Net Acceleration in Z direction, will not be corrected 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Can not increase nstlist because verlet-buffer-tolerance is not set or used 69: Using 1 MPI thread @@ -68446,7 +68470,7 @@ 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: Setting gen_seed to -547687425 +69: Setting gen_seed to -1631650593 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: @@ -68455,19 +68479,19 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.013 0.007 198.7 +69: Time: 0.031 0.016 198.8 69: (ns/day) (hour/ns) -69: Performance: 237.614 0.101 +69: Performance: 100.126 0.240 69: -69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (11 ms) -69: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (45 ms total) +69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (27 ms) +69: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (113 ms total) 69: 69: [----------] Global test environment tear-down -69: [==========] 29 tests from 8 test suites ran. (2090 ms total) +69: [==========] 29 tests from 8 test suites ran. (4853 ms total) 69: [ PASSED ] 28 tests. 69: [ SKIPPED ] 1 test, listed below: 69: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -69/92 Test #69: MdrunTestsOneRank ......................... Passed 2.10 sec +69/92 Test #69: MdrunTestsOneRank ......................... Passed 4.88 sec test 70 Start 70: MdrunTestsTwoRanks @@ -68499,7 +68523,7 @@ 70: 70: 70: There were 2 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Update groups can not be used for this system because there are three or more consecutively coupled constraints 70: @@ -68519,7 +68543,7 @@ 70: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules 70: starting mdrun 'Channel_coco in octane membrane' 70: 2 steps, 0.0 ps. -70: Setting the LD random seed to 2062990748 +70: Setting the LD random seed to -856678421 70: 70: Generated 330891 of the 330891 non-bonded parameter combinations 70: @@ -68566,9 +68590,9 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 2.1%. +70: Average load imbalance: 5.6%. 70: The balanceable part of the MD step is 18%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 0.4%. +70: Part of the total run time spent waiting due to load imbalance: 1.0%. 70: 70: 70: NOTE: 7 % of the run time was spent in domain decomposition, @@ -68576,10 +68600,10 @@ 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.312 0.078 399.4 +70: Time: 0.562 0.141 399.5 70: (ns/day) (hour/ns) -70: Performance: 16.571 1.448 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 9.213 2.605 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps 70: @@ -68604,15 +68628,15 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 19 % of the run time was spent in pair search, +70: NOTE: 18 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.206 0.052 399.4 +70: Time: 0.386 0.097 399.3 70: (ns/day) (hour/ns) -70: Performance: 25.114 0.956 -70: [ OK ] CompelTest.SwapCanRun (446 ms) -70: [----------] 1 test from CompelTest (446 ms total) +70: Performance: 13.414 1.789 +70: [ OK ] CompelTest.SwapCanRun (823 ms) +70: [----------] 1 test from CompelTest (823 ms total) 70: 70: [----------] 6 tests from BondedInteractionsTest 70: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -68639,7 +68663,7 @@ 70: 70: 70: There were 3 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalBondWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 2 MPI threads @@ -68655,15 +68679,18 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 27 % of the run time was spent in domain decomposition, -70: 19 % of the run time was spent in pair search, +70: NOTE: 26 % of the run time was spent in domain decomposition, +70: 11 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: +70: NOTE: 6 % of the run time was spent communicating energies, +70: you might want to increase some nst* mdp options +70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.000 379.0 +70: Time: 0.002 0.001 381.0 70: (ns/day) (hour/ns) -70: Performance: 194.154 0.124 -70: Setting the LD random seed to -67177476 +70: Performance: 153.978 0.156 +70: Setting the LD random seed to -70649874 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -68672,7 +68699,7 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.NormalBondWorks (5 ms) +70: [ OK ] BondedInteractionsTest.NormalBondWorks (10 ms) 70: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: @@ -68697,7 +68724,7 @@ 70: 70: 70: There were 3 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 2 MPI threads @@ -68713,15 +68740,18 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 21 % of the run time was spent in domain decomposition, -70: 13 % of the run time was spent in pair search, +70: NOTE: 26 % of the run time was spent in domain decomposition, +70: 15 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: +70: NOTE: 7 % of the run time was spent communicating energies, +70: you might want to increase some nst* mdp options +70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 384.0 +70: Time: 0.002 0.000 381.2 70: (ns/day) (hour/ns) -70: Performance: 154.668 0.155 -70: Setting the LD random seed to -29430047 +70: Performance: 183.534 0.131 +70: Setting the LD random seed to 1707014109 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -68730,7 +68760,7 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.TabulatedBondWorks (6 ms) +70: [ OK ] BondedInteractionsTest.TabulatedBondWorks (9 ms) 70: [ RUN ] BondedInteractionsTest.NormalAngleWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: @@ -68755,7 +68785,7 @@ 70: 70: 70: There were 3 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 2 MPI threads @@ -68771,15 +68801,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 27 % of the run time was spent in domain decomposition, -70: 15 % of the run time was spent in pair search, +70: NOTE: 22 % of the run time was spent in domain decomposition, +70: 20 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.000 379.4 +70: Time: 0.002 0.000 385.3 70: (ns/day) (hour/ns) -70: Performance: 206.961 0.116 -70: Setting the LD random seed to -463538437 +70: Performance: 175.703 0.137 +70: Setting the LD random seed to -1144127925 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -68788,7 +68818,7 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.NormalAngleWorks (5 ms) +70: [ OK ] BondedInteractionsTest.NormalAngleWorks (8 ms) 70: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: @@ -68813,7 +68843,7 @@ 70: 70: 70: There were 3 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 2 MPI threads @@ -68829,15 +68859,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 23 % of the run time was spent in domain decomposition, -70: 15 % of the run time was spent in pair search, +70: NOTE: 28 % of the run time was spent in domain decomposition, +70: 3 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.000 379.1 +70: Time: 0.008 0.002 393.6 70: (ns/day) (hour/ns) -70: Performance: 213.609 0.112 -70: Setting the LD random seed to -554271137 +70: Performance: 43.727 0.549 +70: Setting the LD random seed to 603848703 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -68846,7 +68876,7 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (5 ms) +70: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (9 ms) 70: [ RUN ] BondedInteractionsTest.NormalDihedralWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: @@ -68871,7 +68901,7 @@ 70: 70: 70: There were 3 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 2 MPI threads @@ -68888,14 +68918,14 @@ 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: 70: NOTE: 23 % of the run time was spent in domain decomposition, -70: 16 % of the run time was spent in pair search, +70: 15 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.000 380.3 +70: Time: 0.002 0.001 359.1 70: (ns/day) (hour/ns) -70: Performance: 206.136 0.116 -70: Setting the LD random seed to -541 +70: Performance: 153.262 0.157 +70: Setting the LD random seed to -2458657 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -68904,7 +68934,7 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.NormalDihedralWorks (5 ms) +70: [ OK ] BondedInteractionsTest.NormalDihedralWorks (10 ms) 70: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: @@ -68929,7 +68959,7 @@ 70: 70: 70: There were 3 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 2 MPI threads @@ -68945,15 +68975,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 24 % of the run time was spent in domain decomposition, +70: NOTE: 29 % of the run time was spent in domain decomposition, 70: 14 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.000 379.3 +70: Time: 0.002 0.001 382.1 70: (ns/day) (hour/ns) -70: Performance: 237.631 0.101 -70: Setting the LD random seed to -611327377 +70: Performance: 159.012 0.151 +70: Setting the LD random seed to -1661445761 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -68962,8 +68992,8 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (5 ms) -70: [----------] 6 tests from BondedInteractionsTest (33 ms total) +70: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (10 ms) +70: [----------] 6 tests from BondedInteractionsTest (58 ms total) 70: 70: [----------] 2 tests from BoxDeformationTest 70: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin @@ -68985,7 +69015,7 @@ 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: 70: There were 3 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 2 MPI threads @@ -68999,27 +69029,27 @@ 70: starting mdrun 'Argon' 70: 0 steps, 0.0 ps. 70: -70: NOTE: 28 % of the run time was spent in domain decomposition, -70: 20 % of the run time was spent in pair search, +70: NOTE: 12 % of the run time was spent in domain decomposition, +70: 12 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.000 330.9 +70: Time: 0.002 0.001 244.5 70: (ns/day) (hour/ns) -70: Performance: 510.765 0.047 +70: Performance: 169.459 0.142 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -134218506 +70: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1039138807 70: 70: Generated 1 of the 1 non-bonded parameter combinations 70: 70: Excluding 1 bonded neighbours molecule type 'Argon' 70: -70: Setting gen_seed to -939526339 +70: Setting gen_seed to -77680998 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (5 ms) +70: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (14 ms) 70: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: @@ -69035,7 +69065,7 @@ 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: 70: There were 2 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 2 MPI threads @@ -69048,7 +69078,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 20 steps, 0.0 ps. -70: Setting the LD random seed to -537940723 +70: Setting the LD random seed to -135791266 70: 70: Generated 330891 of the 330891 non-bonded parameter combinations 70: @@ -69071,18 +69101,18 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 1.1%. -70: The balanceable part of the MD step is 48%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 0.5%. +70: Average load imbalance: 2.1%. +70: The balanceable part of the MD step is 45%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 1.0%. 70: 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.073 0.018 398.6 +70: Time: 0.130 0.033 391.1 70: (ns/day) (hour/ns) -70: Performance: 198.328 0.121 +70: Performance: 109.356 0.219 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (254 ms) -70: [----------] 2 tests from BoxDeformationTest (260 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (482 ms) +70: [----------] 2 tests from BoxDeformationTest (497 ms total) 70: 70: [----------] 1 test from PositionRestraintCommTest 70: [ RUN ] PositionRestraintCommTest.PositionRestraintsTwoCOMs @@ -69118,7 +69148,7 @@ 70: There were 4 NOTEs 70: 70: There was 1 WARNING -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 10 to 20, rlist from 0.965 to 1.066 70: @@ -69132,7 +69162,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Channel_coco in octane membrane' 70: 10 steps, 0.0 ps. -70: Setting the LD random seed to 2143112543 +70: Setting the LD random seed to 1592713083 70: 70: Generated 330891 of the 330891 non-bonded parameter combinations 70: @@ -69171,16 +69201,16 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 22 % of the run time was spent communicating energies, +70: NOTE: 26 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.287 0.072 399.4 +70: Time: 0.480 0.120 399.5 70: (ns/day) (hour/ns) -70: Performance: 26.430 0.908 +70: Performance: 15.812 1.518 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (372 ms) -70: [----------] 1 test from PositionRestraintCommTest (372 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (664 ms) +70: [----------] 1 test from PositionRestraintCommTest (664 ms total) 70: 70: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 70: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 @@ -69206,7 +69236,7 @@ 70: 70: 70: There were 3 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 2 MPI threads @@ -69219,7 +69249,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'UNNAMED in water' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to 653127349 +70: Setting the LD random seed to -391120601 70: 70: Generated 2211 of the 2211 non-bonded parameter combinations 70: @@ -69241,13 +69271,13 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 40 % of the run time was spent communicating energies, +70: NOTE: 42 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.032 0.008 395.4 +70: Time: 0.114 0.029 397.4 70: (ns/day) (hour/ns) -70: Performance: 53.286 0.450 +70: Performance: 15.102 1.589 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 70: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -69270,7 +69300,7 @@ 70: 70: 70: There were 3 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 2 MPI threads @@ -69283,7 +69313,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'UNNAMED in water' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to -402688065 +70: Setting the LD random seed to -671244428 70: 70: Generated 2211 of the 2211 non-bonded parameter combinations 70: @@ -69305,13 +69335,13 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 41 % of the run time was spent communicating energies, +70: NOTE: 43 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.026 0.007 393.7 +70: Time: 0.102 0.026 391.5 70: (ns/day) (hour/ns) -70: Performance: 65.063 0.369 +70: Performance: 16.649 1.442 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (single precision) @@ -69319,7 +69349,7 @@ 70: 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (356 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (480 ms) 70: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: @@ -69343,7 +69373,7 @@ 70: 70: 70: There were 3 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 2 MPI threads @@ -69356,7 +69386,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'UNNAMED in water' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to 904784893 +70: Setting the LD random seed to -62984193 70: 70: Generated 2211 of the 2211 non-bonded parameter combinations 70: @@ -69378,13 +69408,13 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 39 % of the run time was spent communicating energies, +70: NOTE: 40 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.026 0.007 394.2 +70: Time: 0.052 0.013 396.2 70: (ns/day) (hour/ns) -70: Performance: 65.182 0.368 +70: Performance: 32.634 0.735 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 70: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -69407,7 +69437,7 @@ 70: 70: 70: There were 3 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. 70: Can not increase nstlist because an NVE ensemble is used @@ -69422,7 +69452,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'UNNAMED in water' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to 771618559 +70: Setting the LD random seed to -306356486 70: 70: Generated 2211 of the 2211 non-bonded parameter combinations 70: @@ -69444,21 +69474,21 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 41 % of the run time was spent communicating energies, +70: NOTE: 43 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.027 0.007 396.3 +70: Time: 0.059 0.015 396.8 70: (ns/day) (hour/ns) -70: Performance: 63.749 0.376 +70: Performance: 28.932 0.830 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 70: 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (43 ms) -70: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (399 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (85 ms) +70: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (565 ms total) 70: 70: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 70: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 @@ -69477,7 +69507,7 @@ 70: 2 3 5 1.112 nm 1.000 nm 70: 70: There was 1 NOTE -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 2 MPI threads @@ -69490,7 +69520,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to -83954229 +70: Setting the LD random seed to -876611649 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -69510,9 +69540,9 @@ 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.042 0.010 397.7 +70: Time: 0.081 0.020 397.4 70: (ns/day) (hour/ns) -70: Performance: 41.255 0.582 +70: Performance: 21.191 1.133 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 70: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -69528,7 +69558,7 @@ 70: 2 3 5 1.112 nm 1.000 nm 70: 70: There was 1 NOTE -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. 70: Can not increase nstlist because an NVE ensemble is used @@ -69543,7 +69573,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to -2097675 +70: Setting the LD random seed to -436211750 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -69559,21 +69589,21 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 48 % of the run time was spent communicating energies, +70: NOTE: 49 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.035 0.009 397.0 +70: Time: 0.113 0.028 397.9 70: (ns/day) (hour/ns) -70: Performance: 48.340 0.496 +70: Performance: 15.271 1.572 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 70: 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (30 ms) -70: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (30 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (72 ms) +70: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (72 ms total) 70: 70: [----------] 12 tests from FreezeWorks/FreezeGroupTest 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 @@ -69617,7 +69647,7 @@ 70: There were 5 NOTEs 70: 70: There was 1 WARNING -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 2 MPI threads @@ -69655,21 +69685,27 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 1.2%. -70: The balanceable part of the MD step is 46%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 0.5%. +70: Average load imbalance: 19.1%. +70: The balanceable part of the MD step is 30%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 5.7%. 70: +70: NOTE: 5.7 % of the available CPU time was lost due to load imbalance +70: in the domain decomposition. +70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) +70: You can also consider manually changing the decomposition (option -dd); +70: e.g. by using fewer domains along the box dimension in which there is +70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 44 % of the run time was spent communicating energies, +70: NOTE: 46 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.028 0.007 396.7 +70: Time: 0.070 0.018 397.0 70: (ns/day) (hour/ns) -70: Performance: 111.816 0.215 +70: Performance: 44.245 0.542 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (17 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (45 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: @@ -69710,7 +69746,7 @@ 70: There were 5 NOTEs 70: 70: There was 1 WARNING -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 2 MPI threads @@ -69748,27 +69784,21 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 13.7%. -70: The balanceable part of the MD step is 46%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 6.3%. +70: Average load imbalance: 19.1%. +70: The balanceable part of the MD step is 23%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 4.3%. 70: -70: NOTE: 6.3 % of the available CPU time was lost due to load imbalance -70: in the domain decomposition. -70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) -70: You can also consider manually changing the decomposition (option -dd); -70: e.g. by using fewer domains along the box dimension in which there is -70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 42 % of the run time was spent communicating energies, +70: NOTE: 46 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.027 0.007 397.1 +70: Time: 0.075 0.019 397.8 70: (ns/day) (hour/ns) -70: Performance: 114.174 0.210 +70: Performance: 41.123 0.584 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (16 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (45 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: @@ -69810,7 +69840,7 @@ 70: There were 5 NOTEs 70: 70: There was 1 WARNING -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 2 MPI threads @@ -69848,27 +69878,21 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 18.5%. -70: The balanceable part of the MD step is 46%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 8.5%. +70: Average load imbalance: 15.4%. +70: The balanceable part of the MD step is 26%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 4.0%. 70: -70: NOTE: 8.5 % of the available CPU time was lost due to load imbalance -70: in the domain decomposition. -70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) -70: You can also consider manually changing the decomposition (option -dd); -70: e.g. by using fewer domains along the box dimension in which there is -70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 41 % of the run time was spent communicating energies, +70: NOTE: 47 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.025 0.006 397.0 +70: Time: 0.108 0.027 398.1 70: (ns/day) (hour/ns) -70: Performance: 123.882 0.194 +70: Performance: 28.671 0.837 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (15 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (50 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: @@ -69910,7 +69934,7 @@ 70: There were 5 NOTEs 70: 70: There was 1 WARNING -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 2 MPI threads @@ -69948,27 +69972,27 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 11.7%. -70: The balanceable part of the MD step is 48%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 5.7%. +70: Average load imbalance: 13.5%. +70: The balanceable part of the MD step is 47%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 6.3%. 70: -70: NOTE: 5.7 % of the available CPU time was lost due to load imbalance +70: NOTE: 6.3 % of the available CPU time was lost due to load imbalance 70: in the domain decomposition. 70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) 70: You can also consider manually changing the decomposition (option -dd); 70: e.g. by using fewer domains along the box dimension in which there is 70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 42 % of the run time was spent communicating energies, +70: NOTE: 48 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.027 0.007 396.3 +70: Time: 0.177 0.044 398.9 70: (ns/day) (hour/ns) -70: Performance: 113.502 0.211 +70: Performance: 17.540 1.368 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (16 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (68 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: @@ -70009,7 +70033,7 @@ 70: There were 5 NOTEs 70: 70: There was 1 WARNING -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 2 MPI threads @@ -70047,27 +70071,21 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 10.2%. -70: The balanceable part of the MD step is 51%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 5.2%. +70: Average load imbalance: 13.5%. +70: The balanceable part of the MD step is 20%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 2.7%. 70: -70: NOTE: 5.2 % of the available CPU time was lost due to load imbalance -70: in the domain decomposition. -70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) -70: You can also consider manually changing the decomposition (option -dd); -70: e.g. by using fewer domains along the box dimension in which there is -70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 43 % of the run time was spent communicating energies, +70: NOTE: 48 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.033 0.008 397.7 +70: Time: 0.113 0.028 398.6 70: (ns/day) (hour/ns) -70: Performance: 92.809 0.259 +70: Performance: 27.324 0.878 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (18 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (51 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 70: ./src/programs/mdrun/tests/freezegroups.cpp:209: Skipped 70: Parrinello-Rahman is not implemented in md-vv. @@ -70107,7 +70125,7 @@ 70: There were 4 NOTEs 70: 70: There was 1 WARNING -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 70: @@ -70147,12 +70165,12 @@ 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.033 0.008 397.7 +70: Time: 0.059 0.015 397.6 70: (ns/day) (hour/ns) -70: Performance: 93.165 0.258 +70: Performance: 52.027 0.461 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (20 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (55 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: @@ -70188,7 +70206,7 @@ 70: There were 4 NOTEs 70: 70: There was 1 WARNING -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 70: @@ -70224,16 +70242,16 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 43 % of the run time was spent communicating energies, +70: NOTE: 47 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.028 0.007 397.2 +70: Time: 0.083 0.021 398.7 70: (ns/day) (hour/ns) -70: Performance: 111.823 0.215 +70: Performance: 37.256 0.644 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (19 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (61 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: @@ -70269,7 +70287,7 @@ 70: There were 4 NOTEs 70: 70: There was 1 WARNING -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 70: @@ -70305,16 +70323,16 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 43 % of the run time was spent communicating energies, +70: NOTE: 46 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.031 0.008 397.3 +70: Time: 0.072 0.018 398.1 70: (ns/day) (hour/ns) -70: Performance: 100.155 0.240 +70: Performance: 43.254 0.555 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (22 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (60 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: @@ -70350,7 +70368,7 @@ 70: There were 4 NOTEs 70: 70: There was 1 WARNING -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 70: @@ -70384,16 +70402,16 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 49 % of the run time was spent communicating energies, +70: NOTE: 47 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.186 0.046 399.4 +70: Time: 0.082 0.021 397.9 70: (ns/day) (hour/ns) -70: Performance: 16.738 1.434 +70: Performance: 37.897 0.633 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (75 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (164 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: @@ -70429,7 +70447,7 @@ 70: There were 4 NOTEs 70: 70: There was 1 WARNING -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 70: @@ -70463,16 +70481,16 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 45 % of the run time was spent communicating energies, +70: NOTE: 46 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.028 0.007 396.5 +70: Time: 0.052 0.013 397.0 70: (ns/day) (hour/ns) -70: Performance: 109.461 0.219 +70: Performance: 59.245 0.405 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (35 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (157 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: @@ -70508,7 +70526,7 @@ 70: There were 4 NOTEs 70: 70: There was 1 WARNING -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 70: @@ -70546,13 +70564,13 @@ 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.030 0.008 396.5 +70: Time: 0.062 0.016 397.5 70: (ns/day) (hour/ns) -70: Performance: 102.087 0.235 +70: Performance: 49.882 0.481 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (36 ms) -70: [----------] 12 tests from FreezeWorks/FreezeGroupTest (294 ms total) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (183 ms) +70: [----------] 12 tests from FreezeWorks/FreezeGroupTest (946 ms total) 70: 70: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 70: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -70580,7 +70598,7 @@ 70: Net Acceleration in Z direction, will not be corrected 70: 70: There were 3 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 2 MPI threads @@ -70599,7 +70617,7 @@ 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: -70: Setting gen_seed to 1877999102 +70: Setting gen_seed to 191887581 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: @@ -70610,20 +70628,20 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 11.3%. -70: The balanceable part of the MD step is 41%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 4.6%. +70: Average load imbalance: 3.4%. +70: The balanceable part of the MD step is 40%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 1.4%. 70: 70: 70: NOTE: 48 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.052 0.013 397.9 +70: Time: 0.106 0.027 398.3 70: (ns/day) (hour/ns) -70: Performance: 118.363 0.203 +70: Performance: 58.184 0.412 70: -70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (18 ms) +70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (42 ms) 70: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: @@ -70648,7 +70666,7 @@ 70: Net Acceleration in Z direction, will not be corrected 70: 70: There were 3 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because verlet-buffer-tolerance is not set or used 70: Using 2 MPI threads @@ -70667,7 +70685,7 @@ 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: -70: Setting gen_seed to -1175454221 +70: Setting gen_seed to -8737 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: @@ -70678,20 +70696,20 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 11.5%. +70: Average load imbalance: 4.1%. 70: The balanceable part of the MD step is 42%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 4.8%. +70: Part of the total run time spent waiting due to load imbalance: 1.7%. 70: 70: -70: NOTE: 45 % of the run time was spent communicating energies, +70: NOTE: 47 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.027 0.007 396.7 +70: Time: 0.104 0.027 388.6 70: (ns/day) (hour/ns) -70: Performance: 229.263 0.105 +70: Performance: 58.301 0.412 70: -70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (11 ms) +70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (39 ms) 70: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: @@ -70717,7 +70735,7 @@ 70: Net Acceleration in Z direction, will not be corrected 70: 70: There were 3 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 2 MPI threads @@ -70736,7 +70754,7 @@ 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: -70: Setting gen_seed to 1945042359 +70: Setting gen_seed to 1924885229 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: @@ -70747,20 +70765,20 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 0.2%. -70: The balanceable part of the MD step is 51%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 0.1%. +70: Average load imbalance: 2.0%. +70: The balanceable part of the MD step is 40%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 0.8%. 70: 70: -70: NOTE: 45 % of the run time was spent communicating energies, +70: NOTE: 47 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.028 0.007 396.6 +70: Time: 0.069 0.017 397.4 70: (ns/day) (hour/ns) -70: Performance: 216.584 0.111 +70: Performance: 89.990 0.267 70: -70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (12 ms) +70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (32 ms) 70: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: @@ -70785,7 +70803,7 @@ 70: Net Acceleration in Z direction, will not be corrected 70: 70: There were 3 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because verlet-buffer-tolerance is not set or used 70: Using 2 MPI threads @@ -70804,7 +70822,7 @@ 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: -70: Setting gen_seed to -1686117909 +70: Setting gen_seed to -72598529 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: @@ -70815,28 +70833,28 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 1.0%. -70: The balanceable part of the MD step is 52%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 0.5%. +70: Average load imbalance: 0.6%. +70: The balanceable part of the MD step is 35%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 0.2%. 70: 70: -70: NOTE: 45 % of the run time was spent communicating energies, +70: NOTE: 46 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.031 0.008 397.3 +70: Time: 0.302 0.079 380.0 70: (ns/day) (hour/ns) -70: Performance: 198.228 0.121 +70: Performance: 19.600 1.224 70: -70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (12 ms) -70: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (56 ms total) +70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (92 ms) +70: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (207 ms total) 70: 70: [----------] Global test environment tear-down -70: [==========] 29 tests from 8 test suites ran. (2119 ms total) +70: [==========] 29 tests from 8 test suites ran. (4226 ms total) 70: [ PASSED ] 28 tests. 70: [ SKIPPED ] 1 test, listed below: 70: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -70/92 Test #70: MdrunTestsTwoRanks ........................ Passed 2.13 sec +70/92 Test #70: MdrunTestsTwoRanks ........................ Passed 4.25 sec test 71 Start 71: MdrunSingleRankAlgorithmsTests @@ -70863,7 +70881,7 @@ 71: 71: 71: There were 2 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DispersionCorrectionTest_DispersionCorrectionCanRun.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Changing nstlist from 10 to 40, rlist from 1.023 to 1.158 71: @@ -70879,7 +70897,7 @@ 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'Alanine dipeptide in vacuo' 71: 200 steps, 0.4 ps. -71: Setting the LD random seed to -536883369 +71: Setting the LD random seed to -571506689 71: 71: Generated 2145 of the 2145 non-bonded parameter combinations 71: @@ -70914,11 +70932,11 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.553 0.277 199.9 +71: Time: 0.061 0.031 199.5 71: (ns/day) (hour/ns) -71: Performance: 125.548 0.191 -71: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (301 ms) -71: [----------] 1 test from DispersionCorrectionTest (301 ms total) +71: Performance: 1129.967 0.021 +71: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (142 ms) +71: [----------] 1 test from DispersionCorrectionTest (142 ms total) 71: 71: [----------] 1 test from OriresTest 71: [ RUN ] OriresTest.OriresCanRun @@ -70932,7 +70950,7 @@ 71: 71: 71: There was 1 NOTE -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/OriresTest_OriresCanRun.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Orientation restraints only supports a single rank. Choosing to use only a single thread-MPI rank. 71: Changing nstlist from 10 to 25, rlist from 1.07 to 1.203 @@ -70948,7 +70966,7 @@ 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'GUANINE NUCLEOTIDE-BINDING PROTEIN G(T), ALPHA-1' 71: 10 steps, 0.0 ps. -71: Setting the LD random seed to -1095499789 +71: Setting the LD random seed to -27361537 71: 71: Generated 2145 of the 2145 non-bonded parameter combinations 71: @@ -70977,11 +70995,11 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.017 0.009 198.6 +71: Time: 0.035 0.018 199.0 71: (ns/day) (hour/ns) -71: Performance: 221.552 0.108 -71: [ OK ] OriresTest.OriresCanRun (304 ms) -71: [----------] 1 test from OriresTest (304 ms total) +71: Performance: 107.364 0.224 +71: [ OK ] OriresTest.OriresCanRun (1941 ms) +71: [----------] 1 test from OriresTest (1941 ms total) 71: 71: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest 71: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 @@ -71001,7 +71019,7 @@ 71: 71: 71: There were 2 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI thread @@ -71014,7 +71032,7 @@ 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'Dipoles' 71: 20 steps, 0.1 ps. -71: Setting the LD random seed to -940972174 +71: Setting the LD random seed to 2147258367 71: 71: Generated 1 of the 1 non-bonded parameter combinations 71: @@ -71035,13 +71053,13 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.029 0.015 198.9 +71: Time: 0.296 0.148 199.9 71: (ns/day) (hour/ns) -71: Performance: 309.648 0.078 +71: Performance: 30.641 0.783 71: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_0.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 trr version: GMX_trn_file (single precision) 71: -71: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (608 ms) +71: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (771 ms) 71: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/1 71: Test system 'epsilon-surface-constraint' cannot run with 1 ranks. 71: The supported numbers are > 1. @@ -71073,7 +71091,7 @@ 71: 71: 71: There were 4 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI thread @@ -71086,7 +71104,7 @@ 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'Dipoles' 71: 20 steps, 0.1 ps. -71: Setting the LD random seed to -363868165 +71: Setting the LD random seed to -1384364421 71: 71: Generated 1 of the 1 non-bonded parameter combinations 71: @@ -71105,18 +71123,18 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.019 0.010 198.7 +71: Time: 1.401 0.701 200.0 71: (ns/day) (hour/ns) -71: Performance: 474.637 0.051 +71: Performance: 6.473 3.708 71: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 -71: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (217 ms) -71: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (825 ms total) +71: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (924 ms) +71: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (1695 ms total) 71: 71: [----------] Global test environment tear-down -71: [==========] 5 tests from 3 test suites ran. (1545 ms total) +71: [==========] 5 tests from 3 test suites ran. (3940 ms total) 71: [ PASSED ] 5 tests. -71/92 Test #71: MdrunSingleRankAlgorithmsTests ............ Passed 1.56 sec +71/92 Test #71: MdrunSingleRankAlgorithmsTests ............ Passed 3.96 sec test 72 Start 72: Minimize1RankTests @@ -71156,7 +71174,7 @@ 72: 72: 72: There were 4 NOTEs -72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +72: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Using 1 MPI thread 72: Using 2 OpenMP threads @@ -71177,9 +71195,9 @@ 72: writing lowest energy coordinates. 72: 72: Steepest Descents did not converge to Fmax < 10 in 5 steps. -72: Potential Energy = -4.7991062e+01 -72: Maximum force = 1.8629750e+02 on atom 13 -72: Norm of force = 8.7721970e+01 +72: Potential Energy = -4.7991047e+01 +72: Maximum force = 1.8629713e+02 on atom 13 +72: Norm of force = 8.7721867e+01 72: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as single precision energy file 72: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Generated 330891 of the 330891 non-bonded parameter combinations 72: @@ -71188,7 +71206,7 @@ 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (231 ms) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (485 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -71219,7 +71237,7 @@ 72: 72: 72: There were 4 NOTEs -72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +72: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Using 1 MPI thread 72: Using 2 OpenMP threads @@ -71233,7 +71251,7 @@ 72: Polak-Ribiere Conjugate Gradients: 72: Tolerance (Fmax) = 1.00000e+01 72: Number of steps = 4 -72: F-max = 3.02330e+02 on atom 3 +72: F-max = 3.02331e+02 on atom 3 72: F-Norm = 1.18024e+02 72: 72: @@ -71243,9 +71261,9 @@ 72: writing lowest energy coordinates. 72: 72: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -72: Potential Energy = -5.5862370e+01 -72: Maximum force = 4.2727301e+02 on atom 13 -72: Norm of force = 1.8452934e+02 +72: Potential Energy = -5.5862484e+01 +72: Maximum force = 4.2726132e+02 on atom 13 +72: Norm of force = 1.8452547e+02 72: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as single precision energy file 72: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 330891 of the 330891 non-bonded parameter combinations 72: @@ -71254,7 +71272,7 @@ 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (225 ms) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (440 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -71286,7 +71304,7 @@ 72: 72: 72: There were 4 NOTEs -72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +72: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Using 1 MPI thread 72: Using 2 OpenMP threads @@ -71307,9 +71325,9 @@ 72: writing lowest energy coordinates. 72: 72: Steepest Descents did not converge to Fmax < 10 in 5 steps. -72: Potential Energy = 3.1937723e+02 -72: Maximum force = 9.9988623e+03 on atom 9 -72: Norm of force = 4.6166987e+03 +72: Potential Energy = 3.1937714e+02 +72: Maximum force = 9.9988643e+03 on atom 9 +72: Norm of force = 4.6166996e+03 72: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_minimize.edr as single precision energy file 72: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Generated 20503 of the 20503 non-bonded parameter combinations 72: @@ -71320,7 +71338,7 @@ 72: turning H bonds into constraints... 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (53 ms) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (161 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -71356,7 +71374,7 @@ 72: 72: 72: There were 5 NOTEs -72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +72: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Using 1 MPI thread 72: Using 2 OpenMP threads @@ -71380,9 +71398,9 @@ 72: writing lowest energy coordinates. 72: 72: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -72: Potential Energy = 1.5174393e+02 -72: Maximum force = 7.4208867e+03 on atom 9 -72: Norm of force = 3.5693011e+03 +72: Potential Energy = 1.5174438e+02 +72: Maximum force = 7.4208896e+03 on atom 9 +72: Norm of force = 3.5693002e+03 72: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as single precision energy file 72: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 20503 of the 20503 non-bonded parameter combinations 72: @@ -71393,7 +71411,7 @@ 72: turning H bonds into constraints... 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (53 ms) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (401 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -71431,7 +71449,7 @@ 72: 72: 72: There were 5 NOTEs -72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +72: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Update groups can not be used for this system because an incompatible virtual site type is used 72: @@ -71454,9 +71472,9 @@ 72: writing lowest energy coordinates. 72: 72: Steepest Descents did not converge to Fmax < 10 in 5 steps. -72: Potential Energy = -1.5698462e+02 -72: Maximum force = 4.5704999e+02 on atom 17 -72: Norm of force = 1.8327331e+02 +72: Potential Energy = -1.5698431e+02 +72: Maximum force = 4.5699893e+02 on atom 17 +72: Norm of force = 1.8327249e+02 72: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file 72: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 3.000 Last energy frame read 2 time 3.000 Generated 2145 of the 2145 non-bonded parameter combinations 72: @@ -71475,7 +71493,7 @@ 72: Converted 15 Constraints with virtual sites to connections, 7 left 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (8 ms) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (98 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -71517,7 +71535,7 @@ 72: 72: 72: There were 6 NOTEs -72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +72: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Update groups can not be used for this system because an incompatible virtual site type is used 72: @@ -71533,8 +71551,8 @@ 72: Polak-Ribiere Conjugate Gradients: 72: Tolerance (Fmax) = 1.00000e+01 72: Number of steps = 4 -72: F-max = 1.06799e+03 on atom 28 -72: F-Norm = 4.26916e+02 +72: F-max = 1.06802e+03 on atom 28 +72: F-Norm = 4.26923e+02 72: 72: 72: Energy minimization reached the maximum number of steps before the forces @@ -71543,9 +71561,9 @@ 72: writing lowest energy coordinates. 72: 72: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -72: Potential Energy = -1.6941089e+02 -72: Maximum force = 2.1831544e+02 on atom 17 -72: Norm of force = 7.9209568e+01 +72: Potential Energy = -1.6941077e+02 +72: Maximum force = 2.1832913e+02 on atom 17 +72: Norm of force = 7.9207931e+01 72: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as single precision energy file 72: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 2145 of the 2145 non-bonded parameter combinations 72: @@ -71564,8 +71582,8 @@ 72: Converted 15 Constraints with virtual sites to connections, 7 left 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (8 ms) -72: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (581 ms total) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (14 ms) +72: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (1602 ms total) 72: 72: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -71591,7 +71609,7 @@ 72: 72: 72: There were 3 NOTEs -72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +72: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Using 1 MPI thread 72: Using 2 OpenMP threads @@ -71618,7 +71636,7 @@ 72: Excluding 1 bonded neighbours molecule type 'Argon' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (4 ms) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (27 ms) 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -71642,7 +71660,7 @@ 72: 72: 72: There were 3 NOTEs -72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +72: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Using 1 MPI thread 72: Using 2 OpenMP threads @@ -71672,7 +71690,7 @@ 72: Excluding 1 bonded neighbours molecule type 'Argon' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (3 ms) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (5 ms) 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -71702,7 +71720,7 @@ 72: There were 3 NOTEs 72: 72: There was 1 WARNING -72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +72: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: L-BFGS minimization only supports a single rank. Choosing to use only a single thread-MPI rank. 72: @@ -71736,7 +71754,7 @@ 72: Excluding 1 bonded neighbours molecule type 'Argon' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (3 ms) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (5 ms) 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -71768,7 +71786,7 @@ 72: 72: 72: There were 4 NOTEs -72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +72: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Using 1 MPI thread 72: Using 2 OpenMP threads @@ -71800,7 +71818,7 @@ 72: Excluding 3 bonded neighbours molecule type 'Glycine' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (51 ms) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (309 ms) 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -71832,7 +71850,7 @@ 72: 72: 72: There were 4 NOTEs -72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +72: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Using 1 MPI thread 72: Using 2 OpenMP threads @@ -71867,7 +71885,7 @@ 72: Excluding 3 bonded neighbours molecule type 'Glycine' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (50 ms) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (303 ms) 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -71905,7 +71923,7 @@ 72: There were 4 NOTEs 72: 72: There was 1 WARNING -72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +72: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: L-BFGS minimization only supports a single rank. Choosing to use only a single thread-MPI rank. 72: @@ -71952,13 +71970,13 @@ 72: Excluding 3 bonded neighbours molecule type 'Glycine' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (51 ms) -72: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (166 ms total) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (229 ms) +72: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (879 ms total) 72: 72: [----------] Global test environment tear-down -72: [==========] 12 tests from 2 test suites ran. (800 ms total) +72: [==========] 12 tests from 2 test suites ran. (2574 ms total) 72: [ PASSED ] 12 tests. -72/92 Test #72: Minimize1RankTests ........................ Passed 0.81 sec +72/92 Test #72: Minimize1RankTests ........................ Passed 2.59 sec test 73 Start 73: Minimize2RankTests @@ -71998,7 +72016,7 @@ 73: 73: 73: There were 4 NOTEs -73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +73: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 73: Using 2 MPI threads 73: Using 2 OpenMP threads per tMPI thread @@ -72019,9 +72037,9 @@ 73: writing lowest energy coordinates. 73: 73: Steepest Descents did not converge to Fmax < 10 in 5 steps. -73: Potential Energy = -4.7990963e+01 -73: Maximum force = 1.8629601e+02 on atom 13 -73: Norm of force = 8.7721907e+01 +73: Potential Energy = -4.7991032e+01 +73: Maximum force = 1.8629765e+02 on atom 13 +73: Norm of force = 8.7722064e+01 73: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as single precision energy file 73: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Generated 330891 of the 330891 non-bonded parameter combinations 73: @@ -72030,7 +72048,7 @@ 73: Excluding 2 bonded neighbours molecule type 'SOL' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (233 ms) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (437 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -72061,7 +72079,7 @@ 73: 73: 73: There were 4 NOTEs -73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +73: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 73: Using 2 MPI threads 73: Using 2 OpenMP threads per tMPI thread @@ -72085,9 +72103,9 @@ 73: writing lowest energy coordinates. 73: 73: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -73: Potential Energy = -5.5862366e+01 -73: Maximum force = 4.2726111e+02 on atom 13 -73: Norm of force = 1.8452509e+02 +73: Potential Energy = -5.5862144e+01 +73: Maximum force = 4.2727667e+02 on atom 13 +73: Norm of force = 1.8453053e+02 73: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as single precision energy file 73: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 330891 of the 330891 non-bonded parameter combinations 73: @@ -72096,7 +72114,7 @@ 73: Excluding 2 bonded neighbours molecule type 'SOL' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (227 ms) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (419 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -72128,7 +72146,7 @@ 73: 73: 73: There were 4 NOTEs -73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +73: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 73: Using 2 MPI threads 73: Using 2 OpenMP threads per tMPI thread @@ -72149,8 +72167,8 @@ 73: writing lowest energy coordinates. 73: 73: Steepest Descents did not converge to Fmax < 10 in 5 steps. -73: Potential Energy = 3.1937720e+02 -73: Maximum force = 9.9988643e+03 on atom 9 +73: Potential Energy = 3.1937708e+02 +73: Maximum force = 9.9988633e+03 on atom 9 73: Norm of force = 4.6166993e+03 73: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_minimize.edr as single precision energy file 73: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Generated 20503 of the 20503 non-bonded parameter combinations @@ -72162,7 +72180,7 @@ 73: turning H bonds into constraints... 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (55 ms) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (98 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -72198,7 +72216,7 @@ 73: 73: 73: There were 5 NOTEs -73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +73: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 73: Using 2 MPI threads 73: Using 2 OpenMP threads per tMPI thread @@ -72222,9 +72240,9 @@ 73: writing lowest energy coordinates. 73: 73: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -73: Potential Energy = 1.5174432e+02 -73: Maximum force = 7.4208867e+03 on atom 9 -73: Norm of force = 3.5692995e+03 +73: Potential Energy = 1.5174426e+02 +73: Maximum force = 7.4208862e+03 on atom 9 +73: Norm of force = 3.5692992e+03 73: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as single precision energy file 73: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 20503 of the 20503 non-bonded parameter combinations 73: @@ -72235,7 +72253,7 @@ 73: turning H bonds into constraints... 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (55 ms) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (95 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -72273,7 +72291,7 @@ 73: 73: 73: There were 5 NOTEs -73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +73: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 73: Update groups can not be used for this system because an incompatible virtual site type is used 73: @@ -72296,9 +72314,9 @@ 73: writing lowest energy coordinates. 73: 73: Steepest Descents did not converge to Fmax < 10 in 5 steps. -73: Potential Energy = -1.5698450e+02 -73: Maximum force = 4.5703549e+02 on atom 17 -73: Norm of force = 1.8327631e+02 +73: Potential Energy = -1.5698438e+02 +73: Maximum force = 4.5699893e+02 on atom 17 +73: Norm of force = 1.8327249e+02 73: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file 73: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 3.000 Last energy frame read 2 time 3.000 Generated 2145 of the 2145 non-bonded parameter combinations 73: @@ -72317,7 +72335,7 @@ 73: Converted 15 Constraints with virtual sites to connections, 7 left 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (10 ms) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (16 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -72359,7 +72377,7 @@ 73: 73: 73: There were 6 NOTEs -73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +73: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 73: Update groups can not be used for this system because an incompatible virtual site type is used 73: @@ -72375,8 +72393,8 @@ 73: Polak-Ribiere Conjugate Gradients: 73: Tolerance (Fmax) = 1.00000e+01 73: Number of steps = 4 -73: F-max = 1.06799e+03 on atom 28 -73: F-Norm = 4.26916e+02 +73: F-max = 1.06802e+03 on atom 28 +73: F-Norm = 4.26923e+02 73: 73: 73: Energy minimization reached the maximum number of steps before the forces @@ -72385,9 +72403,9 @@ 73: writing lowest energy coordinates. 73: 73: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -73: Potential Energy = -1.6941107e+02 -73: Maximum force = 2.1831662e+02 on atom 17 -73: Norm of force = 7.9213110e+01 +73: Potential Energy = -1.6941064e+02 +73: Maximum force = 2.1828076e+02 on atom 17 +73: Norm of force = 7.9205800e+01 73: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as single precision energy file 73: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 2145 of the 2145 non-bonded parameter combinations 73: @@ -72406,8 +72424,8 @@ 73: Converted 15 Constraints with virtual sites to connections, 7 left 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (11 ms) -73: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (594 ms total) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (19 ms) +73: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (1087 ms total) 73: 73: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -72433,7 +72451,7 @@ 73: 73: 73: There were 3 NOTEs -73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +73: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 73: Using 2 MPI threads 73: Using 2 OpenMP threads per tMPI thread @@ -72460,7 +72478,7 @@ 73: Excluding 1 bonded neighbours molecule type 'Argon' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (6 ms) +73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (22 ms) 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -72484,7 +72502,7 @@ 73: 73: 73: There were 3 NOTEs -73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +73: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 73: Using 2 MPI threads 73: Using 2 OpenMP threads per tMPI thread @@ -72514,7 +72532,7 @@ 73: Excluding 1 bonded neighbours molecule type 'Argon' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (5 ms) +73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (9 ms) 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -72549,7 +72567,7 @@ 73: Excluding 1 bonded neighbours molecule type 'Argon' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (2 ms) +73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (4 ms) 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -72581,7 +72599,7 @@ 73: 73: 73: There were 4 NOTEs -73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +73: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 73: Using 2 MPI threads 73: Using 2 OpenMP threads per tMPI thread @@ -72613,7 +72631,7 @@ 73: Excluding 3 bonded neighbours molecule type 'Glycine' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (54 ms) +73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (94 ms) 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -72645,7 +72663,7 @@ 73: 73: 73: There were 4 NOTEs -73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +73: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 73: Using 2 MPI threads 73: Using 2 OpenMP threads per tMPI thread @@ -72669,7 +72687,7 @@ 73: writing lowest energy coordinates. 73: 73: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -73: Potential Energy = 1.5625764e+02 +73: Potential Energy = 1.5625761e+02 73: Maximum force = 7.5018237e+03 on atom 9 73: Norm of force = 3.6139019e+03 73: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file @@ -72680,7 +72698,7 @@ 73: Excluding 3 bonded neighbours molecule type 'Glycine' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (54 ms) +73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (92 ms) 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -72725,13 +72743,13 @@ 73: Excluding 3 bonded neighbours molecule type 'Glycine' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (49 ms) -73: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (173 ms total) +73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (84 ms) +73: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (307 ms total) 73: 73: [----------] Global test environment tear-down -73: [==========] 12 tests from 2 test suites ran. (829 ms total) +73: [==========] 12 tests from 2 test suites ran. (1495 ms total) 73: [ PASSED ] 12 tests. -73/92 Test #73: Minimize2RankTests ........................ Passed 0.84 sec +73/92 Test #73: Minimize2RankTests ........................ Passed 1.52 sec test 74 Start 74: MdrunNonIntegratorTests @@ -72752,9 +72770,9 @@ 74: 74: Coulomb LJ comb. SIMD Mcycles Mcycles/it. pairs/cycle 74: total useful -74: Ewald all geom. 4xM 10.482 10.4818 0.1136 0.0601 -74: [ OK ] NonbondedBenchTest.BasicEndToEndTest (16 ms) -74: [----------] 1 test from NonbondedBenchTest (16 ms total) +74: Ewald all geom. 4xM 15.312 15.3121 0.0777 0.0411 +74: [ OK ] NonbondedBenchTest.BasicEndToEndTest (21 ms) +74: [----------] 1 test from NonbondedBenchTest (21 ms total) 74: 74: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 @@ -72776,7 +72794,7 @@ 74: 74: 74: There were 3 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -72808,10 +72826,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.019 0.009 198.9 +74: Time: 0.032 0.016 199.2 74: (ns/day) (hour/ns) -74: Performance: 155.038 0.155 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 90.363 0.266 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -72827,18 +72845,15 @@ 74: trr version: GMX_trn_file (single precision) 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 29 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 193.1 +74: Time: 0.005 0.003 197.1 74: (ns/day) (hour/ns) -74: Performance: 2299.587 0.010 +74: Performance: 577.971 0.042 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (18 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (35 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_input.mdp]: @@ -72858,7 +72873,7 @@ 74: 74: 74: There were 3 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -72890,10 +72905,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.018 0.009 199.4 +74: Time: 0.034 0.017 199.3 74: (ns/day) (hour/ns) -74: Performance: 166.345 0.144 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 87.361 0.275 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -72908,18 +72923,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 27 % of the run time was spent in pair search, +74: NOTE: 26 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 192.6 +74: Time: 0.001 0.001 193.6 74: (ns/day) (hour/ns) -74: Performance: 2268.260 0.011 +74: Performance: 1912.634 0.013 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (16 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (31 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_input.mdp]: @@ -72934,7 +72949,7 @@ 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: 74: There were 2 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.712 to 0.744 74: @@ -72965,10 +72980,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.014 0.007 198.8 +74: Time: 0.114 0.057 199.7 74: (ns/day) (hour/ns) -74: Performance: 204.691 0.117 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 25.764 0.932 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.712 to 0.744 74: @@ -72984,18 +72999,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 29 % of the run time was spent in pair search, +74: NOTE: 28 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 192.8 +74: Time: 0.001 0.001 194.8 74: (ns/day) (hour/ns) -74: Performance: 2139.838 0.011 +74: Performance: 2017.221 0.012 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (15 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (71 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_input.mdp]: @@ -73010,7 +73025,7 @@ 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: 74: There were 2 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 74: @@ -73043,10 +73058,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.013 0.006 198.7 +74: Time: 0.026 0.013 198.8 74: (ns/day) (hour/ns) -74: Performance: 226.884 0.106 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 113.881 0.211 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 74: @@ -73062,18 +73077,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 29 % of the run time was spent in pair search, +74: NOTE: 28 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 193.6 +74: Time: 0.001 0.001 194.8 74: (ns/day) (hour/ns) -74: Performance: 2277.484 0.011 +74: Performance: 2545.700 0.009 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (13 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (26 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_input.mdp]: @@ -73100,7 +73115,7 @@ 74: 74: 74: There were 4 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -73134,10 +73149,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.014 0.007 198.2 +74: Time: 0.036 0.018 199.2 74: (ns/day) (hour/ns) -74: Performance: 213.828 0.112 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 80.785 0.297 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -73152,18 +73167,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 27 % of the run time was spent in pair search, +74: NOTE: 29 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 193.5 +74: Time: 0.001 0.001 195.1 74: (ns/day) (hour/ns) -74: Performance: 2191.602 0.011 +74: Performance: 2136.869 0.011 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (248 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (451 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_input.mdp]: @@ -73190,7 +73205,7 @@ 74: 74: 74: There were 4 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -73224,10 +73239,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.020 0.010 199.4 +74: Time: 0.033 0.017 199.4 74: (ns/day) (hour/ns) -74: Performance: 144.273 0.166 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 87.919 0.273 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -73242,18 +73257,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 24 % of the run time was spent in pair search, +74: NOTE: 25 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 193.1 +74: Time: 0.001 0.001 194.5 74: (ns/day) (hour/ns) -74: Performance: 2200.212 0.011 +74: Performance: 2246.752 0.011 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (234 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (438 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_input.mdp]: @@ -73275,7 +73290,7 @@ 74: 74: 74: There were 3 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.735 to 0.831 74: @@ -73308,10 +73323,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.014 0.007 199.0 +74: Time: 0.026 0.013 199.0 74: (ns/day) (hour/ns) -74: Performance: 208.276 0.115 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 111.060 0.216 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.735 to 0.831 74: @@ -73327,18 +73342,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 30 % of the run time was spent in pair search, +74: NOTE: 32 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 193.3 +74: Time: 0.001 0.001 194.8 74: (ns/day) (hour/ns) -74: Performance: 2193.163 0.011 +74: Performance: 1939.734 0.012 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (236 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (456 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_input.mdp]: @@ -73360,7 +73375,7 @@ 74: 74: 74: There were 3 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 74: @@ -73395,10 +73410,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.015 0.007 198.5 +74: Time: 0.037 0.019 199.3 74: (ns/day) (hour/ns) -74: Performance: 199.941 0.120 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 78.551 0.306 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 74: @@ -73414,18 +73429,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 26 % of the run time was spent in pair search, +74: NOTE: 27 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 192.9 +74: Time: 0.001 0.001 194.2 74: (ns/day) (hour/ns) -74: Performance: 2172.283 0.011 +74: Performance: 2054.901 0.012 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (237 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (468 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_input.mdp]: @@ -73465,7 +73480,7 @@ 74: 74: 74: There were 6 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Update groups can not be used for this system because an incompatible virtual site type is used @@ -73511,10 +73526,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.020 0.010 198.6 +74: Time: 0.028 0.014 198.8 74: (ns/day) (hour/ns) -74: Performance: 146.884 0.163 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 103.794 0.231 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Update groups can not be used for this system because an incompatible virtual site type is used @@ -73531,18 +73546,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 26 % of the run time was spent in pair search, +74: NOTE: 25 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 194.0 +74: Time: 0.002 0.001 195.5 74: (ns/day) (hour/ns) -74: Performance: 1559.644 0.015 +74: Performance: 1493.839 0.016 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (25 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (46 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_input.mdp]: @@ -73582,7 +73597,7 @@ 74: 74: 74: There were 6 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Update groups can not be used for this system because an incompatible virtual site type is used @@ -73628,10 +73643,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.025 0.013 198.9 +74: Time: 0.044 0.022 199.2 74: (ns/day) (hour/ns) -74: Performance: 116.605 0.206 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 66.235 0.362 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Update groups can not be used for this system because an incompatible virtual site type is used @@ -73648,18 +73663,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 27 % of the run time was spent in pair search, +74: NOTE: 31 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 194.3 +74: Time: 0.002 0.001 195.9 74: (ns/day) (hour/ns) -74: Performance: 1455.373 0.016 +74: Performance: 1319.467 0.018 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (27 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (56 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_input.mdp]: @@ -73693,7 +73708,7 @@ 74: 74: 74: There were 5 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 80, rlist from 0.748 to 0.865 74: @@ -73738,10 +73753,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.018 0.009 199.1 +74: Time: 0.030 0.015 199.2 74: (ns/day) (hour/ns) -74: Performance: 166.202 0.144 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 98.472 0.244 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 80, rlist from 0.748 to 0.865 74: @@ -73759,18 +73774,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 27 % of the run time was spent in pair search, +74: NOTE: 24 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 194.0 +74: Time: 0.002 0.001 195.1 74: (ns/day) (hour/ns) -74: Performance: 1547.888 0.016 +74: Performance: 1267.351 0.019 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (77 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (424 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_input.mdp]: @@ -73804,7 +73819,7 @@ 74: 74: 74: There were 5 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 25, rlist from 0.729 to 0.81 74: @@ -73851,10 +73866,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.020 0.010 199.1 +74: Time: 0.040 0.020 199.3 74: (ns/day) (hour/ns) -74: Performance: 147.881 0.162 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 73.558 0.326 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 25, rlist from 0.729 to 0.81 74: @@ -73872,19 +73887,19 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 25 % of the run time was spent in pair search, +74: NOTE: 23 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 194.6 +74: Time: 0.002 0.001 195.1 74: (ns/day) (hour/ns) -74: Performance: 1518.510 0.016 +74: Performance: 1225.014 0.020 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (44 ms) -74: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (1194 ms total) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (188 ms) +74: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (2697 ms total) 74: 74: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 @@ -73914,7 +73929,7 @@ 74: 74: 74: There were 4 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -73954,10 +73969,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.031 0.016 198.1 +74: Time: 0.034 0.017 198.9 74: (ns/day) (hour/ns) -74: Performance: 92.629 0.259 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 84.874 0.283 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -73972,18 +73987,15 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 23 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 185.0 +74: Time: 0.008 0.004 194.8 74: (ns/day) (hour/ns) -74: Performance: 1261.900 0.019 +74: Performance: 348.746 0.069 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (30 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (58 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_input.mdp]: @@ -74011,7 +74023,7 @@ 74: 74: 74: There were 4 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -74051,10 +74063,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.021 0.010 198.9 +74: Time: 0.043 0.022 199.1 74: (ns/day) (hour/ns) -74: Performance: 139.899 0.172 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 67.307 0.357 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -74069,18 +74081,15 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 24 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 184.1 +74: Time: 0.009 0.005 192.4 74: (ns/day) (hour/ns) -74: Performance: 1279.990 0.019 +74: Performance: 310.139 0.077 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (24 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (56 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_input.mdp]: @@ -74108,7 +74117,7 @@ 74: 74: 74: There were 4 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -74148,10 +74157,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.017 0.009 198.7 +74: Time: 0.047 0.023 198.9 74: (ns/day) (hour/ns) -74: Performance: 170.886 0.140 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 62.751 0.382 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -74166,18 +74175,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 22 % of the run time was spent in pair search, +74: NOTE: 15 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 184.9 +74: Time: 0.004 0.002 189.5 74: (ns/day) (hour/ns) -74: Performance: 1220.645 0.020 +74: Performance: 786.995 0.030 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (22 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (62 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_input.mdp]: @@ -74205,7 +74214,7 @@ 74: 74: 74: There were 4 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -74245,10 +74254,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.018 0.009 198.8 +74: Time: 0.042 0.021 199.0 74: (ns/day) (hour/ns) -74: Performance: 157.843 0.152 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 70.106 0.342 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -74263,18 +74272,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 22 % of the run time was spent in pair search, +74: NOTE: 12 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 185.0 +74: Time: 0.003 0.002 113.0 74: (ns/day) (hour/ns) -74: Performance: 1191.835 0.020 +74: Performance: 647.053 0.037 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (23 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (52 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_input.mdp]: @@ -74302,7 +74311,7 @@ 74: 74: 74: There were 4 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -74342,10 +74351,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.021 0.010 198.8 +74: Time: 0.040 0.020 198.9 74: (ns/day) (hour/ns) -74: Performance: 142.031 0.169 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 73.338 0.327 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -74360,18 +74369,15 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 24 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 184.0 +74: Time: 0.007 0.004 192.7 74: (ns/day) (hour/ns) -74: Performance: 1281.588 0.019 +74: Performance: 386.196 0.062 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (24 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (54 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_input.mdp]: @@ -74399,7 +74405,7 @@ 74: 74: 74: There were 4 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -74439,10 +74445,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.018 0.009 198.8 +74: Time: 0.049 0.025 198.9 74: (ns/day) (hour/ns) -74: Performance: 158.696 0.151 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 59.358 0.404 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -74457,18 +74463,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 22 % of the run time was spent in pair search, +74: NOTE: 21 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 185.6 +74: Time: 0.002 0.001 185.4 74: (ns/day) (hour/ns) -74: Performance: 1179.964 0.020 +74: Performance: 1187.012 0.020 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (23 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (55 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_input.mdp]: @@ -74496,7 +74502,7 @@ 74: 74: 74: There were 4 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -74536,10 +74542,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.025 0.012 199.1 +74: Time: 0.076 0.038 199.5 74: (ns/day) (hour/ns) -74: Performance: 118.690 0.202 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 38.669 0.621 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -74554,18 +74560,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 24 % of the run time was spent in pair search, +74: NOTE: 21 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 183.3 +74: Time: 0.002 0.001 185.7 74: (ns/day) (hour/ns) -74: Performance: 1345.695 0.018 +74: Performance: 1149.579 0.021 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (27 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (69 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_input.mdp]: @@ -74593,7 +74599,7 @@ 74: 74: 74: There were 4 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -74633,10 +74639,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.072 0.036 199.7 +74: Time: 0.048 0.024 199.1 74: (ns/day) (hour/ns) -74: Performance: 40.789 0.588 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 61.480 0.390 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -74651,18 +74657,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 24 % of the run time was spent in pair search, +74: NOTE: 11 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 184.2 +74: Time: 0.005 0.003 189.6 74: (ns/day) (hour/ns) -74: Performance: 1311.881 0.018 +74: Performance: 550.446 0.044 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (49 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (59 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_input.mdp]: @@ -74690,7 +74696,7 @@ 74: 74: 74: There were 4 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -74730,10 +74736,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.020 0.010 198.8 +74: Time: 0.046 0.023 199.1 74: (ns/day) (hour/ns) -74: Performance: 149.663 0.160 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 63.056 0.381 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -74748,18 +74754,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 23 % of the run time was spent in pair search, +74: NOTE: 12 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 184.4 +74: Time: 0.005 0.003 189.6 74: (ns/day) (hour/ns) -74: Performance: 1235.826 0.019 +74: Performance: 549.170 0.044 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (23 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (57 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_input.mdp]: @@ -74787,7 +74793,7 @@ 74: 74: 74: There were 4 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -74827,10 +74833,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.020 0.010 198.9 +74: Time: 0.050 0.025 199.1 74: (ns/day) (hour/ns) -74: Performance: 142.613 0.168 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 58.965 0.407 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -74845,18 +74851,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 25 % of the run time was spent in pair search, +74: NOTE: 22 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 183.5 +74: Time: 0.002 0.001 183.2 74: (ns/day) (hour/ns) -74: Performance: 1337.805 0.018 +74: Performance: 1089.021 0.022 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (24 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (108 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_input.mdp]: @@ -74884,7 +74890,7 @@ 74: 74: 74: There were 4 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -74924,10 +74930,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.023 0.011 198.7 +74: Time: 0.068 0.034 197.0 74: (ns/day) (hour/ns) -74: Performance: 128.480 0.187 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 42.854 0.560 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -74942,18 +74948,15 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 23 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 185.2 +74: Time: 0.006 0.003 191.8 74: (ns/day) (hour/ns) -74: Performance: 1254.448 0.019 +74: Performance: 508.132 0.047 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (25 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (79 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_input.mdp]: @@ -74981,7 +74984,7 @@ 74: 74: 74: There were 4 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -75021,10 +75024,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.026 0.013 199.6 +74: Time: 0.040 0.020 199.4 74: (ns/day) (hour/ns) -74: Performance: 112.543 0.213 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 73.513 0.326 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -75039,18 +75042,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 23 % of the run time was spent in pair search, +74: NOTE: 22 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 184.5 +74: Time: 0.003 0.001 180.9 74: (ns/day) (hour/ns) -74: Performance: 1253.172 0.019 +74: Performance: 1012.756 0.024 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (26 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (50 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_input.mdp]: @@ -75078,7 +75081,7 @@ 74: 74: 74: There were 4 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -75118,10 +75121,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.026 0.013 199.6 +74: Time: 0.045 0.023 199.4 74: (ns/day) (hour/ns) -74: Performance: 110.936 0.216 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 65.142 0.368 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -75136,18 +75139,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 23 % of the run time was spent in pair search, +74: NOTE: 19 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 184.9 +74: Time: 0.003 0.001 177.9 74: (ns/day) (hour/ns) -74: Performance: 1216.067 0.020 +74: Performance: 993.484 0.024 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (35 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (52 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_input.mdp]: @@ -75175,7 +75178,7 @@ 74: 74: 74: There were 4 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -75215,10 +75218,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.027 0.013 199.6 +74: Time: 0.047 0.024 199.5 74: (ns/day) (hour/ns) -74: Performance: 110.180 0.218 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 62.306 0.385 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -75233,18 +75236,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 24 % of the run time was spent in pair search, +74: NOTE: 22 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 186.1 +74: Time: 0.002 0.001 180.5 74: (ns/day) (hour/ns) -74: Performance: 1249.613 0.019 +74: Performance: 1128.107 0.021 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (30 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (52 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_input.mdp]: @@ -75272,7 +75275,7 @@ 74: 74: 74: There were 4 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -75312,10 +75315,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.024 0.012 199.5 +74: Time: 0.045 0.022 199.4 74: (ns/day) (hour/ns) -74: Performance: 121.389 0.198 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 65.543 0.366 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -75330,18 +75333,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 23 % of the run time was spent in pair search, +74: NOTE: 22 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 184.6 +74: Time: 0.003 0.001 180.9 74: (ns/day) (hour/ns) -74: Performance: 1253.172 0.019 +74: Performance: 1056.887 0.023 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (26 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (53 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_input.mdp]: @@ -75369,7 +75372,7 @@ 74: 74: 74: There were 4 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -75409,10 +75412,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.024 0.012 199.6 +74: Time: 0.077 0.039 199.6 74: (ns/day) (hour/ns) -74: Performance: 121.722 0.197 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 37.937 0.633 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -75427,18 +75430,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 23 % of the run time was spent in pair search, +74: NOTE: 22 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 184.7 +74: Time: 0.002 0.001 178.3 74: (ns/day) (hour/ns) -74: Performance: 1220.887 0.020 +74: Performance: 1101.483 0.022 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (26 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (67 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_input.mdp]: @@ -75466,7 +75469,7 @@ 74: 74: 74: There were 4 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -75506,10 +75509,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.025 0.012 199.6 +74: Time: 0.043 0.022 199.4 74: (ns/day) (hour/ns) -74: Performance: 118.836 0.202 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 67.583 0.355 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -75524,18 +75527,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 23 % of the run time was spent in pair search, +74: NOTE: 12 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 184.7 +74: Time: 0.004 0.002 189.5 74: (ns/day) (hour/ns) -74: Performance: 1244.816 0.019 +74: Performance: 631.597 0.038 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (26 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (53 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_input.mdp]: @@ -75563,7 +75566,7 @@ 74: 74: 74: There were 4 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -75603,10 +75606,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.024 0.012 199.6 +74: Time: 0.042 0.021 199.3 74: (ns/day) (hour/ns) -74: Performance: 119.770 0.200 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 69.838 0.344 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -75625,14 +75628,14 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 184.8 +74: Time: 0.002 0.001 181.1 74: (ns/day) (hour/ns) -74: Performance: 1242.306 0.019 +74: Performance: 1079.291 0.022 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (26 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (50 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_input.mdp]: @@ -75660,7 +75663,7 @@ 74: 74: 74: There were 4 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -75700,10 +75703,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.026 0.013 199.6 +74: Time: 0.043 0.022 199.4 74: (ns/day) (hour/ns) -74: Performance: 112.510 0.213 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 67.846 0.354 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -75718,18 +75721,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 22 % of the run time was spent in pair search, +74: NOTE: 21 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 184.7 +74: Time: 0.002 0.001 180.2 74: (ns/day) (hour/ns) -74: Performance: 1187.699 0.020 +74: Performance: 1151.513 0.021 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (27 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (50 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_input.mdp]: @@ -75757,7 +75760,7 @@ 74: 74: 74: There were 4 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -75797,10 +75800,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.027 0.014 199.6 +74: Time: 0.041 0.021 199.2 74: (ns/day) (hour/ns) -74: Performance: 107.425 0.223 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 71.092 0.338 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -75815,18 +75818,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 23 % of the run time was spent in pair search, +74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 185.3 +74: Time: 0.002 0.001 179.7 74: (ns/day) (hour/ns) -74: Performance: 1195.072 0.020 +74: Performance: 1118.887 0.021 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (27 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (50 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_input.mdp]: @@ -75854,7 +75857,7 @@ 74: 74: 74: There were 4 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -75894,10 +75897,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.025 0.012 199.6 +74: Time: 0.058 0.030 194.9 74: (ns/day) (hour/ns) -74: Performance: 118.866 0.202 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 49.700 0.483 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -75916,14 +75919,14 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 184.9 +74: Time: 0.002 0.001 183.0 74: (ns/day) (hour/ns) -74: Performance: 1259.835 0.019 +74: Performance: 1148.722 0.021 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (26 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (61 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_input.mdp]: @@ -75951,7 +75954,7 @@ 74: 74: 74: There were 4 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -75991,10 +75994,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.025 0.013 199.6 +74: Time: 0.061 0.030 199.6 74: (ns/day) (hour/ns) -74: Performance: 115.968 0.207 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 48.164 0.498 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -76013,14 +76016,14 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 184.5 +74: Time: 0.002 0.001 184.1 74: (ns/day) (hour/ns) -74: Performance: 1269.702 0.019 +74: Performance: 1154.967 0.021 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (26 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (75 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_input.mdp]: @@ -76042,7 +76045,7 @@ 74: 74: 74: There were 3 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 74: @@ -76083,10 +76086,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.021 0.010 199.0 +74: Time: 0.048 0.024 199.1 74: (ns/day) (hour/ns) -74: Performance: 141.233 0.170 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 61.496 0.390 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 74: @@ -76102,18 +76105,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 23 % of the run time was spent in pair search, +74: NOTE: 19 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 184.9 +74: Time: 0.003 0.002 182.7 74: (ns/day) (hour/ns) -74: Performance: 1217.990 0.020 +74: Performance: 886.544 0.027 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (32 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (106 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_input.mdp]: @@ -76135,7 +76138,7 @@ 74: 74: 74: There were 3 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 74: @@ -76176,10 +76179,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.025 0.012 199.1 +74: Time: 0.039 0.020 199.0 74: (ns/day) (hour/ns) -74: Performance: 119.338 0.201 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 74.821 0.321 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 74: @@ -76195,18 +76198,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 24 % of the run time was spent in pair search, +74: NOTE: 11 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 184.2 +74: Time: 0.005 0.003 190.0 74: (ns/day) (hour/ns) -74: Performance: 1272.850 0.019 +74: Performance: 572.652 0.042 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (34 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (104 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_input.mdp]: @@ -76228,7 +76231,7 @@ 74: 74: 74: There were 3 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 74: @@ -76269,10 +76272,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.023 0.011 199.1 +74: Time: 0.458 0.229 199.9 74: (ns/day) (hour/ns) -74: Performance: 129.356 0.186 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 6.405 3.747 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 74: @@ -76288,18 +76291,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 23 % of the run time was spent in pair search, +74: NOTE: 13 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 184.3 +74: Time: 0.005 0.003 184.0 74: (ns/day) (hour/ns) -74: Performance: 1235.578 0.019 +74: Performance: 540.640 0.044 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (33 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (316 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_input.mdp]: @@ -76321,7 +76324,7 @@ 74: 74: 74: There were 3 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 74: @@ -76362,10 +76365,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.054 0.027 199.6 +74: Time: 0.037 0.019 198.8 74: (ns/day) (hour/ns) -74: Performance: 53.941 0.445 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 77.879 0.308 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 74: @@ -76381,18 +76384,15 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 24 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 184.7 +74: Time: 0.006 0.003 189.4 74: (ns/day) (hour/ns) -74: Performance: 1249.613 0.019 +74: Performance: 443.144 0.054 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (48 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (116 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_input.mdp]: @@ -76414,7 +76414,7 @@ 74: 74: 74: There were 3 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 74: @@ -76455,10 +76455,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.020 0.010 198.4 +74: Time: 0.041 0.021 198.8 74: (ns/day) (hour/ns) -74: Performance: 145.534 0.165 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 70.822 0.339 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 74: @@ -76474,18 +76474,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 23 % of the run time was spent in pair search, +74: NOTE: 11 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 184.3 +74: Time: 0.007 0.004 190.3 74: (ns/day) (hour/ns) -74: Performance: 1269.964 0.019 +74: Performance: 413.185 0.058 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (31 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (117 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_input.mdp]: @@ -76507,7 +76507,7 @@ 74: 74: 74: There were 3 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 74: @@ -76548,10 +76548,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.019 0.009 198.9 +74: Time: 0.052 0.026 199.3 74: (ns/day) (hour/ns) -74: Performance: 156.158 0.154 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 56.553 0.424 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 74: @@ -76567,18 +76567,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 23 % of the run time was spent in pair search, +74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 184.9 +74: Time: 0.003 0.002 177.5 74: (ns/day) (hour/ns) -74: Performance: 1219.195 0.020 +74: Performance: 865.495 0.028 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (30 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (119 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_input.mdp]: @@ -76600,7 +76600,7 @@ 74: 74: 74: There were 3 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 74: @@ -76641,10 +76641,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.020 0.010 198.9 +74: Time: 0.050 0.025 198.9 74: (ns/day) (hour/ns) -74: Performance: 146.193 0.164 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 58.234 0.412 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 74: @@ -76660,18 +76660,15 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 24 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 184.7 +74: Time: 0.010 0.005 192.6 74: (ns/day) (hour/ns) -74: Performance: 1263.452 0.019 +74: Performance: 282.596 0.085 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (32 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (120 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_input.mdp]: @@ -76693,7 +76690,7 @@ 74: 74: 74: There were 3 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 74: @@ -76734,10 +76731,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.056 0.028 199.6 +74: Time: 0.041 0.021 198.9 74: (ns/day) (hour/ns) -74: Performance: 52.263 0.459 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 70.935 0.338 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 74: @@ -76753,18 +76750,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 24 % of the run time was spent in pair search, +74: NOTE: 11 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 184.6 +74: Time: 0.005 0.003 187.4 74: (ns/day) (hour/ns) -74: Performance: 1273.903 0.019 +74: Performance: 512.827 0.047 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (54 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (115 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_input.mdp]: @@ -76786,7 +76783,7 @@ 74: 74: 74: There were 3 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 74: @@ -76827,10 +76824,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.083 0.041 199.8 +74: Time: 0.068 0.034 199.4 74: (ns/day) (hour/ns) -74: Performance: 35.406 0.678 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 43.059 0.557 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 74: @@ -76846,18 +76843,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 24 % of the run time was spent in pair search, +74: NOTE: 10 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 184.9 +74: Time: 0.006 0.003 189.8 74: (ns/day) (hour/ns) -74: Performance: 1261.125 0.019 +74: Performance: 446.485 0.054 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (63 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (127 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_input.mdp]: @@ -76879,7 +76876,7 @@ 74: 74: 74: There were 3 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 74: @@ -76920,10 +76917,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.031 0.016 199.3 +74: Time: 0.078 0.039 199.5 74: (ns/day) (hour/ns) -74: Performance: 93.437 0.257 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 37.355 0.642 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 74: @@ -76939,18 +76936,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 24 % of the run time was spent in pair search, +74: NOTE: 16 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 184.0 +74: Time: 0.004 0.002 176.8 74: (ns/day) (hour/ns) -74: Performance: 1278.131 0.019 +74: Performance: 728.289 0.033 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (37 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (133 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_input.mdp]: @@ -76972,7 +76969,7 @@ 74: 74: 74: There were 3 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 74: @@ -77013,10 +77010,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.021 0.010 198.9 +74: Time: 0.034 0.017 198.3 74: (ns/day) (hour/ns) -74: Performance: 140.752 0.171 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 86.354 0.278 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 74: @@ -77032,24 +77029,24 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 24 % of the run time was spent in pair search, +74: NOTE: 19 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 184.3 +74: Time: 0.004 0.002 174.1 74: (ns/day) (hour/ns) -74: Performance: 1266.569 0.019 +74: Performance: 695.798 0.034 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (32 ms) -74: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (1034 ms total) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (109 ms) +74: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (2822 ms total) 74: 74: [----------] Global test environment tear-down -74: [==========] 46 tests from 3 test suites ran. (2295 ms total) +74: [==========] 46 tests from 3 test suites ran. (5625 ms total) 74: [ PASSED ] 46 tests. -74/92 Test #74: MdrunNonIntegratorTests ................... Passed 2.31 sec +74/92 Test #74: MdrunNonIntegratorTests ................... Passed 5.65 sec test 75 Start 75: MdrunTpiTests @@ -77062,7 +77059,7 @@ 75: [ RUN ] Simple/TpiTest.ReproducesOutput/0 75: Generating 1-4 interactions: fudge = 0.5 75: Number of degrees of freedom in T-Coupling group System is 1308.00 -75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +75: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Simple_TpiTest_ReproducesOutput_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 75: TPI is not implemented for GPUs. 75: @@ -77087,11 +77084,11 @@ 75: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 75: 75: This run will generate roughly 0 Mb of data -75: [ OK ] Simple/TpiTest.ReproducesOutput/0 (227 ms) +75: [ OK ] Simple/TpiTest.ReproducesOutput/0 (445 ms) 75: [ RUN ] Simple/TpiTest.ReproducesOutput/1 75: Generating 1-4 interactions: fudge = 0.5 75: Number of degrees of freedom in T-Coupling group System is 1308.00 -75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +75: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Simple_TpiTest_ReproducesOutput_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 75: TPI is not implemented for GPUs. 75: @@ -77116,11 +77113,11 @@ 75: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 75: 75: This run will generate roughly 0 Mb of data -75: [ OK ] Simple/TpiTest.ReproducesOutput/1 (214 ms) +75: [ OK ] Simple/TpiTest.ReproducesOutput/1 (421 ms) 75: [ RUN ] Simple/TpiTest.ReproducesOutput/2 75: Generating 1-4 interactions: fudge = 0.5 75: Number of degrees of freedom in T-Coupling group System is 1308.00 -75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +75: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Simple_TpiTest_ReproducesOutput_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 75: TPI is not implemented for GPUs. 75: @@ -77145,13 +77142,13 @@ 75: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 75: 75: This run will generate roughly 0 Mb of data -75: [ OK ] Simple/TpiTest.ReproducesOutput/2 (217 ms) -75: [----------] 3 tests from Simple/TpiTest (659 ms total) +75: [ OK ] Simple/TpiTest.ReproducesOutput/2 (440 ms) +75: [----------] 3 tests from Simple/TpiTest (1307 ms total) 75: 75: [----------] Global test environment tear-down -75: [==========] 3 tests from 1 test suite ran. (679 ms total) +75: [==========] 3 tests from 1 test suite ran. (1406 ms total) 75: [ PASSED ] 3 tests. -75/92 Test #75: MdrunTpiTests ............................. Passed 0.69 sec +75/92 Test #75: MdrunTpiTests ............................. Passed 1.43 sec test 76 Start 76: MdrunMpiTests @@ -77183,7 +77180,7 @@ 76: 76: 76: There were 3 NOTEs -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 2 MPI threads @@ -77199,16 +77196,19 @@ 76: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 76: Reading frame 0 time 0.000 Last frame 0 time 0.000 76: -76: NOTE: 26 % of the run time was spent in domain decomposition, -76: 13 % of the run time was spent in pair search, +76: NOTE: 25 % of the run time was spent in domain decomposition, +76: 15 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: +76: NOTE: 7 % of the run time was spent communicating energies, +76: you might want to increase some nst* mdp options +76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.000 377.7 +76: Time: 0.002 0.001 381.4 76: (ns/day) (hour/ns) -76: Performance: 203.703 0.118 +76: Performance: 144.839 0.166 76: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as single precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -838967810 +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -809646181 76: 76: Generated 10 of the 10 non-bonded parameter combinations 76: @@ -77219,7 +77219,7 @@ 76: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 76: 76: This run will generate roughly 0 Mb of data -76: [ OK ] MimicTest.OneQuantumMol (6 ms) +76: [ OK ] MimicTest.OneQuantumMol (14 ms) 76: [ RUN ] MimicTest.AllQuantumMol 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: @@ -77242,7 +77242,7 @@ 76: 76: 76: There were 3 NOTEs -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 2 MPI threads @@ -77258,16 +77258,16 @@ 76: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 76: Reading frame 0 time 0.000 Last frame 0 time 0.000 76: -76: NOTE: 25 % of the run time was spent in domain decomposition, -76: 12 % of the run time was spent in pair search, +76: NOTE: 26 % of the run time was spent in domain decomposition, +76: 15 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.000 378.2 +76: Time: 0.002 0.001 382.9 76: (ns/day) (hour/ns) -76: Performance: 194.154 0.124 +76: Performance: 154.142 0.156 76: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as single precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1108443393 +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 2101245695 76: 76: Generated 10 of the 10 non-bonded parameter combinations 76: @@ -77278,7 +77278,7 @@ 76: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 76: 76: This run will generate roughly 0 Mb of data -76: [ OK ] MimicTest.AllQuantumMol (5 ms) +76: [ OK ] MimicTest.AllQuantumMol (9 ms) 76: [ RUN ] MimicTest.TwoQuantumMol 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: @@ -77301,7 +77301,7 @@ 76: 76: 76: There were 3 NOTEs -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 2 MPI threads @@ -77317,16 +77317,16 @@ 76: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 76: Reading frame 0 time 0.000 Last frame 0 time 0.000 76: -76: NOTE: 28 % of the run time was spent in domain decomposition, -76: 10 % of the run time was spent in pair search, +76: NOTE: 24 % of the run time was spent in domain decomposition, +76: 11 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.000 376.8 +76: Time: 0.003 0.001 384.0 76: (ns/day) (hour/ns) -76: Performance: 221.238 0.108 +76: Performance: 122.016 0.197 76: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as single precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1006501823 +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 2142224373 76: 76: Generated 10 of the 10 non-bonded parameter combinations 76: @@ -77337,7 +77337,7 @@ 76: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 76: 76: This run will generate roughly 0 Mb of data -76: [ OK ] MimicTest.TwoQuantumMol (5 ms) +76: [ OK ] MimicTest.TwoQuantumMol (11 ms) 76: [ RUN ] MimicTest.BondCuts 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: @@ -77360,7 +77360,7 @@ 76: 76: 76: There were 3 NOTEs -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 2 MPI threads @@ -77376,16 +77376,16 @@ 76: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 76: Reading frame 0 time 0.000 Last frame 0 time 0.000 76: -76: NOTE: 24 % of the run time was spent in domain decomposition, -76: 17 % of the run time was spent in pair search, +76: NOTE: 19 % of the run time was spent in domain decomposition, +76: 21 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.000 381.7 +76: Time: 0.004 0.001 390.4 76: (ns/day) (hour/ns) -76: Performance: 181.557 0.132 +76: Performance: 90.337 0.266 76: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as single precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1882325382 +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1344307714 76: 76: Generated 2211 of the 2211 non-bonded parameter combinations 76: @@ -77404,8 +77404,8 @@ 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data -76: [ OK ] MimicTest.BondCuts (11 ms) -76: [----------] 4 tests from MimicTest (29 ms total) +76: [ OK ] MimicTest.BondCuts (23 ms) +76: [----------] 4 tests from MimicTest (59 ms total) 76: 76: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest 76: Generating 1-4 interactions: fudge = 0.5 @@ -77448,7 +77448,7 @@ 76: 76: 76: There was 1 NOTE -76: Setting the LD random seed to 1591561201 +76: Setting the LD random seed to -268984385 76: 76: Generated 3 of the 3 non-bonded parameter combinations 76: @@ -77459,7 +77459,7 @@ 76: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2_and_vacuum.gro', all velocities are zero 76: 76: This run will generate roughly 0 Mb of data -76: Setting the LD random seed to 1878982654 +76: Setting the LD random seed to -151873061 76: 76: Generated 3 of the 3 non-bonded parameter combinations 76: @@ -77478,7 +77478,7 @@ 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data -76: Setting the LD random seed to 1811828734 +76: Setting the LD random seed to -33554433 76: 76: Generated 3 of the 3 non-bonded parameter combinations 76: @@ -77495,7 +77495,7 @@ 76: Estimate for the relative computational load of the PME mesh part: 1.00 76: 76: This run will generate roughly 0 Mb of data -76: Setting the LD random seed to 1487696895 +76: Setting the LD random seed to -1202202637 76: 76: Generated 3 of the 3 non-bonded parameter combinations 76: @@ -77521,7 +77521,7 @@ 76: 76: This run will generate roughly 0 Mb of data 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_RF_No.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 2 MPI threads @@ -77540,20 +77540,20 @@ 76: 76: Dynamic load balancing report: 76: DLB was turned on during the run due to measured imbalance. -76: Average load imbalance: 10.4%. -76: The balanceable part of the MD step is 46%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 4.8%. +76: Average load imbalance: 15.2%. +76: The balanceable part of the MD step is 32%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 4.9%. 76: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 76: 76: -76: NOTE: 42 % of the run time was spent communicating energies, +76: NOTE: 39 % of the run time was spent communicating energies, 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.027 0.007 396.9 +76: Time: 0.066 0.017 397.9 76: (ns/day) (hour/ns) -76: Performance: 268.511 0.089 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (9 ms) +76: Performance: 109.120 0.220 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (22 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 76: ./src/programs/mdrun/tests/domain_decomposition.cpp:385: Skipped 76: Test configuration is invalid: @@ -77568,7 +77568,7 @@ 76: 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_RF_TemperatureAndPressure.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 10 to 50, rlist from 1.005 to 1.136 76: @@ -77585,14 +77585,14 @@ 76: 76: Writing final coordinates. 76: -76: NOTE: 41 % of the run time was spent communicating energies, +76: NOTE: 39 % of the run time was spent communicating energies, 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.020 0.005 394.5 +76: Time: 0.043 0.011 396.9 76: (ns/day) (hour/ns) -76: Performance: 352.844 0.068 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (8 ms) +76: Performance: 167.628 0.143 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (17 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 76: ./src/programs/mdrun/tests/domain_decomposition.cpp:385: Skipped 76: Test configuration is invalid: @@ -77607,7 +77607,7 @@ 76: 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_No.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 2 MPI threads @@ -77626,21 +77626,21 @@ 76: 76: Dynamic load balancing report: 76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 2.7%. -76: The balanceable part of the MD step is 10%, load imbalance is computed from this. +76: Average load imbalance: 8.2%. +76: The balanceable part of the MD step is 3%, load imbalance is computed from this. 76: Part of the total run time spent waiting due to load imbalance: 0.3%. 76: 76: -76: NOTE: 26 % of the run time was spent communicating energies, +76: NOTE: 33 % of the run time was spent communicating energies, 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.034 0.009 398.0 +76: Time: 0.257 0.064 399.7 76: (ns/day) (hour/ns) -76: Performance: 212.937 0.113 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (145 ms) +76: Performance: 28.211 0.851 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (215 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_No.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 2 MPI threads @@ -77657,10 +77657,10 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.042 0.011 397.6 +76: Time: 0.087 0.022 396.9 76: (ns/day) (hour/ns) -76: Performance: 170.915 0.140 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (102 ms) +76: Performance: 82.792 0.290 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (132 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 76: ./src/programs/mdrun/tests/domain_decomposition.cpp:385: Skipped 76: Test configuration is invalid: @@ -77668,7 +77668,7 @@ 76: 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_TemperatureAndPressure.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 10 to 100, rlist from 1 to 1 76: @@ -77685,16 +77685,16 @@ 76: 76: Writing final coordinates. 76: -76: NOTE: 19 % of the run time was spent communicating energies, +76: NOTE: 26 % of the run time was spent communicating energies, 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.037 0.009 396.8 +76: Time: 0.125 0.031 398.6 76: (ns/day) (hour/ns) -76: Performance: 193.867 0.124 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (24 ms) +76: Performance: 57.703 0.416 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (91 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_TemperatureAndPressure.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 10 to 100, rlist from 1 to 1 76: @@ -77712,20 +77712,20 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.040 0.010 397.9 +76: Time: 0.079 0.020 395.9 76: (ns/day) (hour/ns) -76: Performance: 180.141 0.133 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (22 ms) +76: Performance: 90.886 0.264 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (72 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 76: ./src/programs/mdrun/tests/domain_decomposition.cpp:385: Skipped 76: Test configuration is invalid: 76: Cannot use two separate PME ranks when there are less than four ranks total 76: 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) -76: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (312 ms total) +76: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (553 ms total) 76: 76: [----------] Global test environment tear-down -76: [==========] 16 tests from 2 test suites ran. (388 ms total) +76: [==========] 16 tests from 2 test suites ran. (791 ms total) 76: [ PASSED ] 10 tests. 76: [ SKIPPED ] 6 tests, listed below: 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 @@ -77734,7 +77734,7 @@ 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 -76/92 Test #76: MdrunMpiTests ............................. Passed 0.40 sec +76/92 Test #76: MdrunMpiTests ............................. Passed 0.81 sec test 77 Start 77: MdrunMultiSimTests @@ -77751,12 +77751,12 @@ 77: [----------] 2 tests from InNvt/MultiSimTerminationTest (0 ms total) 77: 77: [----------] Global test environment tear-down -77: [==========] 2 tests from 1 test suite ran. (18 ms total) +77: [==========] 2 tests from 1 test suite ran. (65 ms total) 77: [ PASSED ] 2 tests. 77: 77: YOU HAVE 4 DISABLED TESTS 77: -77/92 Test #77: MdrunMultiSimTests ........................ Passed 0.03 sec +77/92 Test #77: MdrunMultiSimTests ........................ Passed 0.09 sec test 78 Start 78: MdrunMultiSimReplexTests @@ -77771,12 +77771,12 @@ 78: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest (0 ms total) 78: 78: [----------] Global test environment tear-down -78: [==========] 1 test from 1 test suite ran. (16 ms total) +78: [==========] 1 test from 1 test suite ran. (65 ms total) 78: [ PASSED ] 1 test. 78: 78: YOU HAVE 4 DISABLED TESTS 78: -78/92 Test #78: MdrunMultiSimReplexTests .................. Passed 0.03 sec +78/92 Test #78: MdrunMultiSimReplexTests .................. Passed 0.09 sec test 79 Start 79: MdrunMultiSimReplexEquivalenceTests @@ -77789,7 +77789,7 @@ 79: 79: YOU HAVE 10 DISABLED TESTS 79: -79/92 Test #79: MdrunMultiSimReplexEquivalenceTests ....... Passed 0.01 sec +79/92 Test #79: MdrunMultiSimReplexEquivalenceTests ....... Passed 0.02 sec test 80 Start 80: MdrunMpi1RankPmeTests @@ -77836,7 +77836,7 @@ 80: 80: 80: There were 3 NOTEs -80: Setting the LD random seed to 131986343 +80: Setting the LD random seed to -285343745 80: 80: Generated 8 of the 10 non-bonded parameter combinations 80: @@ -77861,7 +77861,7 @@ 80: Estimate for the relative computational load of the PME mesh part: 1.00 80: 80: This run will generate roughly 0 Mb of data -80: Setting the LD random seed to 1850732543 +80: Setting the LD random seed to -668537345 80: 80: Generated 8 of the 10 non-bonded parameter combinations 80: @@ -77889,7 +77889,7 @@ 80: 80: This run will generate roughly 0 Mb of data 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 1 MPI thread @@ -77906,13 +77906,13 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.027 0.014 199.4 +80: Time: 1.492 0.746 200.0 80: (ns/day) (hour/ns) -80: Performance: 134.256 0.179 +80: Performance: 2.432 9.868 80: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_cpu.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (151 ms) +80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (996 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 1 MPI thread @@ -77929,11 +77929,11 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.023 0.012 199.0 +80: Time: 0.598 0.299 199.9 80: (ns/day) (hour/ns) -80: Performance: 154.728 0.155 +80: Performance: 6.067 3.956 80: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_auto.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (16 ms) +80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (308 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu 80: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 80: Test is being skipped because: @@ -77959,7 +77959,7 @@ 80: 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_auto (0 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_with_walls.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 1 MPI thread @@ -77974,11 +77974,11 @@ 80: 0 steps, 0.0 ps. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.003 0.001 193.2 +80: Time: 0.005 0.003 193.0 80: (ns/day) (hour/ns) -80: Performance: 64.898 0.370 +80: Performance: 32.058 0.749 80: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_0__pme_cpu.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (513 ms) +80: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (672 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_cpu 80: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 80: Test is being skipped because: @@ -78059,7 +78059,7 @@ 80: 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu (0 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 1 MPI thread @@ -78076,11 +78076,11 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.027 0.013 199.1 +80: Time: 0.359 0.179 199.9 80: (ns/day) (hour/ns) -80: Performance: 136.073 0.176 +80: Performance: 10.111 2.374 80: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__tunepme__npme_0__pme_cpu.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (18 ms) +80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (188 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 80: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 80: Test is being skipped because: @@ -78097,10 +78097,10 @@ 80: Non-GPU build of GROMACS. 80: 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu (0 ms) -80: [----------] 19 tests from ReproducesEnergies/PmeTest (703 ms total) +80: [----------] 19 tests from ReproducesEnergies/PmeTest (2168 ms total) 80: 80: [----------] Global test environment tear-down -80: [==========] 19 tests from 1 test suite ran. (728 ms total) +80: [==========] 19 tests from 1 test suite ran. (2245 ms total) 80: [ PASSED ] 4 tests. 80: [ SKIPPED ] 15 tests, listed below: 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu @@ -78118,7 +78118,7 @@ 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu -80/92 Test #80: MdrunMpi1RankPmeTests ..................... Passed 0.74 sec +80/92 Test #80: MdrunMpi1RankPmeTests ..................... Passed 2.27 sec test 81 Start 81: MdrunMpi2RankPmeTests @@ -78165,7 +78165,7 @@ 81: 81: 81: There were 3 NOTEs -81: Setting the LD random seed to -1231159745 +81: Setting the LD random seed to -277217281 81: 81: Generated 8 of the 10 non-bonded parameter combinations 81: @@ -78190,7 +78190,7 @@ 81: Estimate for the relative computational load of the PME mesh part: 1.00 81: 81: This run will generate roughly 0 Mb of data -81: Setting the LD random seed to -725671634 +81: Setting the LD random seed to -1669874242 81: 81: Generated 8 of the 10 non-bonded parameter combinations 81: @@ -78218,7 +78218,7 @@ 81: 81: This run will generate roughly 0 Mb of data 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 2 MPI threads @@ -78237,22 +78237,22 @@ 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 8.3%. -81: The balanceable part of the MD step is 13%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 1.1%. +81: Average load imbalance: 8.7%. +81: The balanceable part of the MD step is 9%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.8%. 81: 81: -81: NOTE: 25 % of the run time was spent communicating energies, +81: NOTE: 49 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.054 0.014 397.7 +81: Time: 1.867 0.467 399.9 81: (ns/day) (hour/ns) -81: Performance: 132.466 0.181 +81: Performance: 3.886 6.177 81: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_cpu.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (151 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (675 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 2 MPI threads @@ -78271,20 +78271,20 @@ 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 0.1%. -81: The balanceable part of the MD step is 12%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.0%. +81: Average load imbalance: 8.7%. +81: The balanceable part of the MD step is 8%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.7%. 81: 81: -81: NOTE: 20 % of the run time was spent communicating energies, +81: NOTE: 49 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.042 0.011 396.9 +81: Time: 3.201 0.800 399.9 81: (ns/day) (hour/ns) -81: Performance: 172.327 0.139 +81: Performance: 2.267 10.587 81: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_auto.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (18 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (1009 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: @@ -78313,7 +78313,7 @@ 81: 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_auto (0 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_with_walls.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 2 MPI threads @@ -78328,11 +78328,11 @@ 81: 0 steps, 0.0 ps. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.005 0.001 373.5 +81: Time: 0.009 0.002 382.0 81: (ns/day) (hour/ns) -81: Performance: 62.643 0.383 +81: Performance: 35.105 0.684 81: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_0__pme_cpu.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (497 ms) +81: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (525 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: @@ -78352,7 +78352,7 @@ 81: 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_gpu (0 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_cpu -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 2 MPI threads @@ -78369,13 +78369,13 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.045 0.011 398.0 +81: Time: 4.808 1.202 399.9 81: (ns/day) (hour/ns) -81: Performance: 159.185 0.151 +81: Performance: 1.509 15.903 81: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_1__pme_cpu.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_cpu (105 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_cpu (1352 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 2 MPI threads @@ -78392,11 +78392,11 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.045 0.011 397.3 +81: Time: 0.104 0.026 397.4 81: (ns/day) (hour/ns) -81: Performance: 160.867 0.149 +81: Performance: 69.288 0.346 81: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_1__pme_auto.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto (16 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto (35 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: @@ -78422,7 +78422,7 @@ 81: 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_auto (0 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_cpu -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_with_walls.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 2 MPI threads @@ -78437,11 +78437,11 @@ 81: 0 steps, 0.0 ps. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.002 355.0 +81: Time: 0.012 0.003 353.3 81: (ns/day) (hour/ns) -81: Performance: 45.225 0.531 +81: Performance: 26.014 0.923 81: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_1__pme_cpu.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_cpu (416 ms) +81: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_cpu (432 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: @@ -78459,7 +78459,7 @@ 81: 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu (0 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 2 MPI threads @@ -78478,20 +78478,20 @@ 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 9.1%. -81: The balanceable part of the MD step is 13%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 1.2%. +81: Average load imbalance: 3.3%. +81: The balanceable part of the MD step is 14%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.5%. 81: 81: -81: NOTE: 20 % of the run time was spent communicating energies, +81: NOTE: 15 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.050 0.013 397.2 +81: Time: 0.107 0.027 398.4 81: (ns/day) (hour/ns) -81: Performance: 144.047 0.167 +81: Performance: 67.556 0.355 81: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__tunepme__npme_0__pme_cpu.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (21 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (41 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: @@ -78510,10 +78510,10 @@ 81: Non-GPU build of GROMACS. 81: 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu (0 ms) -81: [----------] 19 tests from ReproducesEnergies/PmeTest (1229 ms total) +81: [----------] 19 tests from ReproducesEnergies/PmeTest (4075 ms total) 81: 81: [----------] Global test environment tear-down -81: [==========] 19 tests from 1 test suite ran. (1254 ms total) +81: [==========] 19 tests from 1 test suite ran. (4190 ms total) 81: [ PASSED ] 7 tests. 81: [ SKIPPED ] 12 tests, listed below: 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu @@ -78528,7 +78528,7 @@ 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu -81/92 Test #81: MdrunMpi2RankPmeTests ..................... Passed 1.27 sec +81/92 Test #81: MdrunMpi2RankPmeTests ..................... Passed 4.21 sec test 82 Start 82: MdrunCoordinationBasicTests1Rank @@ -78557,7 +78557,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 1 MPI thread @@ -78586,9 +78586,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.008 0.008 99.4 +82: Time: 0.018 0.018 99.7 82: (ns/day) (hour/ns) -82: Performance: 179.384 0.134 +82: Performance: 81.514 0.294 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -78607,7 +78607,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 1 MPI thread @@ -78636,9 +78636,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.019 0.019 99.9 +82: Time: 0.008 0.008 99.5 82: (ns/day) (hour/ns) -82: Performance: 76.037 0.316 +82: Performance: 176.158 0.136 82: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -78672,7 +78672,7 @@ 82: 82: 82: There were 5 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 1 MPI thread @@ -78701,9 +78701,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.006 0.006 99.4 +82: Time: 0.012 0.012 99.6 82: (ns/day) (hour/ns) -82: Performance: 242.048 0.099 +82: Performance: 124.193 0.193 82: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -78733,7 +78733,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 1 MPI thread @@ -78762,9 +78762,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.010 0.010 99.6 +82: Time: 0.016 0.016 99.4 82: (ns/day) (hour/ns) -82: Performance: 149.413 0.161 +82: Performance: 91.508 0.262 82: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 82: @@ -78794,7 +78794,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 1 MPI thread @@ -78823,9 +78823,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.013 0.013 99.7 +82: Time: 0.032 0.032 99.8 82: (ns/day) (hour/ns) -82: Performance: 116.813 0.205 +82: Performance: 46.477 0.516 82: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 82: @@ -78855,7 +78855,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 1 MPI thread @@ -78884,18 +78884,18 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.009 0.009 99.5 +82: Time: 0.013 0.013 99.5 82: (ns/day) (hour/ns) -82: Performance: 170.441 0.141 +82: Performance: 109.362 0.219 82: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -82: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (92 ms) -82: [----------] 1 test from BasicPropagators/PeriodicActionsTest (92 ms total) +82: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (154 ms) +82: [----------] 1 test from BasicPropagators/PeriodicActionsTest (154 ms total) 82: 82: [----------] Global test environment tear-down -82: [==========] 1 test from 1 test suite ran. (134 ms total) +82: [==========] 1 test from 1 test suite ran. (225 ms total) 82: [ PASSED ] 1 test. -82/92 Test #82: MdrunCoordinationBasicTests1Rank .......... Passed 0.15 sec +82/92 Test #82: MdrunCoordinationBasicTests1Rank .......... Passed 0.24 sec test 83 Start 83: MdrunCoordinationBasicTests2Ranks @@ -78924,7 +78924,7 @@ 83: 83: 83: There were 3 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 2 MPI threads @@ -78958,18 +78958,18 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 1.2%. -83: The balanceable part of the MD step is 49%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 0.6%. +83: Average load imbalance: 0.9%. +83: The balanceable part of the MD step is 22%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 0.2%. 83: 83: -83: NOTE: 45 % of the run time was spent communicating energies, +83: NOTE: 47 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.016 0.008 198.3 +83: Time: 0.043 0.021 199.2 83: (ns/day) (hour/ns) -83: Performance: 184.148 0.130 +83: Performance: 68.458 0.351 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -78988,7 +78988,7 @@ 83: 83: 83: There were 3 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 2 MPI threads @@ -79021,20 +79021,19 @@ 83: 83: 83: Dynamic load balancing report: -83: DLB was turned on during the run due to measured imbalance. -83: Average load imbalance: 4.1%. -83: The balanceable part of the MD step is 49%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 2.0%. -83: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +83: DLB was off during the run due to low measured imbalance. +83: Average load imbalance: 1.4%. +83: The balanceable part of the MD step is 51%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 0.7%. 83: 83: -83: NOTE: 43 % of the run time was spent communicating energies, +83: NOTE: 45 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.011 0.005 198.4 +83: Time: 0.016 0.008 192.0 83: (ns/day) (hour/ns) -83: Performance: 275.543 0.087 +83: Performance: 178.248 0.135 83: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -79068,7 +79067,7 @@ 83: 83: 83: There were 5 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 2 MPI threads @@ -79102,18 +79101,18 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 3.2%. -83: The balanceable part of the MD step is 45%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 1.4%. +83: Average load imbalance: 3.5%. +83: The balanceable part of the MD step is 22%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 0.8%. 83: 83: -83: NOTE: 44 % of the run time was spent communicating energies, +83: NOTE: 40 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.010 0.005 197.6 +83: Time: 0.022 0.011 198.3 83: (ns/day) (hour/ns) -83: Performance: 291.226 0.082 +83: Performance: 134.196 0.179 83: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -79143,7 +79142,7 @@ 83: 83: 83: There were 4 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 2 MPI threads @@ -79176,20 +79175,19 @@ 83: 83: 83: Dynamic load balancing report: -83: DLB was turned on during the run due to measured imbalance. -83: Average load imbalance: 5.5%. -83: The balanceable part of the MD step is 43%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 2.4%. -83: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +83: DLB was off during the run due to low measured imbalance. +83: Average load imbalance: 2.0%. +83: The balanceable part of the MD step is 23%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 0.5%. 83: 83: -83: NOTE: 45 % of the run time was spent communicating energies, +83: NOTE: 47 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.012 0.006 197.5 +83: Time: 0.031 0.016 198.9 83: (ns/day) (hour/ns) -83: Performance: 246.246 0.097 +83: Performance: 93.950 0.255 83: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 83: @@ -79219,7 +79217,7 @@ 83: 83: 83: There were 4 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 2 MPI threads @@ -79252,20 +79250,19 @@ 83: 83: 83: Dynamic load balancing report: -83: DLB was turned on during the run due to measured imbalance. -83: Average load imbalance: 4.9%. -83: The balanceable part of the MD step is 47%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 2.3%. -83: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +83: DLB was off during the run due to low measured imbalance. +83: Average load imbalance: 2.2%. +83: The balanceable part of the MD step is 32%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 0.7%. 83: 83: -83: NOTE: 45 % of the run time was spent communicating energies, +83: NOTE: 47 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.015 0.007 198.4 +83: Time: 0.029 0.015 198.8 83: (ns/day) (hour/ns) -83: Performance: 195.923 0.122 +83: Performance: 100.161 0.240 83: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 83: @@ -79295,7 +79292,7 @@ 83: 83: 83: There were 4 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 2 MPI threads @@ -79329,27 +79326,27 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 4.4%. -83: The balanceable part of the MD step is 45%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 2.0%. +83: Average load imbalance: 0.3%. +83: The balanceable part of the MD step is 39%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 0.1%. 83: 83: 83: NOTE: 46 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.016 0.008 198.9 +83: Time: 0.022 0.011 198.4 83: (ns/day) (hour/ns) -83: Performance: 183.130 0.131 +83: Performance: 135.102 0.178 83: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -83: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (71 ms) -83: [----------] 1 test from BasicPropagators/PeriodicActionsTest (71 ms total) +83: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (163 ms) +83: [----------] 1 test from BasicPropagators/PeriodicActionsTest (163 ms total) 83: 83: [----------] Global test environment tear-down -83: [==========] 1 test from 1 test suite ran. (91 ms total) +83: [==========] 1 test from 1 test suite ran. (230 ms total) 83: [ PASSED ] 1 test. -83/92 Test #83: MdrunCoordinationBasicTests2Ranks ......... Passed 0.10 sec +83/92 Test #83: MdrunCoordinationBasicTests2Ranks ......... Passed 0.25 sec test 84 Start 84: MdrunCoordinationCouplingTests1Rank @@ -79378,7 +79375,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -79407,9 +79404,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.7 +84: Time: 0.013 0.013 99.5 84: (ns/day) (hour/ns) -84: Performance: 172.127 0.139 +84: Performance: 114.267 0.210 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -79428,7 +79425,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -79457,9 +79454,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.5 +84: Time: 0.008 0.008 99.4 84: (ns/day) (hour/ns) -84: Performance: 297.541 0.081 +84: Performance: 181.375 0.132 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -79488,7 +79485,7 @@ 84: 84: 84: There were 4 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -79517,9 +79514,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.1 +84: Time: 0.008 0.008 99.4 84: (ns/day) (hour/ns) -84: Performance: 357.550 0.067 +84: Performance: 183.471 0.131 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -79549,7 +79546,7 @@ 84: 84: 84: There were 4 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -79578,9 +79575,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.5 +84: Time: 0.010 0.010 99.3 84: (ns/day) (hour/ns) -84: Performance: 166.705 0.144 +84: Performance: 150.112 0.160 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: @@ -79610,7 +79607,7 @@ 84: 84: 84: There were 4 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -79639,9 +79636,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.6 +84: Time: 0.013 0.013 98.6 84: (ns/day) (hour/ns) -84: Performance: 237.485 0.101 +84: Performance: 109.844 0.218 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: @@ -79671,7 +79668,7 @@ 84: 84: 84: There were 4 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -79700,12 +79697,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.6 +84: Time: 0.010 0.010 99.4 84: (ns/day) (hour/ns) -84: Performance: 217.405 0.110 +84: Performance: 140.154 0.171 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (65 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (109 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -79733,7 +79730,7 @@ 84: There were 3 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -79762,9 +79759,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.2 +84: Time: 0.012 0.012 99.6 84: (ns/day) (hour/ns) -84: Performance: 239.833 0.100 +84: Performance: 126.097 0.190 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -79791,7 +79788,7 @@ 84: There were 3 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -79820,9 +79817,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.4 +84: Time: 0.011 0.011 99.6 84: (ns/day) (hour/ns) -84: Performance: 322.224 0.074 +84: Performance: 127.869 0.188 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -79851,7 +79848,7 @@ 84: There were 3 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -79880,9 +79877,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.4 +84: Time: 0.011 0.011 99.5 84: (ns/day) (hour/ns) -84: Performance: 311.645 0.077 +84: Performance: 135.905 0.177 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -79912,7 +79909,7 @@ 84: There were 3 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -79941,9 +79938,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.6 +84: Time: 0.013 0.013 99.6 84: (ns/day) (hour/ns) -84: Performance: 221.620 0.108 +84: Performance: 111.749 0.215 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 84: @@ -79973,7 +79970,7 @@ 84: There were 3 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -80002,9 +79999,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.6 +84: Time: 0.011 0.011 99.5 84: (ns/day) (hour/ns) -84: Performance: 221.262 0.108 +84: Performance: 131.278 0.183 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 84: @@ -80034,7 +80031,7 @@ 84: There were 3 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -80063,12 +80060,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.3 +84: Time: 0.009 0.009 99.3 84: (ns/day) (hour/ns) -84: Performance: 218.020 0.110 +84: Performance: 159.131 0.151 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (60 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (112 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -80088,7 +80085,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -80117,9 +80114,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.3 +84: Time: 0.015 0.016 94.4 84: (ns/day) (hour/ns) -84: Performance: 208.191 0.115 +84: Performance: 91.085 0.263 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -80138,7 +80135,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -80167,9 +80164,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.4 +84: Time: 0.011 0.011 99.2 84: (ns/day) (hour/ns) -84: Performance: 271.177 0.089 +84: Performance: 131.854 0.182 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -80190,7 +80187,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -80219,9 +80216,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.4 +84: Time: 0.007 0.008 98.8 84: (ns/day) (hour/ns) -84: Performance: 269.186 0.089 +84: Performance: 193.931 0.124 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -80243,7 +80240,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -80272,9 +80269,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.2 +84: Time: 0.009 0.010 99.2 84: (ns/day) (hour/ns) -84: Performance: 241.554 0.099 +84: Performance: 153.773 0.156 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 84: @@ -80296,7 +80293,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -80325,9 +80322,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.007 99.1 +84: Time: 0.011 0.011 99.4 84: (ns/day) (hour/ns) -84: Performance: 224.700 0.107 +84: Performance: 130.050 0.185 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 84: @@ -80349,7 +80346,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -80378,12 +80375,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.3 +84: Time: 0.009 0.009 99.0 84: (ns/day) (hour/ns) -84: Performance: 227.647 0.105 +84: Performance: 159.646 0.150 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (63 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (120 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -80403,7 +80400,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -80432,9 +80429,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.1 +84: Time: 0.012 0.012 99.2 84: (ns/day) (hour/ns) -84: Performance: 220.810 0.109 +84: Performance: 126.587 0.190 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -80453,7 +80450,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -80482,9 +80479,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.4 +84: Time: 0.008 0.008 98.8 84: (ns/day) (hour/ns) -84: Performance: 294.118 0.082 +84: Performance: 179.966 0.133 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -80505,7 +80502,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -80534,9 +80531,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.0 +84: Time: 0.008 0.008 98.9 84: (ns/day) (hour/ns) -84: Performance: 335.307 0.072 +84: Performance: 177.800 0.135 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -80558,7 +80555,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -80587,9 +80584,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.6 +84: Time: 0.018 0.019 99.6 84: (ns/day) (hour/ns) -84: Performance: 238.690 0.101 +84: Performance: 79.274 0.303 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 84: @@ -80611,7 +80608,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -80640,9 +80637,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.5 +84: Time: 0.010 0.011 99.2 84: (ns/day) (hour/ns) -84: Performance: 249.892 0.096 +84: Performance: 139.867 0.172 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 84: @@ -80664,7 +80661,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -80693,12 +80690,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.6 +84: Time: 0.010 0.010 99.4 84: (ns/day) (hour/ns) -84: Performance: 231.994 0.103 +84: Performance: 147.669 0.163 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (57 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (121 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -80713,7 +80710,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -80743,9 +80740,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.6 +84: Time: 0.012 0.012 99.4 84: (ns/day) (hour/ns) -84: Performance: 226.584 0.106 +84: Performance: 126.524 0.190 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -80759,7 +80756,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -80789,9 +80786,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.6 +84: Time: 0.009 0.009 99.3 84: (ns/day) (hour/ns) -84: Performance: 242.009 0.099 +84: Performance: 160.111 0.150 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -80815,7 +80812,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -80845,9 +80842,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.4 +84: Time: 0.012 0.012 99.2 84: (ns/day) (hour/ns) -84: Performance: 331.714 0.072 +84: Performance: 126.358 0.190 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -80872,7 +80869,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -80902,9 +80899,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.6 +84: Time: 0.009 0.009 99.2 84: (ns/day) (hour/ns) -84: Performance: 224.798 0.107 +84: Performance: 155.669 0.154 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 84: @@ -80929,7 +80926,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -80959,9 +80956,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.6 +84: Time: 0.009 0.009 99.3 84: (ns/day) (hour/ns) -84: Performance: 244.954 0.098 +84: Performance: 168.941 0.142 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 84: @@ -80986,7 +80983,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -81016,12 +81013,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.6 +84: Time: 0.014 0.015 99.4 84: (ns/day) (hour/ns) -84: Performance: 227.807 0.105 +84: Performance: 100.907 0.238 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (58 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (120 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -81044,7 +81041,7 @@ 84: There were 2 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -81074,9 +81071,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.6 +84: Time: 0.012 0.012 99.3 84: (ns/day) (hour/ns) -84: Performance: 198.211 0.121 +84: Performance: 126.524 0.190 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -81098,7 +81095,7 @@ 84: There were 2 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -81128,9 +81125,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.5 +84: Time: 0.010 0.010 99.3 84: (ns/day) (hour/ns) -84: Performance: 265.303 0.090 +84: Performance: 153.134 0.157 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -81154,7 +81151,7 @@ 84: There were 2 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -81184,9 +81181,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.5 +84: Time: 0.007 0.007 99.0 84: (ns/day) (hour/ns) -84: Performance: 294.202 0.082 +84: Performance: 201.491 0.119 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -81211,7 +81208,7 @@ 84: There were 2 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -81241,9 +81238,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.6 +84: Time: 0.015 0.015 99.6 84: (ns/day) (hour/ns) -84: Performance: 226.742 0.106 +84: Performance: 97.612 0.246 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 84: @@ -81268,7 +81265,7 @@ 84: There were 2 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -81298,9 +81295,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.6 +84: Time: 0.012 0.012 99.4 84: (ns/day) (hour/ns) -84: Performance: 228.738 0.105 +84: Performance: 125.555 0.191 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 84: @@ -81325,7 +81322,7 @@ 84: There were 2 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -81355,12 +81352,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.6 +84: Time: 0.035 0.036 99.8 84: (ns/day) (hour/ns) -84: Performance: 205.930 0.117 +84: Performance: 41.323 0.581 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (60 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (137 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -81375,7 +81372,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -81405,9 +81402,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.6 +84: Time: 0.038 0.038 99.8 84: (ns/day) (hour/ns) -84: Performance: 201.064 0.119 +84: Performance: 38.599 0.622 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -81421,7 +81418,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -81451,9 +81448,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.4 +84: Time: 0.010 0.010 98.9 84: (ns/day) (hour/ns) -84: Performance: 318.245 0.075 +84: Performance: 146.618 0.164 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -81469,7 +81466,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -81499,9 +81496,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.5 +84: Time: 0.012 0.012 98.8 84: (ns/day) (hour/ns) -84: Performance: 304.859 0.079 +84: Performance: 122.716 0.196 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -81518,7 +81515,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -81548,9 +81545,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.6 +84: Time: 0.012 0.012 99.3 84: (ns/day) (hour/ns) -84: Performance: 206.981 0.116 +84: Performance: 125.445 0.191 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 84: @@ -81567,7 +81564,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -81597,9 +81594,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.6 +84: Time: 0.010 0.011 99.3 84: (ns/day) (hour/ns) -84: Performance: 187.554 0.128 +84: Performance: 139.364 0.172 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 84: @@ -81616,7 +81613,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -81646,12 +81643,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.6 +84: Time: 0.012 0.012 99.4 84: (ns/day) (hour/ns) -84: Performance: 205.244 0.117 +84: Performance: 124.749 0.192 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (61 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (146 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -81666,7 +81663,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -81696,9 +81693,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.6 +84: Time: 0.011 0.011 99.4 84: (ns/day) (hour/ns) -84: Performance: 215.413 0.111 +84: Performance: 134.470 0.178 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -81712,7 +81709,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -81742,9 +81739,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.4 +84: Time: 0.008 0.008 99.3 84: (ns/day) (hour/ns) -84: Performance: 342.103 0.070 +84: Performance: 186.149 0.129 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -81760,7 +81757,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -81790,9 +81787,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.5 +84: Time: 0.009 0.010 99.4 84: (ns/day) (hour/ns) -84: Performance: 286.686 0.084 +84: Performance: 154.192 0.156 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -81809,7 +81806,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -81839,9 +81836,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.6 +84: Time: 0.011 0.011 99.2 84: (ns/day) (hour/ns) -84: Performance: 212.500 0.113 +84: Performance: 133.589 0.180 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 84: @@ -81858,7 +81855,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -81888,9 +81885,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.6 +84: Time: 0.014 0.014 99.5 84: (ns/day) (hour/ns) -84: Performance: 209.039 0.115 +84: Performance: 107.255 0.224 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 84: @@ -81907,7 +81904,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -81937,12 +81934,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.2 +84: Time: 0.015 0.015 99.6 84: (ns/day) (hour/ns) -84: Performance: 198.665 0.121 +84: Performance: 94.995 0.253 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (60 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (118 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -81962,7 +81959,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -81992,9 +81989,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.6 +84: Time: 0.012 0.012 99.4 84: (ns/day) (hour/ns) -84: Performance: 200.195 0.120 +84: Performance: 117.566 0.204 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -82013,7 +82010,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -82043,9 +82040,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.5 +84: Time: 0.007 0.008 99.3 84: (ns/day) (hour/ns) -84: Performance: 260.987 0.092 +84: Performance: 195.624 0.123 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -82074,7 +82071,7 @@ 84: 84: 84: There were 4 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -82104,9 +82101,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.5 +84: Time: 0.008 0.008 98.9 84: (ns/day) (hour/ns) -84: Performance: 319.915 0.075 +84: Performance: 193.243 0.124 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -82136,7 +82133,7 @@ 84: 84: 84: There were 4 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -82166,9 +82163,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.5 +84: Time: 0.010 0.010 99.3 84: (ns/day) (hour/ns) -84: Performance: 251.957 0.095 +84: Performance: 140.432 0.171 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 84: @@ -82198,7 +82195,7 @@ 84: 84: 84: There were 4 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -82228,9 +82225,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.6 +84: Time: 0.010 0.010 99.0 84: (ns/day) (hour/ns) -84: Performance: 208.269 0.115 +84: Performance: 140.470 0.171 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 84: @@ -82260,7 +82257,7 @@ 84: 84: 84: There were 4 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -82290,12 +82287,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.6 +84: Time: 0.010 0.010 99.2 84: (ns/day) (hour/ns) -84: Performance: 216.632 0.111 +84: Performance: 148.825 0.161 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (60 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (105 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -82323,7 +82320,7 @@ 84: There were 3 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -82353,9 +82350,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.6 +84: Time: 0.011 0.011 99.3 84: (ns/day) (hour/ns) -84: Performance: 220.289 0.109 +84: Performance: 137.094 0.175 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -82382,7 +82379,7 @@ 84: There were 3 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -82412,9 +82409,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.5 +84: Time: 0.009 0.009 99.2 84: (ns/day) (hour/ns) -84: Performance: 282.337 0.085 +84: Performance: 155.089 0.155 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -82443,7 +82440,7 @@ 84: There were 3 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -82473,9 +82470,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.7 +84: Time: 0.012 0.012 99.4 84: (ns/day) (hour/ns) -84: Performance: 164.217 0.146 +84: Performance: 124.633 0.193 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -82505,7 +82502,7 @@ 84: There were 3 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -82535,9 +82532,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.6 +84: Time: 0.012 0.012 99.3 84: (ns/day) (hour/ns) -84: Performance: 218.639 0.110 +84: Performance: 119.968 0.200 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 84: @@ -82567,7 +82564,7 @@ 84: There were 3 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -82597,9 +82594,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.5 +84: Time: 0.011 0.011 99.3 84: (ns/day) (hour/ns) -84: Performance: 258.338 0.093 +84: Performance: 135.413 0.177 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 84: @@ -82629,7 +82626,7 @@ 84: There were 3 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -82659,12 +82656,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.6 +84: Time: 0.009 0.009 99.1 84: (ns/day) (hour/ns) -84: Performance: 217.083 0.111 +84: Performance: 162.476 0.148 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (62 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (113 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -82684,7 +82681,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -82714,9 +82711,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.6 +84: Time: 0.009 0.010 99.3 84: (ns/day) (hour/ns) -84: Performance: 222.332 0.108 +84: Performance: 154.536 0.155 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -82735,7 +82732,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -82765,9 +82762,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.4 +84: Time: 0.006 0.006 99.1 84: (ns/day) (hour/ns) -84: Performance: 319.798 0.075 +84: Performance: 236.156 0.102 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -82788,7 +82785,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -82818,9 +82815,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.5 +84: Time: 0.009 0.009 99.2 84: (ns/day) (hour/ns) -84: Performance: 284.239 0.084 +84: Performance: 168.400 0.143 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -82842,7 +82839,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -82872,9 +82869,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.5 +84: Time: 0.009 0.009 99.0 84: (ns/day) (hour/ns) -84: Performance: 237.760 0.101 +84: Performance: 161.065 0.149 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 84: @@ -82896,7 +82893,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -82926,9 +82923,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.6 +84: Time: 0.008 0.009 99.3 84: (ns/day) (hour/ns) -84: Performance: 220.226 0.109 +84: Performance: 172.546 0.139 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 84: @@ -82950,7 +82947,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -82980,12 +82977,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.6 +84: Time: 0.009 0.009 98.9 84: (ns/day) (hour/ns) -84: Performance: 205.435 0.117 +84: Performance: 166.777 0.144 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (58 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (94 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -83005,7 +83002,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -83035,9 +83032,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.6 +84: Time: 0.009 0.009 99.2 84: (ns/day) (hour/ns) -84: Performance: 226.684 0.106 +84: Performance: 155.929 0.154 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -83056,7 +83053,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -83086,9 +83083,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.5 +84: Time: 0.007 0.007 98.6 84: (ns/day) (hour/ns) -84: Performance: 265.314 0.090 +84: Performance: 196.749 0.122 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -83109,7 +83106,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -83139,9 +83136,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.5 +84: Time: 0.007 0.007 98.9 84: (ns/day) (hour/ns) -84: Performance: 315.637 0.076 +84: Performance: 221.286 0.108 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -83163,7 +83160,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -83193,9 +83190,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.6 +84: Time: 0.010 0.010 99.2 84: (ns/day) (hour/ns) -84: Performance: 202.013 0.119 +84: Performance: 150.284 0.160 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 84: @@ -83217,7 +83214,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -83247,9 +83244,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.6 +84: Time: 0.012 0.012 99.4 84: (ns/day) (hour/ns) -84: Performance: 202.911 0.118 +84: Performance: 122.477 0.196 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 84: @@ -83271,7 +83268,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -83301,12 +83298,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.009 99.7 +84: Time: 0.008 0.009 99.0 84: (ns/day) (hour/ns) -84: Performance: 172.546 0.139 +84: Performance: 172.522 0.139 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (62 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (101 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -83321,7 +83318,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -83351,9 +83348,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.7 +84: Time: 0.010 0.011 99.4 84: (ns/day) (hour/ns) -84: Performance: 197.095 0.122 +84: Performance: 139.386 0.172 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -83367,7 +83364,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -83397,9 +83394,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.6 +84: Time: 0.007 0.007 99.2 84: (ns/day) (hour/ns) -84: Performance: 290.047 0.083 +84: Performance: 218.554 0.110 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -83423,7 +83420,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -83453,9 +83450,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.5 +84: Time: 0.007 0.007 99.3 84: (ns/day) (hour/ns) -84: Performance: 346.295 0.069 +84: Performance: 213.628 0.112 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -83480,7 +83477,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -83510,9 +83507,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.7 +84: Time: 0.008 0.008 99.4 84: (ns/day) (hour/ns) -84: Performance: 211.806 0.113 +84: Performance: 175.781 0.137 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 84: @@ -83537,7 +83534,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -83567,9 +83564,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.6 +84: Time: 0.010 0.010 99.5 84: (ns/day) (hour/ns) -84: Performance: 257.776 0.093 +84: Performance: 141.920 0.169 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 84: @@ -83594,7 +83591,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -83624,12 +83621,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.6 +84: Time: 0.009 0.009 99.4 84: (ns/day) (hour/ns) -84: Performance: 240.048 0.100 +84: Performance: 168.608 0.142 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (58 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (99 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -83652,7 +83649,7 @@ 84: There were 2 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -83682,9 +83679,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.7 +84: Time: 0.010 0.010 99.4 84: (ns/day) (hour/ns) -84: Performance: 183.717 0.131 +84: Performance: 153.264 0.157 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -83706,7 +83703,7 @@ 84: There were 2 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -83736,9 +83733,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.6 +84: Time: 0.006 0.006 99.3 84: (ns/day) (hour/ns) -84: Performance: 261.020 0.092 +84: Performance: 229.582 0.105 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -83762,7 +83759,7 @@ 84: There were 2 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -83792,9 +83789,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.5 +84: Time: 0.007 0.007 99.3 84: (ns/day) (hour/ns) -84: Performance: 318.245 0.075 +84: Performance: 217.098 0.111 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -83819,7 +83816,7 @@ 84: There were 2 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -83849,9 +83846,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.7 +84: Time: 0.009 0.009 99.4 84: (ns/day) (hour/ns) -84: Performance: 212.456 0.113 +84: Performance: 163.346 0.147 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 84: @@ -83876,7 +83873,7 @@ 84: There were 2 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -83906,9 +83903,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.6 +84: Time: 0.010 0.010 99.4 84: (ns/day) (hour/ns) -84: Performance: 255.722 0.094 +84: Performance: 144.030 0.167 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 84: @@ -83933,7 +83930,7 @@ 84: There were 2 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -83963,12 +83960,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.7 +84: Time: 0.009 0.009 99.4 84: (ns/day) (hour/ns) -84: Performance: 181.013 0.133 +84: Performance: 154.727 0.155 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (62 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (93 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -83983,7 +83980,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -84013,9 +84010,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.7 +84: Time: 0.011 0.011 99.5 84: (ns/day) (hour/ns) -84: Performance: 186.273 0.129 +84: Performance: 137.836 0.174 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -84029,7 +84026,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -84059,9 +84056,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.5 +84: Time: 0.006 0.006 99.2 84: (ns/day) (hour/ns) -84: Performance: 320.965 0.075 +84: Performance: 230.234 0.104 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -84077,7 +84074,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -84107,9 +84104,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.6 +84: Time: 0.010 0.010 99.4 84: (ns/day) (hour/ns) -84: Performance: 274.622 0.087 +84: Performance: 143.637 0.167 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -84126,7 +84123,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -84156,9 +84153,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.7 +84: Time: 0.008 0.008 99.3 84: (ns/day) (hour/ns) -84: Performance: 213.895 0.112 +84: Performance: 177.339 0.135 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 84: @@ -84175,7 +84172,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -84205,9 +84202,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.7 +84: Time: 0.009 0.009 99.4 84: (ns/day) (hour/ns) -84: Performance: 206.496 0.116 +84: Performance: 163.558 0.147 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 84: @@ -84224,7 +84221,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -84254,12 +84251,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.7 +84: Time: 0.009 0.009 99.4 84: (ns/day) (hour/ns) -84: Performance: 220.415 0.109 +84: Performance: 169.280 0.142 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (61 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (93 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -84274,7 +84271,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -84304,9 +84301,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.007 99.4 +84: Time: 0.009 0.009 99.4 84: (ns/day) (hour/ns) -84: Performance: 225.836 0.106 +84: Performance: 160.153 0.150 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -84320,7 +84317,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -84350,9 +84347,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.3 +84: Time: 0.007 0.007 99.3 84: (ns/day) (hour/ns) -84: Performance: 286.526 0.084 +84: Performance: 222.984 0.108 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -84368,7 +84365,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -84398,9 +84395,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.5 +84: Time: 0.006 0.006 99.2 84: (ns/day) (hour/ns) -84: Performance: 194.512 0.123 +84: Performance: 234.065 0.103 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -84417,7 +84414,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -84447,9 +84444,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.4 +84: Time: 0.010 0.010 99.4 84: (ns/day) (hour/ns) -84: Performance: 237.348 0.101 +84: Performance: 146.301 0.164 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 84: @@ -84466,7 +84463,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -84496,9 +84493,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.6 +84: Time: 0.008 0.008 99.1 84: (ns/day) (hour/ns) -84: Performance: 211.523 0.113 +84: Performance: 182.002 0.132 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 84: @@ -84515,7 +84512,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -84545,12 +84542,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.5 +84: Time: 0.010 0.010 99.0 84: (ns/day) (hour/ns) -84: Performance: 216.412 0.111 +84: Performance: 143.196 0.168 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (62 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (90 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -84570,7 +84567,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -84599,9 +84596,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.7 +84: Time: 0.021 0.021 99.8 84: (ns/day) (hour/ns) -84: Performance: 227.689 0.105 +84: Performance: 70.317 0.341 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -84620,7 +84617,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -84649,9 +84646,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.6 +84: Time: 0.008 0.008 99.4 84: (ns/day) (hour/ns) -84: Performance: 275.691 0.087 +84: Performance: 180.976 0.133 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -84680,7 +84677,7 @@ 84: 84: 84: There were 4 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -84709,9 +84706,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.011 0.011 99.8 +84: Time: 0.281 0.281 100.0 84: (ns/day) (hour/ns) -84: Performance: 127.938 0.188 +84: Performance: 5.225 4.594 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -84741,7 +84738,7 @@ 84: 84: 84: There were 4 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -84770,9 +84767,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.116 0.117 100.0 +84: Time: 0.013 0.013 98.3 84: (ns/day) (hour/ns) -84: Performance: 12.606 1.904 +84: Performance: 109.473 0.219 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 84: @@ -84802,7 +84799,7 @@ 84: 84: 84: There were 4 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -84831,9 +84828,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.8 +84: Time: 0.015 0.015 99.5 84: (ns/day) (hour/ns) -84: Performance: 177.401 0.135 +84: Performance: 96.493 0.249 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 84: @@ -84863,7 +84860,7 @@ 84: 84: 84: There were 4 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -84892,12 +84889,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.8 +84: Time: 0.015 0.015 99.7 84: (ns/day) (hour/ns) -84: Performance: 161.458 0.149 +84: Performance: 99.963 0.240 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (180 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (395 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -84925,7 +84922,7 @@ 84: There were 3 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -84954,9 +84951,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.012 0.012 99.8 +84: Time: 0.014 0.015 99.6 84: (ns/day) (hour/ns) -84: Performance: 121.202 0.198 +84: Performance: 101.222 0.237 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -84983,7 +84980,7 @@ 84: There were 3 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -85012,9 +85009,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.6 +84: Time: 0.015 0.015 99.4 84: (ns/day) (hour/ns) -84: Performance: 194.077 0.124 +84: Performance: 95.339 0.252 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -85043,7 +85040,7 @@ 84: There were 3 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -85072,9 +85069,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.8 +84: Time: 0.016 0.016 99.4 84: (ns/day) (hour/ns) -84: Performance: 168.672 0.142 +84: Performance: 89.340 0.269 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -85104,7 +85101,7 @@ 84: There were 3 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -85133,9 +85130,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.010 0.010 99.8 +84: Time: 0.019 0.019 99.7 84: (ns/day) (hour/ns) -84: Performance: 154.050 0.156 +84: Performance: 77.322 0.310 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 84: @@ -85165,7 +85162,7 @@ 84: There were 3 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -85194,9 +85191,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.8 +84: Time: 0.015 0.015 99.4 84: (ns/day) (hour/ns) -84: Performance: 169.126 0.142 +84: Performance: 95.358 0.252 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 84: @@ -85226,7 +85223,7 @@ 84: There were 3 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -85255,12 +85252,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.8 +84: Time: 0.016 0.016 98.3 84: (ns/day) (hour/ns) -84: Performance: 172.846 0.139 +84: Performance: 92.514 0.259 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (78 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (148 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -85280,7 +85277,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -85309,9 +85306,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.010 0.010 99.8 +84: Time: 0.014 0.014 99.6 84: (ns/day) (hour/ns) -84: Performance: 142.392 0.169 +84: Performance: 103.163 0.233 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -85330,7 +85327,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -85359,9 +85356,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.7 +84: Time: 0.015 0.015 99.6 84: (ns/day) (hour/ns) -84: Performance: 205.524 0.117 +84: Performance: 98.381 0.244 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -85382,7 +85379,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -85411,9 +85408,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.8 +84: Time: 0.013 0.013 97.6 84: (ns/day) (hour/ns) -84: Performance: 199.256 0.120 +84: Performance: 109.875 0.218 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -85435,7 +85432,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -85464,9 +85461,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.8 +84: Time: 0.012 0.012 99.6 84: (ns/day) (hour/ns) -84: Performance: 157.964 0.152 +84: Performance: 126.735 0.189 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 84: @@ -85488,7 +85485,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -85517,9 +85514,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.8 +84: Time: 0.018 0.018 99.7 84: (ns/day) (hour/ns) -84: Performance: 161.938 0.148 +84: Performance: 82.341 0.291 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 84: @@ -85541,7 +85538,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -85570,12 +85567,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.6 +84: Time: 0.013 0.013 99.6 84: (ns/day) (hour/ns) -84: Performance: 162.557 0.148 +84: Performance: 111.431 0.215 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (75 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (135 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -85590,7 +85587,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -85620,9 +85617,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.6 +84: Time: 0.011 0.011 99.4 84: (ns/day) (hour/ns) -84: Performance: 169.536 0.142 +84: Performance: 131.199 0.183 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -85636,7 +85633,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -85666,9 +85663,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.4 +84: Time: 0.008 0.008 99.2 84: (ns/day) (hour/ns) -84: Performance: 299.465 0.080 +84: Performance: 193.231 0.124 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -85692,7 +85689,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -85722,9 +85719,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.5 +84: Time: 0.007 0.007 99.1 84: (ns/day) (hour/ns) -84: Performance: 271.991 0.088 +84: Performance: 204.834 0.117 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -85749,7 +85746,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -85779,9 +85776,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.6 +84: Time: 0.020 0.020 99.6 84: (ns/day) (hour/ns) -84: Performance: 187.110 0.128 +84: Performance: 73.231 0.328 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 84: @@ -85806,7 +85803,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -85836,9 +85833,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.009 99.7 +84: Time: 0.012 0.012 99.0 84: (ns/day) (hour/ns) -84: Performance: 172.397 0.139 +84: Performance: 124.726 0.192 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 84: @@ -85863,7 +85860,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -85893,12 +85890,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.010 0.010 99.7 +84: Time: 0.017 0.017 99.5 84: (ns/day) (hour/ns) -84: Performance: 145.706 0.165 +84: Performance: 85.270 0.281 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (68 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (122 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -85921,7 +85918,7 @@ 84: There were 2 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -85951,9 +85948,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.010 0.010 99.7 +84: Time: 0.014 0.014 99.3 84: (ns/day) (hour/ns) -84: Performance: 151.847 0.158 +84: Performance: 105.158 0.228 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -85975,7 +85972,7 @@ 84: There were 2 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -86005,9 +86002,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.6 +84: Time: 0.012 0.012 97.8 84: (ns/day) (hour/ns) -84: Performance: 204.705 0.117 +84: Performance: 121.470 0.198 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -86031,7 +86028,7 @@ 84: There were 2 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -86061,9 +86058,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.6 +84: Time: 0.021 0.021 99.7 84: (ns/day) (hour/ns) -84: Performance: 213.347 0.112 +84: Performance: 70.110 0.342 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -86088,7 +86085,7 @@ 84: There were 2 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -86118,9 +86115,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.7 +84: Time: 0.014 0.014 99.5 84: (ns/day) (hour/ns) -84: Performance: 179.982 0.133 +84: Performance: 103.885 0.231 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 84: @@ -86145,7 +86142,7 @@ 84: There were 2 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -86175,9 +86172,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.6 +84: Time: 0.011 0.011 99.4 84: (ns/day) (hour/ns) -84: Performance: 166.413 0.144 +84: Performance: 133.958 0.179 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 84: @@ -86202,7 +86199,7 @@ 84: There were 2 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -86232,12 +86229,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.6 +84: Time: 0.024 0.025 99.7 84: (ns/day) (hour/ns) -84: Performance: 173.221 0.139 +84: Performance: 59.803 0.401 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (73 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (148 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -86252,7 +86249,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -86282,9 +86279,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.010 0.010 99.7 +84: Time: 0.021 0.021 99.6 84: (ns/day) (hour/ns) -84: Performance: 152.516 0.157 +84: Performance: 71.161 0.337 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -86298,7 +86295,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -86328,9 +86325,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.3 +84: Time: 0.012 0.012 99.4 84: (ns/day) (hour/ns) -84: Performance: 218.500 0.110 +84: Performance: 118.500 0.203 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -86346,7 +86343,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -86376,9 +86373,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.7 +84: Time: 0.012 0.012 99.4 84: (ns/day) (hour/ns) -84: Performance: 201.722 0.119 +84: Performance: 126.941 0.189 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -86395,7 +86392,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -86425,9 +86422,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.014 0.014 99.8 +84: Time: 0.034 0.034 99.8 84: (ns/day) (hour/ns) -84: Performance: 101.595 0.236 +84: Performance: 43.605 0.550 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 84: @@ -86444,7 +86441,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -86474,9 +86471,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.7 +84: Time: 0.019 0.019 99.6 84: (ns/day) (hour/ns) -84: Performance: 162.682 0.148 +84: Performance: 75.740 0.317 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 84: @@ -86493,7 +86490,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -86523,12 +86520,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.013 0.013 99.8 +84: Time: 0.016 0.016 99.6 84: (ns/day) (hour/ns) -84: Performance: 111.345 0.216 +84: Performance: 92.051 0.261 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (83 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (166 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -86543,7 +86540,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -86573,9 +86570,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.7 +84: Time: 0.018 0.018 99.6 84: (ns/day) (hour/ns) -84: Performance: 160.353 0.150 +84: Performance: 81.512 0.294 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -86589,7 +86586,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -86619,9 +86616,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.6 +84: Time: 0.017 0.017 99.5 84: (ns/day) (hour/ns) -84: Performance: 210.331 0.114 +84: Performance: 83.984 0.286 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -86645,7 +86642,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -86675,9 +86672,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.6 +84: Time: 0.017 0.017 99.6 84: (ns/day) (hour/ns) -84: Performance: 194.881 0.123 +84: Performance: 86.426 0.278 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -86702,7 +86699,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -86732,9 +86729,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.7 +84: Time: 0.020 0.020 99.6 84: (ns/day) (hour/ns) -84: Performance: 168.207 0.143 +84: Performance: 71.925 0.334 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 84: @@ -86759,7 +86756,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -86789,9 +86786,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.6 +84: Time: 0.015 0.016 99.5 84: (ns/day) (hour/ns) -84: Performance: 169.261 0.142 +84: Performance: 94.409 0.254 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 84: @@ -86816,7 +86813,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -86846,12 +86843,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.010 0.010 99.7 +84: Time: 0.015 0.015 99.5 84: (ns/day) (hour/ns) -84: Performance: 142.359 0.169 +84: Performance: 97.345 0.247 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (74 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (159 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: @@ -86876,7 +86873,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 4 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -86906,9 +86903,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.6 +84: Time: 0.204 0.204 99.9 84: (ns/day) (hour/ns) -84: Performance: 156.293 0.154 +84: Performance: 7.211 3.328 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -86932,7 +86929,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 4 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -86962,9 +86959,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.008 99.6 +84: Time: 0.015 0.015 99.4 84: (ns/day) (hour/ns) -84: Performance: 195.153 0.123 +84: Performance: 98.792 0.243 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -86998,7 +86995,7 @@ 84: 84: 84: There were 5 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -87028,9 +87025,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.011 0.011 99.7 +84: Time: 0.016 0.016 99.5 84: (ns/day) (hour/ns) -84: Performance: 127.903 0.188 +84: Performance: 93.219 0.257 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -87065,7 +87062,7 @@ 84: 84: 84: There were 5 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -87095,9 +87092,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.6 +84: Time: 0.016 0.016 99.5 84: (ns/day) (hour/ns) -84: Performance: 166.107 0.144 +84: Performance: 92.256 0.260 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 84: @@ -87132,7 +87129,7 @@ 84: 84: 84: There were 5 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -87162,9 +87159,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.011 0.011 99.7 +84: Time: 0.014 0.014 99.4 84: (ns/day) (hour/ns) -84: Performance: 130.557 0.184 +84: Performance: 101.744 0.236 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 84: @@ -87199,7 +87196,7 @@ 84: 84: 84: There were 5 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -87229,12 +87226,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.6 +84: Time: 0.017 0.017 99.5 84: (ns/day) (hour/ns) -84: Performance: 160.990 0.149 +84: Performance: 85.217 0.282 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (81 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (329 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: @@ -87249,7 +87246,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -87279,9 +87276,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.7 +84: Time: 0.033 0.033 99.7 84: (ns/day) (hour/ns) -84: Performance: 163.658 0.147 +84: Performance: 45.057 0.533 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -87295,7 +87292,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -87325,9 +87322,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.5 +84: Time: 0.018 0.018 99.5 84: (ns/day) (hour/ns) -84: Performance: 200.547 0.120 +84: Performance: 79.584 0.302 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -87343,7 +87340,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -87373,9 +87370,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.6 +84: Time: 0.013 0.013 99.4 84: (ns/day) (hour/ns) -84: Performance: 221.636 0.108 +84: Performance: 114.928 0.209 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -87392,7 +87389,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -87422,9 +87419,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.010 0.010 99.7 +84: Time: 0.035 0.035 99.6 84: (ns/day) (hour/ns) -84: Performance: 148.502 0.162 +84: Performance: 42.038 0.571 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 84: @@ -87441,7 +87438,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -87471,9 +87468,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.7 +84: Time: 0.017 0.017 99.5 84: (ns/day) (hour/ns) -84: Performance: 155.960 0.154 +84: Performance: 87.429 0.275 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 84: @@ -87490,7 +87487,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 84: @@ -87520,18 +87517,18 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.6 +84: Time: 0.027 0.027 99.7 84: (ns/day) (hour/ns) -84: Performance: 161.814 0.148 +84: Performance: 53.478 0.449 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (75 ms) -84: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (1770 ms total) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (201 ms) +84: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (3588 ms total) 84: 84: [----------] Global test environment tear-down -84: [==========] 25 tests from 1 test suite ran. (1788 ms total) +84: [==========] 25 tests from 1 test suite ran. (3659 ms total) 84: [ PASSED ] 25 tests. -84/92 Test #84: MdrunCoordinationCouplingTests1Rank ....... Passed 1.80 sec +84/92 Test #84: MdrunCoordinationCouplingTests1Rank ....... Passed 3.68 sec test 85 Start 85: MdrunCoordinationCouplingTests2Ranks @@ -87560,7 +87557,7 @@ 85: 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -87594,18 +87591,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.9%. -85: The balanceable part of the MD step is 53%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.6%. +85: Average load imbalance: 0.8%. +85: The balanceable part of the MD step is 50%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.4%. 85: 85: 85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.017 0.009 199.1 +85: Time: 0.029 0.015 198.8 85: (ns/day) (hour/ns) -85: Performance: 172.079 0.139 +85: Performance: 100.581 0.239 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -87624,7 +87621,7 @@ 85: 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -87658,18 +87655,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 0.5%. -85: The balanceable part of the MD step is 49%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.2%. +85: Average load imbalance: 1.2%. +85: The balanceable part of the MD step is 45%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.5%. 85: 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 198.6 +85: Time: 0.020 0.010 198.5 85: (ns/day) (hour/ns) -85: Performance: 282.331 0.085 +85: Performance: 147.800 0.162 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -87698,7 +87695,7 @@ 85: 85: 85: There were 4 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -87731,20 +87728,19 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 7.2%. -85: The balanceable part of the MD step is 41%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 3.0%. -85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +85: DLB was off during the run due to low measured imbalance. +85: Average load imbalance: 1.2%. +85: The balanceable part of the MD step is 43%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.5%. 85: 85: 85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 198.8 +85: Time: 0.015 0.008 197.9 85: (ns/day) (hour/ns) -85: Performance: 248.031 0.097 +85: Performance: 187.912 0.128 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -87774,7 +87770,7 @@ 85: 85: 85: There were 4 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -87807,20 +87803,19 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 5.3%. -85: The balanceable part of the MD step is 38%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 2.0%. -85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +85: DLB was off during the run due to low measured imbalance. +85: Average load imbalance: 1.3%. +85: The balanceable part of the MD step is 40%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.5%. 85: 85: 85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.006 198.8 +85: Time: 0.020 0.010 198.4 85: (ns/day) (hour/ns) -85: Performance: 230.803 0.104 +85: Performance: 147.068 0.163 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: @@ -87850,7 +87845,7 @@ 85: 85: 85: There were 4 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -87884,18 +87879,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.3%. -85: The balanceable part of the MD step is 37%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.5%. +85: Average load imbalance: 2.2%. +85: The balanceable part of the MD step is 39%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.9%. 85: 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 198.7 +85: Time: 0.019 0.010 198.5 85: (ns/day) (hour/ns) -85: Performance: 251.684 0.095 +85: Performance: 151.028 0.159 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: @@ -87925,7 +87920,7 @@ 85: 85: 85: There were 4 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -87959,21 +87954,21 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 5.4%. -85: The balanceable part of the MD step is 37%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 2.0%. +85: Average load imbalance: 2.0%. +85: The balanceable part of the MD step is 31%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.6%. 85: 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 198.8 +85: Time: 0.024 0.012 198.2 85: (ns/day) (hour/ns) -85: Performance: 209.912 0.114 +85: Performance: 121.875 0.197 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (64 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (115 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -88001,7 +87996,7 @@ 85: There were 3 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -88035,18 +88030,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.4%. +85: Average load imbalance: 1.7%. 85: The balanceable part of the MD step is 52%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.8%. +85: Part of the total run time spent waiting due to load imbalance: 0.9%. 85: 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.007 198.7 +85: Time: 0.025 0.013 198.7 85: (ns/day) (hour/ns) -85: Performance: 225.024 0.107 +85: Performance: 116.391 0.206 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -88073,7 +88068,7 @@ 85: There were 3 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -88107,18 +88102,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.6%. -85: The balanceable part of the MD step is 50%, load imbalance is computed from this. +85: Average load imbalance: 2.9%. +85: The balanceable part of the MD step is 46%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 1.3%. 85: 85: -85: NOTE: 44 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.008 0.004 198.2 +85: Time: 0.016 0.008 198.1 85: (ns/day) (hour/ns) -85: Performance: 349.191 0.069 +85: Performance: 180.504 0.133 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -88147,7 +88142,7 @@ 85: There were 3 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -88180,19 +88175,20 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.6%. -85: The balanceable part of the MD step is 44%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.6%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 12.6%. +85: The balanceable part of the MD step is 33%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 4.1%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 44 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 198.5 +85: Time: 0.016 0.008 198.0 85: (ns/day) (hour/ns) -85: Performance: 215.669 0.111 +85: Performance: 181.782 0.132 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -88222,7 +88218,7 @@ 85: There were 3 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -88256,8 +88252,8 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 0.9%. -85: The balanceable part of the MD step is 44%, load imbalance is computed from this. +85: Average load imbalance: 0.8%. +85: The balanceable part of the MD step is 46%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 0.4%. 85: 85: @@ -88265,9 +88261,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.007 198.4 +85: Time: 0.019 0.010 198.0 85: (ns/day) (hour/ns) -85: Performance: 218.422 0.110 +85: Performance: 150.640 0.159 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 85: @@ -88297,7 +88293,7 @@ 85: There were 3 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -88330,20 +88326,19 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 11.3%. -85: The balanceable part of the MD step is 39%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 4.4%. -85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +85: DLB was off during the run due to low measured imbalance. +85: Average load imbalance: 1.5%. +85: The balanceable part of the MD step is 40%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.6%. 85: 85: 85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.026 0.013 199.0 +85: Time: 0.034 0.017 199.1 85: (ns/day) (hour/ns) -85: Performance: 113.342 0.212 +85: Performance: 85.628 0.280 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 85: @@ -88373,7 +88368,7 @@ 85: There were 3 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -88407,21 +88402,21 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.9%. -85: The balanceable part of the MD step is 43%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.2%. +85: Average load imbalance: 0.8%. +85: The balanceable part of the MD step is 38%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.3%. 85: 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.018 0.009 198.6 +85: Time: 0.019 0.010 198.4 85: (ns/day) (hour/ns) -85: Performance: 161.853 0.148 +85: Performance: 149.498 0.161 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (71 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (114 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -88441,7 +88436,7 @@ 85: 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -88475,18 +88470,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.3%. -85: The balanceable part of the MD step is 53%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.8%. +85: Average load imbalance: 0.1%. +85: The balanceable part of the MD step is 49%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.1%. 85: 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 44 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 198.8 +85: Time: 0.022 0.011 197.6 85: (ns/day) (hour/ns) -85: Performance: 208.841 0.115 +85: Performance: 133.679 0.180 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -88505,7 +88500,7 @@ 85: 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -88539,18 +88534,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.6%. -85: The balanceable part of the MD step is 46%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.7%. +85: Average load imbalance: 0.5%. +85: The balanceable part of the MD step is 45%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.2%. 85: 85: 85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.009 0.005 198.3 +85: Time: 0.017 0.009 198.5 85: (ns/day) (hour/ns) -85: Performance: 309.983 0.077 +85: Performance: 168.804 0.142 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -88571,7 +88566,7 @@ 85: 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -88605,18 +88600,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 4.3%. -85: The balanceable part of the MD step is 43%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.9%. +85: Average load imbalance: 1.0%. +85: The balanceable part of the MD step is 46%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.5%. 85: 85: 85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 198.3 +85: Time: 0.015 0.007 197.4 85: (ns/day) (hour/ns) -85: Performance: 241.171 0.100 +85: Performance: 197.975 0.121 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -88638,7 +88633,7 @@ 85: 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -88671,19 +88666,20 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 4.7%. -85: The balanceable part of the MD step is 42%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 2.0%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 9.1%. +85: The balanceable part of the MD step is 36%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 3.3%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 198.7 +85: Time: 0.018 0.009 198.6 85: (ns/day) (hour/ns) -85: Performance: 215.135 0.112 +85: Performance: 161.028 0.149 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 85: @@ -88705,7 +88701,7 @@ 85: 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -88739,18 +88735,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 4.3%. -85: The balanceable part of the MD step is 42%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.8%. +85: Average load imbalance: 1.2%. +85: The balanceable part of the MD step is 31%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.4%. 85: 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 198.7 +85: Time: 0.019 0.010 198.3 85: (ns/day) (hour/ns) -85: Performance: 234.288 0.102 +85: Performance: 149.855 0.160 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 85: @@ -88772,7 +88768,7 @@ 85: 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -88806,21 +88802,21 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.1%. -85: The balanceable part of the MD step is 43%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.3%. +85: Average load imbalance: 3.7%. +85: The balanceable part of the MD step is 39%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.4%. 85: 85: 85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.006 198.6 +85: Time: 0.023 0.012 198.8 85: (ns/day) (hour/ns) -85: Performance: 226.372 0.106 +85: Performance: 127.013 0.189 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (63 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (103 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -88840,7 +88836,7 @@ 85: 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -88874,18 +88870,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.3%. -85: The balanceable part of the MD step is 53%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.7%. +85: Average load imbalance: 0.7%. +85: The balanceable part of the MD step is 57%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.4%. 85: 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.007 198.8 +85: Time: 0.031 0.016 199.0 85: (ns/day) (hour/ns) -85: Performance: 197.003 0.122 +85: Performance: 93.625 0.256 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -88904,7 +88900,7 @@ 85: 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -88938,18 +88934,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.2%. -85: The balanceable part of the MD step is 48%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.0%. +85: Average load imbalance: 2.8%. +85: The balanceable part of the MD step is 45%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.3%. 85: 85: 85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 198.4 +85: Time: 0.018 0.009 198.5 85: (ns/day) (hour/ns) -85: Performance: 299.910 0.080 +85: Performance: 164.883 0.146 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -88970,7 +88966,7 @@ 85: 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -89003,20 +88999,19 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 5.6%. -85: The balanceable part of the MD step is 45%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 2.5%. -85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +85: DLB was off during the run due to low measured imbalance. +85: Average load imbalance: 2.0%. +85: The balanceable part of the MD step is 39%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.8%. 85: 85: 85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 198.3 +85: Time: 0.015 0.008 198.3 85: (ns/day) (hour/ns) -85: Performance: 297.520 0.081 +85: Performance: 191.445 0.125 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -89038,7 +89033,7 @@ 85: 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -89072,18 +89067,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 4.1%. -85: The balanceable part of the MD step is 47%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.9%. +85: Average load imbalance: 1.8%. +85: The balanceable part of the MD step is 39%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.7%. 85: 85: -85: NOTE: 49 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.037 0.019 199.3 +85: Time: 0.023 0.012 198.6 85: (ns/day) (hour/ns) -85: Performance: 78.590 0.305 +85: Performance: 125.027 0.192 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 85: @@ -89105,7 +89100,7 @@ 85: 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -89139,18 +89134,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 4.1%. +85: Average load imbalance: 1.8%. 85: The balanceable part of the MD step is 42%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.7%. +85: Part of the total run time spent waiting due to load imbalance: 0.8%. 85: 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 50 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.016 0.008 199.0 +85: Time: 2.122 1.061 200.0 85: (ns/day) (hour/ns) -85: Performance: 178.124 0.135 +85: Performance: 1.384 17.339 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 85: @@ -89172,7 +89167,7 @@ 85: 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -89206,21 +89201,21 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.5%. -85: The balanceable part of the MD step is 43%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.1%. +85: Average load imbalance: 0.6%. +85: The balanceable part of the MD step is 45%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.3%. 85: 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 50 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.006 198.7 +85: Time: 4.312 2.156 200.0 85: (ns/day) (hour/ns) -85: Performance: 226.968 0.106 +85: Performance: 0.681 35.234 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (76 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (3838 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -89235,7 +89230,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -89267,13 +89262,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 50 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.016 0.008 199.0 +85: Time: 2.013 1.007 200.0 85: (ns/day) (hour/ns) -85: Performance: 177.319 0.135 +85: Performance: 1.459 16.452 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -89287,7 +89282,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -89319,13 +89314,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 60 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.008 199.0 +85: Time: 0.054 0.027 198.7 85: (ns/day) (hour/ns) -85: Performance: 190.636 0.126 +85: Performance: 54.499 0.440 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -89349,7 +89344,7 @@ 85: 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -89381,13 +89376,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 60 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.027 0.014 199.5 +85: Time: 0.097 0.067 146.2 85: (ns/day) (hour/ns) -85: Performance: 108.163 0.222 +85: Performance: 22.045 1.089 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -89412,7 +89407,7 @@ 85: 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -89444,13 +89439,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 57 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.007 198.9 +85: Time: 0.077 0.039 198.9 85: (ns/day) (hour/ns) -85: Performance: 201.001 0.119 +85: Performance: 37.703 0.637 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 85: @@ -89475,7 +89470,7 @@ 85: 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -89511,9 +89506,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.016 0.008 199.0 +85: Time: 0.031 0.015 198.3 85: (ns/day) (hour/ns) -85: Performance: 184.477 0.130 +85: Performance: 94.867 0.253 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 85: @@ -89538,7 +89533,7 @@ 85: 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -89570,16 +89565,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 198.7 +85: Time: 0.071 0.035 199.4 85: (ns/day) (hour/ns) -85: Performance: 235.285 0.102 +85: Performance: 41.434 0.579 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (77 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1547 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -89602,7 +89597,7 @@ 85: There were 2 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -89634,13 +89629,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 33 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 198.8 +85: Time: 0.116 0.058 199.1 85: (ns/day) (hour/ns) -85: Performance: 207.746 0.116 +85: Performance: 25.301 0.949 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -89662,7 +89657,7 @@ 85: There were 2 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -89694,13 +89689,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 59 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.009 0.004 197.9 +85: Time: 0.081 0.054 148.9 85: (ns/day) (hour/ns) -85: Performance: 339.193 0.071 +85: Performance: 27.026 0.888 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -89724,7 +89719,7 @@ 85: There were 2 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -89756,13 +89751,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 54 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.008 0.004 197.9 +85: Time: 0.054 0.027 199.2 85: (ns/day) (hour/ns) -85: Performance: 347.448 0.069 +85: Performance: 54.610 0.439 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -89787,7 +89782,7 @@ 85: There were 2 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -89819,13 +89814,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 70 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.006 198.6 +85: Time: 0.081 0.066 122.1 85: (ns/day) (hour/ns) -85: Performance: 231.745 0.104 +85: Performance: 22.122 1.085 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 85: @@ -89850,7 +89845,7 @@ 85: There were 2 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -89886,9 +89881,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 198.6 +85: Time: 0.030 0.015 198.2 85: (ns/day) (hour/ns) -85: Performance: 215.135 0.112 +85: Performance: 96.799 0.248 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 85: @@ -89913,7 +89908,7 @@ 85: There were 2 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -89945,16 +89940,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 68 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.007 198.6 +85: Time: 0.078 0.043 181.3 85: (ns/day) (hour/ns) -85: Performance: 220.482 0.109 +85: Performance: 34.322 0.699 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (62 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (618 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -89969,7 +89964,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -90001,13 +89996,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.007 198.8 +85: Time: 0.057 0.028 199.3 85: (ns/day) (hour/ns) -85: Performance: 200.903 0.119 +85: Performance: 51.631 0.465 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -90021,7 +90016,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -90053,13 +90048,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 54 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.011 0.006 198.4 +85: Time: 0.045 0.023 198.9 85: (ns/day) (hour/ns) -85: Performance: 265.388 0.090 +85: Performance: 64.588 0.372 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -90075,7 +90070,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -90107,13 +90102,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 50 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 197.6 +85: Time: 0.552 0.276 199.9 85: (ns/day) (hour/ns) -85: Performance: 282.447 0.085 +85: Performance: 5.319 4.512 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -90130,7 +90125,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -90162,13 +90157,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.006 198.5 +85: Time: 0.089 0.044 199.5 85: (ns/day) (hour/ns) -85: Performance: 230.959 0.104 +85: Performance: 33.024 0.727 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 85: @@ -90185,7 +90180,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -90217,13 +90212,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 50 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.006 198.6 +85: Time: 0.226 0.113 199.8 85: (ns/day) (hour/ns) -85: Performance: 229.890 0.104 +85: Performance: 12.969 1.851 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 85: @@ -90240,7 +90235,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -90272,16 +90267,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 198.7 +85: Time: 0.142 0.071 199.7 85: (ns/day) (hour/ns) -85: Performance: 211.981 0.113 +85: Performance: 20.682 1.160 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (64 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1041 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -90296,7 +90291,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -90328,13 +90323,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 198.7 +85: Time: 0.071 0.035 199.4 85: (ns/day) (hour/ns) -85: Performance: 212.834 0.113 +85: Performance: 41.428 0.579 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -90348,7 +90343,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -90380,13 +90375,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.009 0.005 198.1 +85: Time: 0.073 0.036 199.3 85: (ns/day) (hour/ns) -85: Performance: 323.153 0.074 +85: Performance: 40.260 0.596 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -90402,7 +90397,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -90434,13 +90429,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.008 0.004 197.1 +85: Time: 0.047 0.024 198.9 85: (ns/day) (hour/ns) -85: Performance: 349.944 0.069 +85: Performance: 62.011 0.387 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -90457,7 +90452,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -90489,13 +90484,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.006 198.6 +85: Time: 0.078 0.039 199.2 85: (ns/day) (hour/ns) -85: Performance: 227.879 0.105 +85: Performance: 37.402 0.642 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 85: @@ -90512,7 +90507,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -90544,13 +90539,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 54 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.011 0.006 198.4 +85: Time: 1.095 0.549 199.4 85: (ns/day) (hour/ns) -85: Performance: 253.538 0.095 +85: Performance: 2.675 8.974 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 85: @@ -90567,7 +90562,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -90599,16 +90594,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 64 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 198.6 +85: Time: 0.053 0.030 177.9 85: (ns/day) (hour/ns) -85: Performance: 216.085 0.111 +85: Performance: 49.383 0.486 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (60 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1707 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -90628,7 +90623,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -90660,13 +90655,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.007 198.8 +85: Time: 0.079 0.040 199.1 85: (ns/day) (hour/ns) -85: Performance: 223.696 0.107 +85: Performance: 37.117 0.647 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -90685,7 +90680,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -90717,13 +90712,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.009 0.005 197.4 +85: Time: 0.067 0.034 199.4 85: (ns/day) (hour/ns) -85: Performance: 312.911 0.077 +85: Performance: 43.553 0.551 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -90752,7 +90747,7 @@ 85: 85: 85: There were 4 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -90784,13 +90779,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 50 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 198.5 +85: Time: 0.069 0.034 199.2 85: (ns/day) (hour/ns) -85: Performance: 277.742 0.086 +85: Performance: 42.646 0.563 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -90820,7 +90815,7 @@ 85: 85: 85: There were 4 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -90852,13 +90847,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 56 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.007 198.8 +85: Time: 0.053 0.031 169.6 85: (ns/day) (hour/ns) -85: Performance: 219.320 0.109 +85: Performance: 47.147 0.509 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 85: @@ -90888,7 +90883,7 @@ 85: 85: 85: There were 4 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -90920,13 +90915,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.006 198.8 +85: Time: 0.095 0.048 199.4 85: (ns/day) (hour/ns) -85: Performance: 230.402 0.104 +85: Performance: 30.847 0.778 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 85: @@ -90956,7 +90951,7 @@ 85: 85: 85: There were 4 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -90992,12 +90987,12 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.011 0.005 198.6 +85: Time: 0.045 0.023 195.3 85: (ns/day) (hour/ns) -85: Performance: 268.963 0.089 +85: Performance: 63.189 0.380 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (61 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (535 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -91025,7 +91020,7 @@ 85: There were 3 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -91061,9 +91056,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 198.6 +85: Time: 0.501 0.251 199.9 85: (ns/day) (hour/ns) -85: Performance: 234.734 0.102 +85: Performance: 5.860 4.095 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -91090,7 +91085,7 @@ 85: There were 3 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -91122,13 +91117,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 50 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 198.3 +85: Time: 0.773 0.386 199.9 85: (ns/day) (hour/ns) -85: Performance: 298.746 0.080 +85: Performance: 3.801 6.315 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -91157,7 +91152,7 @@ 85: There were 3 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -91189,13 +91184,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 50 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.009 0.005 198.3 +85: Time: 1.768 0.884 200.0 85: (ns/day) (hour/ns) -85: Performance: 322.139 0.075 +85: Performance: 1.661 14.451 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -91225,7 +91220,7 @@ 85: There were 3 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -91257,13 +91252,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.018 0.009 199.1 +85: Time: 0.112 0.056 199.5 85: (ns/day) (hour/ns) -85: Performance: 162.486 0.148 +85: Performance: 26.266 0.914 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 85: @@ -91293,7 +91288,7 @@ 85: There were 3 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -91325,13 +91320,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.006 198.7 +85: Time: 0.064 0.032 198.7 85: (ns/day) (hour/ns) -85: Performance: 229.796 0.104 +85: Performance: 45.596 0.526 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 85: @@ -91361,7 +91356,7 @@ 85: There were 3 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -91393,16 +91388,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 54 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.011 0.006 198.5 +85: Time: 1.116 0.590 189.2 85: (ns/day) (hour/ns) -85: Performance: 258.789 0.093 +85: Performance: 2.490 9.638 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (63 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (3893 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -91422,7 +91417,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -91454,13 +91449,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.007 198.9 +85: Time: 0.078 0.039 199.3 85: (ns/day) (hour/ns) -85: Performance: 197.982 0.121 +85: Performance: 37.590 0.638 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -91479,7 +91474,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -91511,13 +91506,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 58 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.009 0.005 198.2 +85: Time: 0.078 0.039 199.2 85: (ns/day) (hour/ns) -85: Performance: 316.390 0.076 +85: Performance: 37.457 0.641 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -91538,7 +91533,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -91570,13 +91565,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 80 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.009 0.005 198.2 +85: Time: 0.180 0.106 169.9 85: (ns/day) (hour/ns) -85: Performance: 322.747 0.074 +85: Performance: 13.890 1.728 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -91598,7 +91593,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -91630,13 +91625,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 64 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.006 198.7 +85: Time: 0.125 0.086 144.7 85: (ns/day) (hour/ns) -85: Performance: 228.221 0.105 +85: Performance: 16.992 1.412 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 85: @@ -91658,7 +91653,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -91690,13 +91685,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 198.4 +85: Time: 0.103 0.052 199.5 85: (ns/day) (hour/ns) -85: Performance: 283.761 0.085 +85: Performance: 28.358 0.846 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 85: @@ -91718,7 +91713,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -91750,16 +91745,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 198.4 +85: Time: 0.047 0.024 199.1 85: (ns/day) (hour/ns) -85: Performance: 281.473 0.085 +85: Performance: 61.663 0.389 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (59 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (731 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -91779,7 +91774,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -91811,13 +91806,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 53 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 198.6 +85: Time: 0.129 0.065 199.5 85: (ns/day) (hour/ns) -85: Performance: 239.414 0.100 +85: Performance: 22.641 1.060 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -91836,7 +91831,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -91868,13 +91863,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 62 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.009 0.004 197.9 +85: Time: 0.110 0.055 199.2 85: (ns/day) (hour/ns) -85: Performance: 335.289 0.072 +85: Performance: 26.681 0.900 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -91895,7 +91890,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -91927,13 +91922,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 62 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 198.1 +85: Time: 0.118 0.059 199.1 85: (ns/day) (hour/ns) -85: Performance: 291.550 0.082 +85: Performance: 24.798 0.968 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -91955,7 +91950,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -91987,13 +91982,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.007 198.6 +85: Time: 0.119 0.060 199.6 85: (ns/day) (hour/ns) -85: Performance: 222.585 0.108 +85: Performance: 24.641 0.974 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 85: @@ -92015,7 +92010,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -92047,13 +92042,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.006 198.7 +85: Time: 0.088 0.044 199.5 85: (ns/day) (hour/ns) -85: Performance: 228.331 0.105 +85: Performance: 33.463 0.717 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 85: @@ -92075,7 +92070,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -92107,16 +92102,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.011 0.006 198.3 +85: Time: 0.087 0.044 199.3 85: (ns/day) (hour/ns) -85: Performance: 265.801 0.090 +85: Performance: 33.642 0.713 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (60 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (855 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -92131,7 +92126,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -92163,13 +92158,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 52 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 198.8 +85: Time: 0.117 0.059 199.4 85: (ns/day) (hour/ns) -85: Performance: 235.654 0.102 +85: Performance: 25.063 0.958 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -92183,7 +92178,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -92215,13 +92210,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 53 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.008 0.004 198.4 +85: Time: 3.212 1.634 196.6 85: (ns/day) (hour/ns) -85: Performance: 347.928 0.069 +85: Performance: 0.899 26.703 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -92245,7 +92240,7 @@ 85: 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -92277,13 +92272,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 50 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.008 0.004 198.3 +85: Time: 3.091 1.546 200.0 85: (ns/day) (hour/ns) -85: Performance: 349.567 0.069 +85: Performance: 0.950 25.257 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -92308,7 +92303,7 @@ 85: 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -92340,13 +92335,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 51 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.011 0.006 198.8 +85: Time: 0.279 0.139 199.8 85: (ns/day) (hour/ns) -85: Performance: 258.246 0.093 +85: Performance: 10.531 2.279 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 85: @@ -92371,7 +92366,7 @@ 85: 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -92403,13 +92398,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 60 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.016 0.008 199.1 +85: Time: 0.081 0.050 161.4 85: (ns/day) (hour/ns) -85: Performance: 188.012 0.128 +85: Performance: 29.224 0.821 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 85: @@ -92434,7 +92429,7 @@ 85: 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -92466,16 +92461,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.011 0.006 198.1 +85: Time: 0.071 0.036 199.3 85: (ns/day) (hour/ns) -85: Performance: 254.533 0.094 +85: Performance: 41.056 0.585 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (60 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (5280 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -92498,7 +92493,7 @@ 85: There were 2 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -92530,13 +92525,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.007 198.8 +85: Time: 0.029 0.015 198.3 85: (ns/day) (hour/ns) -85: Performance: 223.924 0.107 +85: Performance: 99.189 0.242 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -92558,7 +92553,7 @@ 85: There were 2 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -92590,13 +92585,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 61 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.009 0.004 198.3 +85: Time: 0.033 0.017 198.4 85: (ns/day) (hour/ns) -85: Performance: 333.636 0.072 +85: Performance: 87.619 0.274 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -92620,7 +92615,7 @@ 85: There were 2 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -92652,13 +92647,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 37 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.008 0.004 198.2 +85: Time: 0.036 0.040 89.4 85: (ns/day) (hour/ns) -85: Performance: 370.473 0.065 +85: Performance: 36.635 0.655 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -92683,7 +92678,7 @@ 85: There were 2 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -92715,13 +92710,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 50 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.011 0.005 198.6 +85: Time: 0.053 0.027 199.1 85: (ns/day) (hour/ns) -85: Performance: 268.389 0.089 +85: Performance: 55.209 0.435 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 85: @@ -92746,7 +92741,7 @@ 85: There were 2 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -92778,13 +92773,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 198.6 +85: Time: 0.094 0.047 199.4 85: (ns/day) (hour/ns) -85: Performance: 277.855 0.086 +85: Performance: 31.151 0.770 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 85: @@ -92809,7 +92804,7 @@ 85: There were 2 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -92841,16 +92836,20 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 18 % of the run time was spent in domain decomposition, +85: 1 % of the run time was spent in pair search, +85: you might want to increase nstlist (this has no effect on accuracy) +85: +85: NOTE: 38 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.006 198.3 +85: Time: 0.041 0.021 198.9 85: (ns/day) (hour/ns) -85: Performance: 229.223 0.105 +85: Performance: 70.506 0.340 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (58 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (426 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -92865,7 +92864,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -92897,13 +92896,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.007 198.1 +85: Time: 0.074 0.037 199.4 85: (ns/day) (hour/ns) -85: Performance: 218.500 0.110 +85: Performance: 39.380 0.609 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -92917,7 +92916,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -92949,13 +92948,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.009 0.005 197.5 +85: Time: 0.048 0.024 198.7 85: (ns/day) (hour/ns) -85: Performance: 324.720 0.074 +85: Performance: 60.601 0.396 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -92971,7 +92970,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -93003,13 +93002,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.011 0.005 198.0 +85: Time: 0.034 0.017 198.8 85: (ns/day) (hour/ns) -85: Performance: 268.079 0.090 +85: Performance: 86.628 0.277 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -93026,7 +93025,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -93058,13 +93057,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 198.0 +85: Time: 0.086 0.043 199.2 85: (ns/day) (hour/ns) -85: Performance: 249.771 0.096 +85: Performance: 34.158 0.703 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 85: @@ -93081,7 +93080,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -93113,13 +93112,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 50 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.011 0.006 197.9 +85: Time: 0.063 0.032 199.0 85: (ns/day) (hour/ns) -85: Performance: 254.108 0.094 +85: Performance: 46.494 0.516 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 85: @@ -93136,7 +93135,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -93168,16 +93167,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 69 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.011 0.005 197.4 +85: Time: 0.085 0.046 182.5 85: (ns/day) (hour/ns) -85: Performance: 268.623 0.089 +85: Performance: 31.596 0.760 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (64 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (508 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -93192,7 +93191,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -93224,13 +93223,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 197.8 +85: Time: 0.079 0.040 199.4 85: (ns/day) (hour/ns) -85: Performance: 245.799 0.098 +85: Performance: 37.012 0.648 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -93244,7 +93243,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -93276,13 +93275,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 50 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 197.3 +85: Time: 0.045 0.022 199.0 85: (ns/day) (hour/ns) -85: Performance: 303.537 0.079 +85: Performance: 65.473 0.367 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -93298,7 +93297,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -93330,13 +93329,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.009 0.005 196.0 +85: Time: 0.050 0.025 198.6 85: (ns/day) (hour/ns) -85: Performance: 325.510 0.074 +85: Performance: 58.697 0.409 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -93353,7 +93352,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -93385,13 +93384,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 198.1 +85: Time: 0.073 0.037 199.3 85: (ns/day) (hour/ns) -85: Performance: 235.857 0.102 +85: Performance: 40.000 0.600 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 85: @@ -93408,7 +93407,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -93440,13 +93439,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 50 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.011 0.006 197.9 +85: Time: 0.616 0.308 199.9 85: (ns/day) (hour/ns) -85: Performance: 266.433 0.090 +85: Performance: 4.769 5.033 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 85: @@ -93463,7 +93462,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -93495,16 +93494,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 51 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.007 198.1 +85: Time: 0.663 0.331 199.9 85: (ns/day) (hour/ns) -85: Performance: 200.615 0.120 +85: Performance: 4.431 5.416 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (64 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (1645 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -93524,7 +93523,7 @@ 85: 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -93558,15 +93557,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.1%. -85: The balanceable part of the MD step is 59%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.7%. +85: Average load imbalance: 2.6%. +85: The balanceable part of the MD step is 5%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.1%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.008 197.2 +85: Time: 0.639 0.320 199.8 85: (ns/day) (hour/ns) -85: Performance: 193.295 0.124 +85: Performance: 4.594 5.224 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -93585,7 +93584,7 @@ 85: 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -93619,15 +93618,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 0.9%. -85: The balanceable part of the MD step is 58%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.5%. +85: Average load imbalance: 1.3%. +85: The balanceable part of the MD step is 52%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.7%. 85: 85: +85: NOTE: 12 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options +85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 195.2 +85: Time: 0.086 0.043 198.4 85: (ns/day) (hour/ns) -85: Performance: 292.978 0.082 +85: Performance: 34.003 0.706 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -93656,7 +93658,7 @@ 85: 85: 85: There were 4 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -93690,15 +93692,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.4%. -85: The balanceable part of the MD step is 50%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.2%. +85: Average load imbalance: 0.6%. +85: The balanceable part of the MD step is 41%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.2%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.009 0.005 194.3 +85: Time: 0.073 0.037 198.9 85: (ns/day) (hour/ns) -85: Performance: 304.897 0.079 +85: Performance: 40.116 0.598 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -93728,7 +93730,7 @@ 85: 85: 85: There were 4 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -93762,15 +93764,22 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.2%. -85: The balanceable part of the MD step is 47%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.5%. +85: Average load imbalance: 4.1%. +85: The balanceable part of the MD step is 6%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.2%. 85: 85: +85: NOTE: 0 % of the run time was spent in domain decomposition, +85: 12 % of the run time was spent in pair search, +85: you might want to increase nstlist (this has no effect on accuracy) +85: +85: NOTE: 8 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options +85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 196.7 +85: Time: 0.140 0.071 198.8 85: (ns/day) (hour/ns) -85: Performance: 201.752 0.119 +85: Performance: 20.789 1.154 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 85: @@ -93800,7 +93809,7 @@ 85: 85: 85: There were 4 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -93834,16 +93843,19 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 5.0%. -85: The balanceable part of the MD step is 47%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 2.3%. +85: Average load imbalance: 9.0%. +85: The balanceable part of the MD step is 43%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 3.9%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: +85: NOTE: 10 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options +85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.008 196.4 +85: Time: 0.093 0.047 198.6 85: (ns/day) (hour/ns) -85: Performance: 191.427 0.125 +85: Performance: 31.372 0.765 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 85: @@ -93873,7 +93885,7 @@ 85: 85: 85: There were 4 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -93907,19 +93919,22 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 7.3%. -85: The balanceable part of the MD step is 48%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 3.5%. +85: Average load imbalance: 5.0%. +85: The balanceable part of the MD step is 46%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.3%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: +85: NOTE: 7 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options +85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.017 0.009 197.2 +85: Time: 0.096 0.048 198.5 85: (ns/day) (hour/ns) -85: Performance: 168.790 0.142 +85: Performance: 30.514 0.787 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (69 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (1287 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -93947,7 +93962,7 @@ 85: There were 3 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -93981,15 +93996,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.6%. -85: The balanceable part of the MD step is 58%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.5%. +85: Average load imbalance: 1.6%. +85: The balanceable part of the MD step is 59%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.0%. 85: 85: +85: NOTE: 10 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options +85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.018 0.009 197.7 +85: Time: 0.119 0.060 198.9 85: (ns/day) (hour/ns) -85: Performance: 158.128 0.152 +85: Performance: 24.459 0.981 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -94016,7 +94034,7 @@ 85: There were 3 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -94050,15 +94068,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.4%. -85: The balanceable part of the MD step is 56%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.3%. +85: Average load imbalance: 2.6%. +85: The balanceable part of the MD step is 55%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.4%. 85: 85: +85: NOTE: 7 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options +85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 195.9 +85: Time: 0.103 0.052 198.8 85: (ns/day) (hour/ns) -85: Performance: 244.818 0.098 +85: Performance: 28.324 0.847 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -94087,7 +94108,7 @@ 85: There were 3 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -94121,15 +94142,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.3%. -85: The balanceable part of the MD step is 53%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.2%. +85: Average load imbalance: 1.4%. +85: The balanceable part of the MD step is 55%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.8%. 85: 85: +85: NOTE: 12 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options +85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.007 196.2 +85: Time: 0.107 0.060 179.4 85: (ns/day) (hour/ns) -85: Performance: 223.526 0.107 +85: Performance: 24.609 0.975 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -94159,7 +94183,7 @@ 85: There were 3 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -94193,15 +94217,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.8%. -85: The balanceable part of the MD step is 53%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.9%. +85: Average load imbalance: 0.3%. +85: The balanceable part of the MD step is 49%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.2%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.017 0.009 197.2 +85: Time: 0.323 0.162 199.7 85: (ns/day) (hour/ns) -85: Performance: 166.557 0.144 +85: Performance: 9.091 2.640 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 85: @@ -94231,7 +94255,7 @@ 85: There were 3 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -94264,17 +94288,16 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 5.1%. -85: The balanceable part of the MD step is 52%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 2.6%. -85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +85: DLB was off during the run due to low measured imbalance. +85: Average load imbalance: 0.7%. +85: The balanceable part of the MD step is 44%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.3%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.017 0.009 196.8 +85: Time: 0.098 0.049 198.5 85: (ns/day) (hour/ns) -85: Performance: 166.038 0.145 +85: Performance: 29.776 0.806 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 85: @@ -94304,7 +94327,7 @@ 85: There were 3 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -94337,20 +94360,19 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 5.7%. +85: DLB was off during the run due to low measured imbalance. +85: Average load imbalance: 2.4%. 85: The balanceable part of the MD step is 52%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 3.0%. -85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +85: Part of the total run time spent waiting due to load imbalance: 1.2%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.008 196.6 +85: Time: 0.112 0.056 199.2 85: (ns/day) (hour/ns) -85: Performance: 190.973 0.126 +85: Performance: 26.221 0.915 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (76 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (856 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -94370,7 +94392,7 @@ 85: 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -94404,15 +94426,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.2%. -85: The balanceable part of the MD step is 56%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.7%. +85: Average load imbalance: 0.8%. +85: The balanceable part of the MD step is 59%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.5%. 85: 85: +85: NOTE: 21 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options +85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.016 0.008 197.3 +85: Time: 0.151 0.076 199.2 85: (ns/day) (hour/ns) -85: Performance: 181.205 0.132 +85: Performance: 19.347 1.240 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -94431,7 +94456,7 @@ 85: 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -94464,16 +94489,20 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.5%. -85: The balanceable part of the MD step is 54%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.8%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 4.9%. +85: The balanceable part of the MD step is 57%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.8%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +85: 85: +85: NOTE: 11 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 195.9 +85: Time: 0.071 0.036 198.3 85: (ns/day) (hour/ns) -85: Performance: 233.923 0.103 +85: Performance: 40.892 0.587 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -94494,7 +94523,7 @@ 85: 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -94527,17 +94556,19 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 5.5%. -85: The balanceable part of the MD step is 52%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 2.8%. -85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +85: DLB was off during the run due to low measured imbalance. +85: Average load imbalance: 0.3%. +85: The balanceable part of the MD step is 53%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.2%. +85: 85: +85: NOTE: 11 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.007 195.9 +85: Time: 0.072 0.036 198.2 85: (ns/day) (hour/ns) -85: Performance: 225.008 0.107 +85: Performance: 40.309 0.595 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -94559,7 +94590,7 @@ 85: 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -94593,15 +94624,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.3%. -85: The balanceable part of the MD step is 51%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.7%. +85: Average load imbalance: 0.5%. +85: The balanceable part of the MD step is 52%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.3%. 85: 85: +85: NOTE: 32 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options +85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.008 196.7 +85: Time: 0.147 0.074 199.3 85: (ns/day) (hour/ns) -85: Performance: 195.531 0.123 +85: Performance: 19.909 1.205 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 85: @@ -94623,7 +94657,7 @@ 85: 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -94657,15 +94691,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.4%. -85: The balanceable part of the MD step is 53%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.8%. +85: Average load imbalance: 0.5%. +85: The balanceable part of the MD step is 50%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.2%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.016 0.008 196.9 +85: Time: 0.081 0.041 198.8 85: (ns/day) (hour/ns) -85: Performance: 183.441 0.131 +85: Performance: 36.040 0.666 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 85: @@ -94687,7 +94721,7 @@ 85: 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -94721,18 +94755,21 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.0%. -85: The balanceable part of the MD step is 50%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.0%. +85: Average load imbalance: 1.0%. +85: The balanceable part of the MD step is 54%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.5%. 85: 85: +85: NOTE: 8 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options +85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.019 0.010 197.2 +85: Time: 0.104 0.052 198.9 85: (ns/day) (hour/ns) -85: Performance: 153.591 0.156 +85: Performance: 28.214 0.851 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (74 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (695 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -94747,7 +94784,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -94780,9 +94817,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.008 197.2 +85: Time: 0.080 0.040 199.1 85: (ns/day) (hour/ns) -85: Performance: 188.297 0.127 +85: Performance: 36.691 0.654 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -94796,7 +94833,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -94829,9 +94866,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.009 0.005 194.6 +85: Time: 0.088 0.045 197.4 85: (ns/day) (hour/ns) -85: Performance: 312.792 0.077 +85: Performance: 32.942 0.729 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -94855,7 +94892,7 @@ 85: 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -94888,9 +94925,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 195.9 +85: Time: 1.481 0.741 199.9 85: (ns/day) (hour/ns) -85: Performance: 242.792 0.099 +85: Performance: 1.982 12.108 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -94915,7 +94952,7 @@ 85: 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -94948,9 +94985,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.007 196.7 +85: Time: 0.076 0.039 198.5 85: (ns/day) (hour/ns) -85: Performance: 197.234 0.122 +85: Performance: 38.128 0.629 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 85: @@ -94975,7 +95012,7 @@ 85: 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -95007,10 +95044,13 @@ 85: 85: Writing final coordinates. 85: +85: NOTE: 37 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options +85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.016 0.008 196.7 +85: Time: 0.343 0.179 191.7 85: (ns/day) (hour/ns) -85: Performance: 177.782 0.135 +85: Performance: 8.215 2.922 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 85: @@ -95035,7 +95075,7 @@ 85: 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -95068,12 +95108,12 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.019 0.009 197.3 +85: Time: 0.071 0.036 198.7 85: (ns/day) (hour/ns) -85: Performance: 155.412 0.154 +85: Performance: 41.143 0.583 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (74 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (1704 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -95096,7 +95136,7 @@ 85: There were 2 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -95128,10 +95168,13 @@ 85: 85: Writing final coordinates. 85: +85: NOTE: 12 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options +85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.008 196.9 +85: Time: 0.134 0.067 199.1 85: (ns/day) (hour/ns) -85: Performance: 195.138 0.123 +85: Performance: 21.875 1.097 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -95153,7 +95196,7 @@ 85: There were 2 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -95185,10 +95228,13 @@ 85: 85: Writing final coordinates. 85: +85: NOTE: 49 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options +85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.008 196.8 +85: Time: 4.012 2.037 196.9 85: (ns/day) (hour/ns) -85: Performance: 186.566 0.129 +85: Performance: 0.721 33.291 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -95212,7 +95258,7 @@ 85: There were 2 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -95245,9 +95291,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.007 196.4 +85: Time: 0.032 0.016 197.3 85: (ns/day) (hour/ns) -85: Performance: 214.155 0.112 +85: Performance: 90.469 0.265 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -95272,7 +95318,7 @@ 85: There were 2 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -95304,10 +95350,13 @@ 85: 85: Writing final coordinates. 85: +85: NOTE: 10 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options +85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.018 0.009 197.1 +85: Time: 0.630 0.315 199.8 85: (ns/day) (hour/ns) -85: Performance: 165.084 0.145 +85: Performance: 4.657 5.154 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 85: @@ -95332,7 +95381,7 @@ 85: There were 2 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -95365,9 +95414,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.008 196.6 +85: Time: 0.102 0.051 198.6 85: (ns/day) (hour/ns) -85: Performance: 186.414 0.129 +85: Performance: 28.587 0.840 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 85: @@ -95392,7 +95441,7 @@ 85: There were 2 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -95424,13 +95473,16 @@ 85: 85: Writing final coordinates. 85: +85: NOTE: 47 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options +85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.017 0.008 196.7 +85: Time: 2.345 1.188 197.4 85: (ns/day) (hour/ns) -85: Performance: 174.405 0.138 +85: Performance: 1.237 19.406 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (77 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (5464 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -95445,7 +95497,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -95478,9 +95530,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.017 0.008 197.4 +85: Time: 0.095 0.048 198.7 85: (ns/day) (hour/ns) -85: Performance: 173.189 0.139 +85: Performance: 30.590 0.785 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -95494,7 +95546,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -95527,9 +95579,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.007 196.2 +85: Time: 0.065 0.033 198.3 85: (ns/day) (hour/ns) -85: Performance: 220.857 0.109 +85: Performance: 44.562 0.539 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -95545,7 +95597,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -95578,9 +95630,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.006 196.1 +85: Time: 0.095 0.055 172.8 85: (ns/day) (hour/ns) -85: Performance: 228.310 0.105 +85: Performance: 26.644 0.901 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -95597,7 +95649,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -95630,9 +95682,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.019 0.010 197.4 +85: Time: 0.040 0.020 197.7 85: (ns/day) (hour/ns) -85: Performance: 151.885 0.158 +85: Performance: 72.160 0.333 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 85: @@ -95649,7 +95701,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -95682,9 +95734,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.016 0.008 196.7 +85: Time: 0.143 0.072 198.6 85: (ns/day) (hour/ns) -85: Performance: 185.888 0.129 +85: Performance: 20.417 1.175 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 85: @@ -95701,7 +95753,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -95734,12 +95786,12 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 196.3 +85: Time: 0.097 0.049 199.1 85: (ns/day) (hour/ns) -85: Performance: 200.609 0.120 +85: Performance: 30.256 0.793 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (76 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (658 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -95754,7 +95806,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -95787,9 +95839,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.016 0.008 197.3 +85: Time: 0.135 0.068 198.9 85: (ns/day) (hour/ns) -85: Performance: 183.000 0.131 +85: Performance: 21.584 1.112 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -95803,7 +95855,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -95836,9 +95888,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.007 196.3 +85: Time: 0.111 0.056 198.3 85: (ns/day) (hour/ns) -85: Performance: 221.588 0.108 +85: Performance: 26.332 0.911 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -95862,7 +95914,7 @@ 85: 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -95894,10 +95946,13 @@ 85: 85: Writing final coordinates. 85: +85: NOTE: 15 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options +85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 197.0 +85: Time: 0.055 0.027 198.2 85: (ns/day) (hour/ns) -85: Performance: 237.439 0.101 +85: Performance: 53.421 0.449 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -95922,7 +95977,7 @@ 85: 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -95954,10 +96009,13 @@ 85: 85: Writing final coordinates. 85: +85: NOTE: 11 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options +85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.016 0.008 197.9 +85: Time: 0.169 0.098 172.0 85: (ns/day) (hour/ns) -85: Performance: 181.453 0.132 +85: Performance: 14.916 1.609 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 85: @@ -95982,7 +96040,7 @@ 85: 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -96014,10 +96072,13 @@ 85: 85: Writing final coordinates. 85: +85: NOTE: 14 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options +85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.016 0.008 198.0 +85: Time: 0.185 0.093 199.4 85: (ns/day) (hour/ns) -85: Performance: 176.569 0.136 +85: Performance: 15.804 1.519 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 85: @@ -96042,7 +96103,7 @@ 85: 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -96074,13 +96135,16 @@ 85: 85: Writing final coordinates. 85: +85: NOTE: 7 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options +85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.016 0.008 197.4 +85: Time: 0.120 0.060 198.6 85: (ns/day) (hour/ns) -85: Performance: 185.535 0.129 +85: Performance: 24.344 0.986 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (72 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (776 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: @@ -96105,7 +96169,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 4 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -96138,9 +96202,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.019 0.010 198.4 +85: Time: 0.217 0.109 199.5 85: (ns/day) (hour/ns) -85: Performance: 151.102 0.159 +85: Performance: 13.515 1.776 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -96164,7 +96228,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 4 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -96196,10 +96260,13 @@ 85: 85: Writing final coordinates. 85: +85: NOTE: 7 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options +85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.008 197.2 +85: Time: 0.173 0.087 199.1 85: (ns/day) (hour/ns) -85: Performance: 191.781 0.125 +85: Performance: 16.892 1.421 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -96233,7 +96300,7 @@ 85: 85: 85: There were 5 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -96266,9 +96333,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.007 196.9 +85: Time: 0.065 0.033 198.3 85: (ns/day) (hour/ns) -85: Performance: 219.277 0.109 +85: Performance: 44.741 0.536 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -96303,7 +96370,7 @@ 85: 85: 85: There were 5 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -96336,9 +96403,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.017 0.008 197.9 +85: Time: 0.134 0.067 198.8 85: (ns/day) (hour/ns) -85: Performance: 174.107 0.138 +85: Performance: 21.817 1.100 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 85: @@ -96373,7 +96440,7 @@ 85: 85: 85: There were 5 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -96406,9 +96473,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.016 0.008 197.9 +85: Time: 0.094 0.047 198.4 85: (ns/day) (hour/ns) -85: Performance: 181.173 0.132 +85: Performance: 30.994 0.774 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 85: @@ -96443,7 +96510,7 @@ 85: 85: 85: There were 5 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -96475,13 +96542,16 @@ 85: 85: Writing final coordinates. 85: +85: NOTE: 32 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options +85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.018 0.009 198.0 +85: Time: 0.161 0.081 199.1 85: (ns/day) (hour/ns) -85: Performance: 165.503 0.145 +85: Performance: 18.168 1.321 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (75 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (811 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: @@ -96496,7 +96566,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -96529,9 +96599,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.008 198.1 +85: Time: 0.096 0.049 198.8 85: (ns/day) (hour/ns) -85: Performance: 191.213 0.126 +85: Performance: 30.276 0.793 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -96545,7 +96615,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -96577,10 +96647,13 @@ 85: 85: Writing final coordinates. 85: +85: NOTE: 19 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options +85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.011 0.006 196.7 +85: Time: 0.295 0.148 199.1 85: (ns/day) (hour/ns) -85: Performance: 253.825 0.095 +85: Performance: 9.901 2.424 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -96596,7 +96669,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -96629,9 +96702,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 197.7 +85: Time: 0.152 0.077 198.2 85: (ns/day) (hour/ns) -85: Performance: 201.376 0.119 +85: Performance: 19.151 1.253 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -96648,7 +96721,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -96681,9 +96754,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.018 0.009 198.1 +85: Time: 0.184 0.093 196.7 85: (ns/day) (hour/ns) -85: Performance: 158.588 0.151 +85: Performance: 15.737 1.525 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 85: @@ -96700,7 +96773,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -96733,9 +96806,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.018 0.009 197.8 +85: Time: 0.150 0.091 164.7 85: (ns/day) (hour/ns) -85: Performance: 165.958 0.145 +85: Performance: 16.140 1.487 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 85: @@ -96752,7 +96825,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 85: @@ -96785,18 +96858,18 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 197.7 +85: Time: 0.198 0.109 181.8 85: (ns/day) (hour/ns) -85: Performance: 202.255 0.119 +85: Performance: 13.475 1.781 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (72 ms) -85: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (1704 ms total) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (972 ms) +85: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (36194 ms total) 85: 85: [----------] Global test environment tear-down -85: [==========] 25 tests from 1 test suite ran. (1723 ms total) +85: [==========] 25 tests from 1 test suite ran. (36254 ms total) 85: [ PASSED ] 25 tests. -85/92 Test #85: MdrunCoordinationCouplingTests2Ranks ...... Passed 1.74 sec +85/92 Test #85: MdrunCoordinationCouplingTests2Ranks ...... Passed 36.28 sec test 86 Start 86: MdrunCoordinationConstraintsTests1Rank @@ -96832,7 +96905,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -96863,9 +96936,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.010 99.4 +86: Time: 0.072 0.073 99.8 86: (ns/day) (hour/ns) -86: Performance: 154.219 0.156 +86: Performance: 20.230 1.186 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -96891,7 +96964,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -96922,9 +96995,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.4 +86: Time: 0.041 0.041 99.7 86: (ns/day) (hour/ns) -86: Performance: 260.976 0.092 +86: Performance: 35.550 0.675 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -96960,7 +97033,7 @@ 86: 86: 86: There were 5 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -96991,9 +97064,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 99.3 +86: Time: 0.017 0.017 99.5 86: (ns/day) (hour/ns) -86: Performance: 297.599 0.081 +86: Performance: 84.241 0.285 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -97030,7 +97103,7 @@ 86: 86: 86: There were 5 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -97061,9 +97134,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.5 +86: Time: 0.014 0.014 99.3 86: (ns/day) (hour/ns) -86: Performance: 228.255 0.105 +86: Performance: 105.598 0.227 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 86: @@ -97100,7 +97173,7 @@ 86: 86: 86: There were 5 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -97131,9 +97204,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.5 +86: Time: 0.077 0.077 99.9 86: (ns/day) (hour/ns) -86: Performance: 204.542 0.117 +86: Performance: 19.169 1.252 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 86: @@ -97170,7 +97243,7 @@ 86: 86: 86: There were 5 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -97201,12 +97274,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.1 +86: Time: 0.455 0.455 100.0 86: (ns/day) (hour/ns) -86: Performance: 213.494 0.112 +86: Performance: 3.230 7.431 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1299 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (5776 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -97233,7 +97306,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -97264,9 +97337,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.2 +86: Time: 1.751 1.751 100.0 86: (ns/day) (hour/ns) -86: Performance: 206.157 0.116 +86: Performance: 0.839 28.609 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -97292,7 +97365,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -97323,9 +97396,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.1 +86: Time: 0.020 0.020 99.5 86: (ns/day) (hour/ns) -86: Performance: 239.172 0.100 +86: Performance: 72.105 0.333 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -97353,7 +97426,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -97384,9 +97457,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 99.0 +86: Time: 0.017 0.017 99.4 86: (ns/day) (hour/ns) -86: Performance: 272.183 0.088 +86: Performance: 83.984 0.286 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -97415,7 +97488,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -97446,9 +97519,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.3 +86: Time: 0.032 0.032 99.8 86: (ns/day) (hour/ns) -86: Performance: 193.931 0.124 +86: Performance: 45.517 0.527 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 86: @@ -97477,7 +97550,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -97508,9 +97581,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.2 +86: Time: 0.127 0.127 99.9 86: (ns/day) (hour/ns) -86: Performance: 216.671 0.111 +86: Performance: 11.581 2.072 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 86: @@ -97539,7 +97612,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -97570,12 +97643,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.007 99.1 +86: Time: 0.046 0.046 99.8 86: (ns/day) (hour/ns) -86: Performance: 224.144 0.107 +86: Performance: 31.966 0.751 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1293 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (8625 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -97602,7 +97675,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -97633,9 +97706,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.3 +86: Time: 0.027 0.027 99.5 86: (ns/day) (hour/ns) -86: Performance: 176.962 0.136 +86: Performance: 54.804 0.438 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -97661,7 +97734,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -97692,9 +97765,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.1 +86: Time: 0.039 0.039 99.6 86: (ns/day) (hour/ns) -86: Performance: 249.154 0.096 +86: Performance: 37.858 0.634 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -97722,7 +97795,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -97753,9 +97826,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 99.0 +86: Time: 0.256 0.256 99.9 86: (ns/day) (hour/ns) -86: Performance: 287.650 0.083 +86: Performance: 5.732 4.187 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -97784,7 +97857,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -97815,9 +97888,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.2 +86: Time: 0.059 0.060 99.7 86: (ns/day) (hour/ns) -86: Performance: 218.028 0.110 +86: Performance: 24.619 0.975 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 86: @@ -97846,7 +97919,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -97877,9 +97950,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.3 +86: Time: 0.767 0.767 100.0 86: (ns/day) (hour/ns) -86: Performance: 200.553 0.120 +86: Performance: 1.915 12.535 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 86: @@ -97908,7 +97981,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -97939,12 +98012,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.3 +86: Time: 0.280 0.280 100.0 86: (ns/day) (hour/ns) -86: Performance: 177.810 0.135 +86: Performance: 5.240 4.580 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1304 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (10231 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -97966,7 +98039,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: @@ -97998,9 +98071,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.2 +86: Time: 0.027 0.027 99.5 86: (ns/day) (hour/ns) -86: Performance: 201.031 0.119 +86: Performance: 53.765 0.446 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -98021,7 +98094,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: @@ -98053,9 +98126,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 98.9 +86: Time: 0.024 0.024 99.6 86: (ns/day) (hour/ns) -86: Performance: 306.787 0.078 +86: Performance: 61.018 0.393 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -98086,7 +98159,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: @@ -98118,9 +98191,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 99.0 +86: Time: 0.011 0.011 99.0 86: (ns/day) (hour/ns) -86: Performance: 302.360 0.079 +86: Performance: 134.470 0.178 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -98152,7 +98225,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: @@ -98184,9 +98257,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.5 +86: Time: 1.591 1.592 100.0 86: (ns/day) (hour/ns) -86: Performance: 173.959 0.138 +86: Performance: 0.923 26.006 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 86: @@ -98218,7 +98291,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: @@ -98250,9 +98323,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.2 +86: Time: 0.311 0.311 100.0 86: (ns/day) (hour/ns) -86: Performance: 219.098 0.110 +86: Performance: 4.728 5.076 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 86: @@ -98284,7 +98357,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: @@ -98316,12 +98389,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.2 +86: Time: 1.055 1.055 100.0 86: (ns/day) (hour/ns) -86: Performance: 220.802 0.109 +86: Performance: 1.392 17.241 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1298 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (11195 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -98343,7 +98416,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: @@ -98375,9 +98448,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.2 +86: Time: 0.023 0.023 99.6 86: (ns/day) (hour/ns) -86: Performance: 209.153 0.115 +86: Performance: 62.686 0.383 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -98398,7 +98471,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: @@ -98430,9 +98503,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.010 0.010 99.6 +86: Time: 0.049 0.049 99.8 86: (ns/day) (hour/ns) -86: Performance: 142.620 0.168 +86: Performance: 29.885 0.803 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -98455,7 +98528,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: @@ -98487,9 +98560,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.015 0.015 99.6 +86: Time: 0.055 0.055 99.8 86: (ns/day) (hour/ns) -86: Performance: 99.937 0.240 +86: Performance: 26.592 0.903 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -98513,7 +98586,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: @@ -98545,9 +98618,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.024 0.024 99.7 +86: Time: 0.022 0.022 99.5 86: (ns/day) (hour/ns) -86: Performance: 61.463 0.390 +86: Performance: 65.283 0.368 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 86: @@ -98571,7 +98644,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: @@ -98603,9 +98676,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.024 0.024 99.8 +86: Time: 0.042 0.042 99.7 86: (ns/day) (hour/ns) -86: Performance: 61.861 0.388 +86: Performance: 35.111 0.684 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 86: @@ -98629,7 +98702,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: @@ -98661,12 +98734,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.022 0.022 99.7 +86: Time: 2.136 2.137 100.0 86: (ns/day) (hour/ns) -86: Performance: 66.693 0.360 +86: Performance: 0.687 34.911 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1359 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (8100 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -98688,7 +98761,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: @@ -98720,9 +98793,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.022 0.022 99.8 +86: Time: 1.848 1.848 100.0 86: (ns/day) (hour/ns) -86: Performance: 67.112 0.358 +86: Performance: 0.795 30.193 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -98743,7 +98816,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: @@ -98775,9 +98848,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.1 +86: Time: 1.769 1.769 100.0 86: (ns/day) (hour/ns) -86: Performance: 245.344 0.098 +86: Performance: 0.830 28.912 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -98800,7 +98873,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: @@ -98832,9 +98905,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 98.7 +86: Time: 1.891 1.891 100.0 86: (ns/day) (hour/ns) -86: Performance: 285.384 0.084 +86: Performance: 0.777 30.902 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -98858,7 +98931,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: @@ -98890,9 +98963,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.3 +86: Time: 1.587 1.588 100.0 86: (ns/day) (hour/ns) -86: Performance: 184.775 0.130 +86: Performance: 0.925 25.944 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 86: @@ -98916,7 +98989,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: @@ -98948,9 +99021,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.2 +86: Time: 2.131 2.132 100.0 86: (ns/day) (hour/ns) -86: Performance: 216.032 0.111 +86: Performance: 0.689 34.829 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 86: @@ -98974,7 +99047,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: @@ -99006,12 +99079,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.3 +86: Time: 0.043 0.043 99.7 86: (ns/day) (hour/ns) -86: Performance: 190.784 0.126 +86: Performance: 34.457 0.697 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1314 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (18056 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -99033,7 +99106,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: @@ -99065,9 +99138,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.010 0.011 99.6 +86: Time: 0.029 0.029 99.3 86: (ns/day) (hour/ns) -86: Performance: 139.712 0.172 +86: Performance: 50.087 0.479 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -99088,7 +99161,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: @@ -99120,9 +99193,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.028 0.028 99.9 +86: Time: 0.116 0.116 99.9 86: (ns/day) (hour/ns) -86: Performance: 52.086 0.461 +86: Performance: 12.636 1.899 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -99153,7 +99226,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: @@ -99185,9 +99258,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.5 +86: Time: 0.011 0.011 99.3 86: (ns/day) (hour/ns) -86: Performance: 221.405 0.108 +86: Performance: 127.991 0.188 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -99219,7 +99292,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: @@ -99251,9 +99324,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.5 +86: Time: 1.006 1.006 100.0 86: (ns/day) (hour/ns) -86: Performance: 179.677 0.134 +86: Performance: 1.460 16.443 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 86: @@ -99285,7 +99358,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: @@ -99317,9 +99390,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.6 +86: Time: 1.348 1.348 100.0 86: (ns/day) (hour/ns) -86: Performance: 194.347 0.123 +86: Performance: 1.090 22.025 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 86: @@ -99351,7 +99424,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: @@ -99383,12 +99456,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.2 +86: Time: 1.159 1.159 100.0 86: (ns/day) (hour/ns) -86: Performance: 209.665 0.114 +86: Performance: 1.268 18.934 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1398 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (9603 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -99410,7 +99483,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: @@ -99442,9 +99515,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.6 +86: Time: 1.841 1.841 100.0 86: (ns/day) (hour/ns) -86: Performance: 175.311 0.137 +86: Performance: 0.798 30.085 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -99465,7 +99538,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: @@ -99497,9 +99570,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 99.3 +86: Time: 1.049 1.050 100.0 86: (ns/day) (hour/ns) -86: Performance: 292.720 0.082 +86: Performance: 1.399 17.152 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -99522,7 +99595,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: @@ -99554,9 +99627,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 99.4 +86: Time: 1.431 1.431 100.0 86: (ns/day) (hour/ns) -86: Performance: 280.601 0.086 +86: Performance: 1.026 23.385 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -99580,7 +99653,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: @@ -99612,9 +99685,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.5 +86: Time: 0.157 0.157 100.0 86: (ns/day) (hour/ns) -86: Performance: 207.100 0.116 +86: Performance: 9.346 2.568 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 86: @@ -99638,7 +99711,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: @@ -99670,9 +99743,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.4 +86: Time: 2.444 2.444 100.0 86: (ns/day) (hour/ns) -86: Performance: 239.983 0.100 +86: Performance: 0.601 39.933 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 86: @@ -99696,7 +99769,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: @@ -99728,12 +99801,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.5 +86: Time: 1.672 1.672 100.0 86: (ns/day) (hour/ns) -86: Performance: 203.643 0.118 +86: Performance: 0.878 27.326 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1371 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (16302 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -99755,7 +99828,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: @@ -99787,9 +99860,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.3 +86: Time: 1.806 1.806 100.0 86: (ns/day) (hour/ns) -86: Performance: 183.860 0.131 +86: Performance: 0.813 29.515 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -99810,7 +99883,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: @@ -99842,9 +99915,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.4 +86: Time: 1.841 1.841 100.0 86: (ns/day) (hour/ns) -86: Performance: 246.020 0.098 +86: Performance: 0.798 30.083 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -99867,7 +99940,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: @@ -99899,9 +99972,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 98.9 +86: Time: 0.051 0.052 99.8 86: (ns/day) (hour/ns) -86: Performance: 274.953 0.087 +86: Performance: 28.486 0.843 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -99925,7 +99998,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: @@ -99957,9 +100030,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.4 +86: Time: 0.089 0.089 99.9 86: (ns/day) (hour/ns) -86: Performance: 208.509 0.115 +86: Performance: 16.504 1.454 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 86: @@ -99983,7 +100056,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: @@ -100015,9 +100088,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.6 +86: Time: 0.538 0.538 100.0 86: (ns/day) (hour/ns) -86: Performance: 189.370 0.127 +86: Performance: 2.730 8.792 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 86: @@ -100041,7 +100114,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: @@ -100073,12 +100146,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.010 0.010 99.7 +86: Time: 2.388 2.388 100.0 86: (ns/day) (hour/ns) -86: Performance: 144.584 0.166 +86: Performance: 0.615 39.020 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1366 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (14059 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -100105,7 +100178,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -100136,9 +100209,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.010 0.010 99.7 +86: Time: 1.787 1.787 100.0 86: (ns/day) (hour/ns) -86: Performance: 152.596 0.157 +86: Performance: 0.822 29.207 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -100164,7 +100237,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -100195,9 +100268,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.017 0.017 99.8 +86: Time: 0.027 0.027 99.7 86: (ns/day) (hour/ns) -86: Performance: 88.555 0.271 +86: Performance: 54.728 0.439 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -100233,7 +100306,7 @@ 86: 86: 86: There were 5 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -100264,9 +100337,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.7 +86: Time: 0.068 0.068 99.9 86: (ns/day) (hour/ns) -86: Performance: 187.549 0.128 +86: Performance: 21.715 1.105 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -100303,7 +100376,7 @@ 86: 86: 86: There were 5 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -100334,9 +100407,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.011 0.011 99.8 +86: Time: 0.026 0.026 99.7 86: (ns/day) (hour/ns) -86: Performance: 128.670 0.187 +86: Performance: 55.556 0.432 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 86: @@ -100373,7 +100446,7 @@ 86: 86: 86: There were 5 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -100404,9 +100477,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.7 +86: Time: 0.067 0.067 99.9 86: (ns/day) (hour/ns) -86: Performance: 174.309 0.138 +86: Performance: 21.793 1.101 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 86: @@ -100443,7 +100516,7 @@ 86: 86: 86: There were 5 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -100474,12 +100547,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.6 +86: Time: 1.730 1.730 100.0 86: (ns/day) (hour/ns) -86: Performance: 180.668 0.133 +86: Performance: 0.849 28.276 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1312 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (10803 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -100506,7 +100579,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -100537,9 +100610,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.010 0.010 99.8 +86: Time: 0.542 0.542 100.0 86: (ns/day) (hour/ns) -86: Performance: 143.280 0.168 +86: Performance: 2.710 8.855 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -100565,7 +100638,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -100596,9 +100669,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.7 +86: Time: 1.715 1.715 100.0 86: (ns/day) (hour/ns) -86: Performance: 187.184 0.128 +86: Performance: 0.856 28.023 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -100626,7 +100699,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -100657,9 +100730,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.6 +86: Time: 1.606 1.607 100.0 86: (ns/day) (hour/ns) -86: Performance: 228.221 0.105 +86: Performance: 0.914 26.251 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -100688,7 +100761,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -100719,9 +100792,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.010 0.010 99.8 +86: Time: 0.228 0.229 99.9 86: (ns/day) (hour/ns) -86: Performance: 146.849 0.163 +86: Performance: 6.427 3.734 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 86: @@ -100750,7 +100823,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -100781,9 +100854,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.010 0.010 99.8 +86: Time: 0.062 0.062 99.8 86: (ns/day) (hour/ns) -86: Performance: 141.701 0.169 +86: Performance: 23.575 1.018 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 86: @@ -100812,7 +100885,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -100843,12 +100916,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.011 0.011 99.8 +86: Time: 0.042 0.042 99.8 86: (ns/day) (hour/ns) -86: Performance: 137.381 0.175 +86: Performance: 34.708 0.691 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1311 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (11279 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -100870,7 +100943,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: @@ -100902,9 +100975,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.012 99.7 +86: Time: 0.185 0.185 99.9 86: (ns/day) (hour/ns) -86: Performance: 120.680 0.199 +86: Performance: 7.947 3.020 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -100925,7 +100998,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: @@ -100957,9 +101030,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.014 0.014 99.7 +86: Time: 0.023 0.024 99.6 86: (ns/day) (hour/ns) -86: Performance: 101.362 0.237 +86: Performance: 62.501 0.384 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -100990,7 +101063,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: @@ -101022,9 +101095,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.5 +86: Time: 0.019 0.019 99.3 86: (ns/day) (hour/ns) -86: Performance: 170.300 0.141 +86: Performance: 77.199 0.311 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -101056,7 +101129,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: @@ -101088,9 +101161,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.012 99.7 +86: Time: 0.054 0.054 99.8 86: (ns/day) (hour/ns) -86: Performance: 126.358 0.190 +86: Performance: 27.153 0.884 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 86: @@ -101122,7 +101195,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: @@ -101154,9 +101227,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.7 +86: Time: 0.103 0.103 99.9 86: (ns/day) (hour/ns) -86: Performance: 155.343 0.154 +86: Performance: 14.288 1.680 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 86: @@ -101188,7 +101261,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: @@ -101220,12 +101293,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.011 0.011 99.7 +86: Time: 0.063 0.063 99.9 86: (ns/day) (hour/ns) -86: Performance: 134.959 0.178 +86: Performance: 23.369 1.027 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1309 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (6821 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -101247,7 +101320,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: @@ -101279,9 +101352,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.014 0.014 99.8 +86: Time: 0.079 0.079 99.9 86: (ns/day) (hour/ns) -86: Performance: 102.853 0.233 +86: Performance: 18.568 1.293 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -101302,7 +101375,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: @@ -101334,9 +101407,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.016 0.016 99.8 +86: Time: 0.042 0.042 99.8 86: (ns/day) (hour/ns) -86: Performance: 92.100 0.261 +86: Performance: 35.251 0.681 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -101359,7 +101432,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: @@ -101391,9 +101464,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.010 0.010 99.7 +86: Time: 0.019 0.019 99.2 86: (ns/day) (hour/ns) -86: Performance: 150.999 0.159 +86: Performance: 75.913 0.316 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -101417,7 +101490,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: @@ -101449,9 +101522,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.012 99.8 +86: Time: 0.049 0.049 99.8 86: (ns/day) (hour/ns) -86: Performance: 127.143 0.189 +86: Performance: 29.702 0.808 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 86: @@ -101475,7 +101548,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: @@ -101507,9 +101580,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.011 0.011 99.7 +86: Time: 0.478 0.479 100.0 86: (ns/day) (hour/ns) -86: Performance: 139.471 0.172 +86: Performance: 3.069 7.819 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 86: @@ -101533,7 +101606,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 86: @@ -101565,18 +101638,18 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.011 0.011 99.7 +86: Time: 0.051 0.051 99.8 86: (ns/day) (hour/ns) -86: Performance: 129.918 0.185 +86: Performance: 29.009 0.827 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1316 ms) -86: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (17257 ms total) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (6664 ms) +86: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (137522 ms total) 86: 86: [----------] Global test environment tear-down -86: [==========] 13 tests from 1 test suite ran. (17277 ms total) +86: [==========] 13 tests from 1 test suite ran. (137749 ms total) 86: [ PASSED ] 13 tests. -86/92 Test #86: MdrunCoordinationConstraintsTests1Rank .... Passed 17.29 sec +86/92 Test #86: MdrunCoordinationConstraintsTests1Rank .... Passed 137.85 sec test 87 Start 87: MdrunCoordinationConstraintsTests2Ranks @@ -101612,7 +101685,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads @@ -101648,18 +101721,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.8%. -87: The balanceable part of the MD step is 48%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.9%. +87: Average load imbalance: 2.2%. +87: The balanceable part of the MD step is 5%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.1%. 87: 87: -87: NOTE: 50 % of the run time was spent communicating energies, +87: NOTE: 68 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.549 0.275 199.9 +87: Time: 0.103 0.056 184.8 87: (ns/day) (hour/ns) -87: Performance: 5.345 4.490 +87: Performance: 26.424 0.908 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -101685,7 +101758,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads @@ -101721,18 +101794,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.7%. -87: The balanceable part of the MD step is 42%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.1%. +87: Average load imbalance: 4.1%. +87: The balanceable part of the MD step is 22%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.9%. 87: 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 43 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.015 0.007 198.7 +87: Time: 0.035 0.018 198.3 87: (ns/day) (hour/ns) -87: Performance: 200.570 0.120 +87: Performance: 83.247 0.288 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -101768,7 +101841,7 @@ 87: 87: 87: There were 5 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads @@ -101804,18 +101877,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 4.3%. -87: The balanceable part of the MD step is 38%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.6%. +87: Average load imbalance: 1.3%. +87: The balanceable part of the MD step is 36%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.5%. 87: 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.016 0.008 198.3 +87: Time: 0.057 0.029 199.1 87: (ns/day) (hour/ns) -87: Performance: 187.486 0.128 +87: Performance: 50.914 0.471 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -101852,7 +101925,7 @@ 87: 87: 87: There were 5 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads @@ -101888,18 +101961,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.7%. -87: The balanceable part of the MD step is 35%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.9%. +87: Average load imbalance: 1.8%. +87: The balanceable part of the MD step is 36%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.6%. 87: 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 50 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 198.5 +87: Time: 1.057 0.529 200.0 87: (ns/day) (hour/ns) -87: Performance: 209.887 0.114 +87: Performance: 2.779 8.637 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: @@ -101936,7 +102009,7 @@ 87: 87: 87: There were 5 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads @@ -101972,8 +102045,8 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.6%. -87: The balanceable part of the MD step is 35%, load imbalance is computed from this. +87: Average load imbalance: 2.4%. +87: The balanceable part of the MD step is 39%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.9%. 87: 87: @@ -101981,9 +102054,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.040 0.020 199.2 +87: Time: 0.892 0.450 198.4 87: (ns/day) (hour/ns) -87: Performance: 72.663 0.330 +87: Performance: 3.265 7.350 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: @@ -102020,7 +102093,7 @@ 87: 87: 87: There were 5 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads @@ -102056,21 +102129,21 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.1%. -87: The balanceable part of the MD step is 35%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.8%. +87: Average load imbalance: 3.2%. +87: The balanceable part of the MD step is 28%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.9%. 87: 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 51 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.026 0.013 198.4 +87: Time: 0.336 0.171 196.3 87: (ns/day) (hour/ns) -87: Performance: 110.592 0.217 +87: Performance: 8.580 2.797 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1674 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (6966 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -102097,7 +102170,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads @@ -102133,18 +102206,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.3%. -87: The balanceable part of the MD step is 51%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.7%. +87: Average load imbalance: 3.3%. +87: The balanceable part of the MD step is 48%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.6%. 87: 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.015 0.007 197.9 +87: Time: 0.045 0.023 198.9 87: (ns/day) (hour/ns) -87: Performance: 198.128 0.121 +87: Performance: 65.152 0.368 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -102170,7 +102243,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads @@ -102206,18 +102279,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.9%. -87: The balanceable part of the MD step is 46%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.9%. +87: Average load imbalance: 0.8%. +87: The balanceable part of the MD step is 50%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.4%. 87: 87: -87: NOTE: 43 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.010 0.005 197.1 +87: Time: 0.045 0.023 199.1 87: (ns/day) (hour/ns) -87: Performance: 288.992 0.083 +87: Performance: 64.822 0.370 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -102245,7 +102318,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads @@ -102281,18 +102354,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.5%. -87: The balanceable part of the MD step is 40%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.4%. +87: Average load imbalance: 1.5%. +87: The balanceable part of the MD step is 31%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.5%. 87: 87: -87: NOTE: 45 % of the run time was spent communicating energies, +87: NOTE: 44 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.013 0.006 197.7 +87: Time: 0.035 0.017 198.5 87: (ns/day) (hour/ns) -87: Performance: 230.109 0.104 +87: Performance: 84.197 0.285 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -102321,7 +102394,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads @@ -102357,18 +102430,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.5%. -87: The balanceable part of the MD step is 40%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.6%. +87: Average load imbalance: 3.2%. +87: The balanceable part of the MD step is 41%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.3%. 87: 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 50 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.024 0.012 198.9 +87: Time: 0.364 0.182 199.9 87: (ns/day) (hour/ns) -87: Performance: 122.227 0.196 +87: Performance: 8.057 2.979 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 87: @@ -102397,7 +102470,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads @@ -102433,18 +102506,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.4%. -87: The balanceable part of the MD step is 39%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.5%. +87: Average load imbalance: 1.6%. +87: The balanceable part of the MD step is 15%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.2%. 87: 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.019 0.009 198.9 +87: Time: 0.063 0.032 199.2 87: (ns/day) (hour/ns) -87: Performance: 155.267 0.155 +87: Performance: 46.187 0.520 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 87: @@ -102473,7 +102546,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads @@ -102509,21 +102582,21 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 4.7%. -87: The balanceable part of the MD step is 41%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 2.0%. +87: Average load imbalance: 5.3%. +87: The balanceable part of the MD step is 32%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.7%. 87: 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.013 0.007 197.8 +87: Time: 0.058 0.029 199.1 87: (ns/day) (hour/ns) -87: Performance: 216.245 0.111 +87: Performance: 50.702 0.473 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1398 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (4489 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -102550,7 +102623,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads @@ -102586,18 +102659,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.6%. -87: The balanceable part of the MD step is 49%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.8%. +87: Average load imbalance: 1.4%. +87: The balanceable part of the MD step is 50%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.7%. 87: 87: 87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.020 0.010 198.5 +87: Time: 0.031 0.016 198.3 87: (ns/day) (hour/ns) -87: Performance: 144.079 0.167 +87: Performance: 92.937 0.258 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -102623,7 +102696,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads @@ -102659,18 +102732,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.4%. -87: The balanceable part of the MD step is 45%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.1%. +87: Average load imbalance: 0.3%. +87: The balanceable part of the MD step is 48%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.2%. 87: 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 42 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.011 0.005 197.8 +87: Time: 0.052 0.026 198.9 87: (ns/day) (hour/ns) -87: Performance: 271.016 0.089 +87: Performance: 56.610 0.424 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -102698,7 +102771,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads @@ -102735,17 +102808,17 @@ 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 2.2%. -87: The balanceable part of the MD step is 41%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.9%. +87: The balanceable part of the MD step is 28%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.6%. 87: 87: -87: NOTE: 43 % of the run time was spent communicating energies, +87: NOTE: 41 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.009 0.005 196.3 +87: Time: 0.026 0.013 196.8 87: (ns/day) (hour/ns) -87: Performance: 321.786 0.075 +87: Performance: 110.612 0.217 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -102774,7 +102847,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads @@ -102810,18 +102883,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.8%. -87: The balanceable part of the MD step is 40%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.5%. +87: Average load imbalance: 1.9%. +87: The balanceable part of the MD step is 41%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.8%. 87: 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.013 0.007 197.5 +87: Time: 0.056 0.028 199.1 87: (ns/day) (hour/ns) -87: Performance: 219.594 0.109 +87: Performance: 52.321 0.459 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 87: @@ -102850,7 +102923,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads @@ -102886,18 +102959,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.2%. -87: The balanceable part of the MD step is 39%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.3%. +87: Average load imbalance: 1.8%. +87: The balanceable part of the MD step is 32%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.6%. 87: 87: -87: NOTE: 45 % of the run time was spent communicating energies, +87: NOTE: 53 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.015 0.008 197.5 +87: Time: 0.042 0.021 198.6 87: (ns/day) (hour/ns) -87: Performance: 187.320 0.128 +87: Performance: 70.203 0.342 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 87: @@ -102926,7 +102999,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads @@ -102962,21 +103035,21 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.7%. -87: The balanceable part of the MD step is 43%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.1%. +87: Average load imbalance: 1.2%. +87: The balanceable part of the MD step is 45%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.5%. 87: 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 50 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.025 0.012 198.1 +87: Time: 0.218 0.109 199.8 87: (ns/day) (hour/ns) -87: Performance: 118.267 0.203 +87: Performance: 13.466 1.782 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1395 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (3929 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -102998,7 +103071,7 @@ 87: 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: @@ -103033,9 +103106,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.015 0.008 198.0 +87: Time: 0.270 0.135 199.8 87: (ns/day) (hour/ns) -87: Performance: 188.397 0.127 +87: Performance: 10.850 2.212 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -103056,7 +103129,7 @@ 87: 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: @@ -103091,9 +103164,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.011 0.006 197.2 +87: Time: 0.032 0.016 196.6 87: (ns/day) (hour/ns) -87: Performance: 264.403 0.091 +87: Performance: 89.859 0.267 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -103124,7 +103197,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: @@ -103159,9 +103232,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 197.5 +87: Time: 0.068 0.034 199.2 87: (ns/day) (hour/ns) -87: Performance: 212.654 0.113 +87: Performance: 42.868 0.560 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -103193,7 +103266,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: @@ -103228,9 +103301,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.013 0.007 197.6 +87: Time: 0.095 0.048 199.1 87: (ns/day) (hour/ns) -87: Performance: 221.445 0.108 +87: Performance: 30.778 0.780 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 87: @@ -103262,7 +103335,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: @@ -103297,9 +103370,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 2.378 1.189 200.0 +87: Time: 0.054 0.028 193.3 87: (ns/day) (hour/ns) -87: Performance: 1.235 19.432 +87: Performance: 52.984 0.453 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 87: @@ -103331,7 +103404,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: @@ -103366,12 +103439,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 2.025 1.012 200.0 +87: Time: 0.061 0.031 198.0 87: (ns/day) (hour/ns) -87: Performance: 1.451 16.544 +87: Performance: 47.573 0.504 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (3856 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (4624 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -103393,7 +103466,7 @@ 87: 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: @@ -103428,9 +103501,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.426 0.713 200.0 +87: Time: 0.063 0.032 197.6 87: (ns/day) (hour/ns) -87: Performance: 2.059 11.656 +87: Performance: 45.876 0.523 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -103451,7 +103524,7 @@ 87: 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: @@ -103486,9 +103559,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.927 0.964 200.0 +87: Time: 0.132 0.070 188.2 87: (ns/day) (hour/ns) -87: Performance: 1.524 15.748 +87: Performance: 20.965 1.145 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -103511,7 +103584,7 @@ 87: 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: @@ -103546,9 +103619,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.902 0.451 200.0 +87: Time: 0.063 0.032 199.1 87: (ns/day) (hour/ns) -87: Performance: 3.255 7.372 +87: Performance: 46.344 0.518 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -103572,7 +103645,7 @@ 87: 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: @@ -103607,9 +103680,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.009 0.504 200.0 +87: Time: 0.177 0.091 194.8 87: (ns/day) (hour/ns) -87: Performance: 2.912 8.243 +87: Performance: 16.194 1.482 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 87: @@ -103633,7 +103706,7 @@ 87: 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: @@ -103668,9 +103741,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.016 0.008 198.1 +87: Time: 0.108 0.054 199.6 87: (ns/day) (hour/ns) -87: Performance: 185.281 0.130 +87: Performance: 27.041 0.888 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 87: @@ -103694,7 +103767,7 @@ 87: 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: @@ -103729,12 +103802,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.027 0.014 198.8 +87: Time: 0.082 0.041 199.0 87: (ns/day) (hour/ns) -87: Performance: 107.658 0.223 +87: Performance: 35.601 0.674 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (4751 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (6490 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -103756,7 +103829,7 @@ 87: 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: @@ -103791,9 +103864,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.082 0.041 199.6 +87: Time: 0.102 0.051 198.8 87: (ns/day) (hour/ns) -87: Performance: 35.945 0.668 +87: Performance: 28.688 0.837 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -103814,7 +103887,7 @@ 87: 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: @@ -103849,9 +103922,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.011 0.005 197.3 +87: Time: 0.055 0.029 186.4 87: (ns/day) (hour/ns) -87: Performance: 267.602 0.090 +87: Performance: 49.869 0.481 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -103874,7 +103947,7 @@ 87: 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: @@ -103909,9 +103982,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.011 0.005 197.8 +87: Time: 1.694 0.847 199.9 87: (ns/day) (hour/ns) -87: Performance: 276.136 0.087 +87: Performance: 1.733 13.846 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -103935,7 +104008,7 @@ 87: 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: @@ -103970,9 +104043,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.026 0.013 198.6 +87: Time: 0.105 0.052 199.4 87: (ns/day) (hour/ns) -87: Performance: 111.582 0.215 +87: Performance: 28.009 0.857 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: @@ -103996,7 +104069,7 @@ 87: 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: @@ -104031,9 +104104,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 197.8 +87: Time: 0.072 0.037 198.4 87: (ns/day) (hour/ns) -87: Performance: 204.732 0.117 +87: Performance: 40.238 0.596 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: @@ -104057,7 +104130,7 @@ 87: 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: @@ -104091,13 +104164,16 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 17 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.495 0.247 200.0 +87: Time: 0.252 0.126 199.7 87: (ns/day) (hour/ns) -87: Performance: 5.935 4.044 +87: Performance: 11.627 2.064 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1681 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (7337 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -104119,7 +104195,7 @@ 87: 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: @@ -104154,9 +104230,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.015 0.008 185.4 +87: Time: 0.042 0.021 198.7 87: (ns/day) (hour/ns) -87: Performance: 183.594 0.131 +87: Performance: 69.965 0.343 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -104177,7 +104253,7 @@ 87: 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: @@ -104212,9 +104288,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.011 0.006 197.5 +87: Time: 0.068 0.034 199.0 87: (ns/day) (hour/ns) -87: Performance: 256.057 0.094 +87: Performance: 43.049 0.558 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -104245,7 +104321,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: @@ -104280,9 +104356,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.018 0.009 198.5 +87: Time: 0.604 0.302 199.9 87: (ns/day) (hour/ns) -87: Performance: 163.870 0.146 +87: Performance: 4.857 4.941 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -104314,7 +104390,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: @@ -104349,9 +104425,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.019 0.010 198.3 +87: Time: 0.596 0.306 194.7 87: (ns/day) (hour/ns) -87: Performance: 149.585 0.160 +87: Performance: 4.800 5.000 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 87: @@ -104383,7 +104459,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: @@ -104418,9 +104494,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.035 0.017 199.1 +87: Time: 0.055 0.030 183.0 87: (ns/day) (hour/ns) -87: Performance: 84.748 0.283 +87: Performance: 49.285 0.487 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 87: @@ -104452,7 +104528,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: @@ -104487,12 +104563,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.019 0.010 198.3 +87: Time: 0.476 0.238 199.9 87: (ns/day) (hour/ns) -87: Performance: 154.608 0.155 +87: Performance: 6.168 3.891 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1410 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (7891 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -104514,7 +104590,7 @@ 87: 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: @@ -104549,9 +104625,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.019 0.010 199.0 +87: Time: 0.064 0.032 199.2 87: (ns/day) (hour/ns) -87: Performance: 150.176 0.160 +87: Performance: 45.640 0.526 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -104572,7 +104648,7 @@ 87: 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: @@ -104607,9 +104683,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.012 0.006 197.7 +87: Time: 0.634 0.317 199.8 87: (ns/day) (hour/ns) -87: Performance: 247.091 0.097 +87: Performance: 4.629 5.185 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -104632,7 +104708,7 @@ 87: 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: @@ -104667,9 +104743,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.010 0.005 197.3 +87: Time: 0.036 0.018 198.7 87: (ns/day) (hour/ns) -87: Performance: 287.194 0.084 +87: Performance: 81.995 0.293 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -104693,7 +104769,7 @@ 87: 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: @@ -104728,9 +104804,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 198.2 +87: Time: 0.145 0.073 199.6 87: (ns/day) (hour/ns) -87: Performance: 204.284 0.117 +87: Performance: 20.248 1.185 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 87: @@ -104754,7 +104830,7 @@ 87: 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: @@ -104789,9 +104865,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 198.1 +87: Time: 0.191 0.096 199.7 87: (ns/day) (hour/ns) -87: Performance: 213.383 0.112 +87: Performance: 15.375 1.561 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 87: @@ -104815,7 +104891,7 @@ 87: 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: @@ -104850,12 +104926,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 198.0 +87: Time: 0.103 0.051 199.5 87: (ns/day) (hour/ns) -87: Performance: 215.195 0.112 +87: Performance: 28.546 0.841 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1388 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (3926 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -104877,7 +104953,7 @@ 87: 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: @@ -104912,9 +104988,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 198.0 +87: Time: 0.915 0.458 199.9 87: (ns/day) (hour/ns) -87: Performance: 207.581 0.116 +87: Performance: 3.210 7.478 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -104935,7 +105011,7 @@ 87: 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: @@ -104970,9 +105046,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.012 0.006 198.4 +87: Time: 0.035 0.019 187.0 87: (ns/day) (hour/ns) -87: Performance: 250.065 0.096 +87: Performance: 78.148 0.307 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -104995,7 +105071,7 @@ 87: 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: @@ -105030,9 +105106,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.009 0.005 197.3 +87: Time: 0.033 0.017 197.3 87: (ns/day) (hour/ns) -87: Performance: 306.056 0.078 +87: Performance: 86.981 0.276 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -105056,7 +105132,7 @@ 87: 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: @@ -105091,9 +105167,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 197.9 +87: Time: 0.065 0.033 199.2 87: (ns/day) (hour/ns) -87: Performance: 204.684 0.117 +87: Performance: 44.981 0.534 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 87: @@ -105117,7 +105193,7 @@ 87: 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: @@ -105152,9 +105228,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.015 0.008 197.7 +87: Time: 0.051 0.025 198.9 87: (ns/day) (hour/ns) -87: Performance: 189.077 0.127 +87: Performance: 57.831 0.415 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 87: @@ -105178,7 +105254,7 @@ 87: 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: @@ -105213,12 +105289,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.015 0.007 198.1 +87: Time: 0.033 0.017 198.7 87: (ns/day) (hour/ns) -87: Performance: 197.196 0.122 +87: Performance: 88.601 0.271 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1377 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (3998 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -105245,7 +105321,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads @@ -105281,15 +105357,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.2%. -87: The balanceable part of the MD step is 54%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.1%. +87: Average load imbalance: 0.4%. +87: The balanceable part of the MD step is 59%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.3%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.023 0.012 197.9 +87: Time: 0.153 0.077 199.3 87: (ns/day) (hour/ns) -87: Performance: 127.611 0.188 +87: Performance: 19.161 1.253 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -105315,7 +105391,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads @@ -105351,15 +105427,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.5%. -87: The balanceable part of the MD step is 55%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.8%. +87: Average load imbalance: 1.9%. +87: The balanceable part of the MD step is 25%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.5%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.019 0.010 197.5 +87: Time: 0.038 0.019 198.2 87: (ns/day) (hour/ns) -87: Performance: 149.825 0.160 +87: Performance: 75.613 0.317 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -105395,7 +105471,7 @@ 87: 87: 87: There were 5 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads @@ -105431,15 +105507,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.8%. -87: The balanceable part of the MD step is 48%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.4%. +87: Average load imbalance: 2.6%. +87: The balanceable part of the MD step is 45%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.2%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.016 0.008 196.9 +87: Time: 0.058 0.029 198.0 87: (ns/day) (hour/ns) -87: Performance: 178.939 0.134 +87: Performance: 50.139 0.479 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -105476,7 +105552,7 @@ 87: 87: 87: There were 5 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads @@ -105512,15 +105588,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.1%. -87: The balanceable part of the MD step is 46%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.5%. +87: Average load imbalance: 3.3%. +87: The balanceable part of the MD step is 47%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.6%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.021 0.010 198.3 +87: Time: 0.064 0.033 197.1 87: (ns/day) (hour/ns) -87: Performance: 141.225 0.170 +87: Performance: 45.127 0.532 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 87: @@ -105557,7 +105633,7 @@ 87: 87: 87: There were 5 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads @@ -105592,16 +105668,16 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 5.0%. -87: The balanceable part of the MD step is 47%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 2.4%. +87: DLB was off during the run due to low measured imbalance. +87: Average load imbalance: 2.9%. +87: The balanceable part of the MD step is 20%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.6%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.019 0.009 197.2 +87: Time: 0.041 0.021 197.9 87: (ns/day) (hour/ns) -87: Performance: 156.249 0.154 +87: Performance: 70.434 0.341 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 87: @@ -105638,7 +105714,7 @@ 87: 87: 87: There were 5 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads @@ -105673,19 +105749,19 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.8%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 5.2%. 87: The balanceable part of the MD step is 47%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.8%. +87: Part of the total run time spent waiting due to load imbalance: 2.4%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.022 0.011 197.6 +87: Time: 0.047 0.024 198.2 87: (ns/day) (hour/ns) -87: Performance: 134.512 0.178 +87: Performance: 62.089 0.387 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1420 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (3698 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -105712,7 +105788,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads @@ -105748,15 +105824,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.2%. -87: The balanceable part of the MD step is 57%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.7%. +87: Average load imbalance: 0.4%. +87: The balanceable part of the MD step is 43%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.2%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.019 0.009 197.5 +87: Time: 0.054 0.029 183.5 87: (ns/day) (hour/ns) -87: Performance: 154.732 0.155 +87: Performance: 49.942 0.481 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -105782,7 +105858,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads @@ -105818,15 +105894,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.9%. -87: The balanceable part of the MD step is 57%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.1%. +87: Average load imbalance: 3.1%. +87: The balanceable part of the MD step is 48%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.5%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.015 0.007 196.4 +87: Time: 0.198 0.107 185.9 87: (ns/day) (hour/ns) -87: Performance: 196.918 0.122 +87: Performance: 13.773 1.743 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -105854,7 +105930,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads @@ -105890,15 +105966,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.8%. -87: The balanceable part of the MD step is 53%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.9%. +87: Average load imbalance: 2.6%. +87: The balanceable part of the MD step is 20%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.5%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 196.1 +87: Time: 0.055 0.028 193.8 87: (ns/day) (hour/ns) -87: Performance: 204.399 0.117 +87: Performance: 51.981 0.462 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -105927,7 +106003,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads @@ -105963,15 +106039,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.2%. -87: The balanceable part of the MD step is 51%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.6%. +87: Average load imbalance: 1.5%. +87: The balanceable part of the MD step is 53%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.8%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.018 0.009 197.0 +87: Time: 0.054 0.027 198.5 87: (ns/day) (hour/ns) -87: Performance: 160.681 0.149 +87: Performance: 53.910 0.445 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 87: @@ -106000,7 +106076,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads @@ -106036,15 +106112,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.6%. -87: The balanceable part of the MD step is 52%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.4%. +87: Average load imbalance: 4.0%. +87: The balanceable part of the MD step is 37%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.5%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.026 0.013 197.9 +87: Time: 0.038 0.019 197.5 87: (ns/day) (hour/ns) -87: Performance: 112.730 0.213 +87: Performance: 75.534 0.318 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 87: @@ -106073,7 +106149,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads @@ -106110,17 +106186,17 @@ 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 2.9%. -87: The balanceable part of the MD step is 52%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.5%. +87: The balanceable part of the MD step is 29%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.8%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.018 0.009 197.0 +87: Time: 0.047 0.024 198.3 87: (ns/day) (hour/ns) -87: Performance: 162.420 0.148 +87: Performance: 62.061 0.387 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1430 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (4339 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -106142,7 +106218,7 @@ 87: 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: @@ -106177,9 +106253,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.018 0.009 197.0 +87: Time: 0.058 0.029 197.8 87: (ns/day) (hour/ns) -87: Performance: 160.480 0.150 +87: Performance: 49.937 0.481 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -106200,7 +106276,7 @@ 87: 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: @@ -106235,9 +106311,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 195.7 +87: Time: 0.075 0.038 198.6 87: (ns/day) (hour/ns) -87: Performance: 209.348 0.115 +87: Performance: 39.123 0.613 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -106268,7 +106344,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: @@ -106303,9 +106379,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.013 0.007 195.9 +87: Time: 1.708 0.854 199.9 87: (ns/day) (hour/ns) -87: Performance: 216.313 0.111 +87: Performance: 1.719 13.962 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -106337,7 +106413,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: @@ -106372,9 +106448,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.016 0.008 196.3 +87: Time: 0.100 0.051 197.2 87: (ns/day) (hour/ns) -87: Performance: 174.796 0.137 +87: Performance: 28.842 0.832 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 87: @@ -106406,7 +106482,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: @@ -106441,9 +106517,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.020 0.010 196.9 +87: Time: 0.127 0.064 198.6 87: (ns/day) (hour/ns) -87: Performance: 145.734 0.165 +87: Performance: 22.887 1.049 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 87: @@ -106475,7 +106551,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: @@ -106510,12 +106586,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.022 0.011 197.2 +87: Time: 0.085 0.043 198.0 87: (ns/day) (hour/ns) -87: Performance: 131.446 0.183 +87: Performance: 34.267 0.700 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1427 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (7154 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -106537,7 +106613,7 @@ 87: 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: @@ -106572,9 +106648,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.018 0.009 196.9 +87: Time: 2.527 1.264 200.0 87: (ns/day) (hour/ns) -87: Performance: 164.832 0.146 +87: Performance: 1.162 20.649 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -106595,7 +106671,7 @@ 87: 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: @@ -106630,9 +106706,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 196.0 +87: Time: 1.846 0.923 199.9 87: (ns/day) (hour/ns) -87: Performance: 212.647 0.113 +87: Performance: 1.591 15.087 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -106655,7 +106731,7 @@ 87: 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: @@ -106690,9 +106766,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.016 0.008 196.8 +87: Time: 2.650 1.325 200.0 87: (ns/day) (hour/ns) -87: Performance: 178.643 0.134 +87: Performance: 1.108 21.656 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -106716,7 +106792,7 @@ 87: 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: @@ -106751,9 +106827,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.018 0.009 196.8 +87: Time: 2.988 1.494 200.0 87: (ns/day) (hour/ns) -87: Performance: 159.333 0.151 +87: Performance: 0.983 24.413 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: @@ -106777,7 +106853,7 @@ 87: 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: @@ -106812,9 +106888,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.019 0.009 197.1 +87: Time: 0.375 0.188 199.3 87: (ns/day) (hour/ns) -87: Performance: 155.073 0.155 +87: Performance: 7.812 3.072 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: @@ -106838,7 +106914,7 @@ 87: 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 87: @@ -106872,19 +106948,22 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 16 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.046 0.023 198.6 +87: Time: 0.298 0.171 173.7 87: (ns/day) (hour/ns) -87: Performance: 63.421 0.378 +87: Performance: 8.566 2.802 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1444 ms) -87: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (24658 ms total) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (9752 ms) +87: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (74599 ms total) 87: 87: [----------] Global test environment tear-down -87: [==========] 13 tests from 1 test suite ran. (24688 ms total) +87: [==========] 13 tests from 1 test suite ran. (74793 ms total) 87: [ PASSED ] 13 tests. -87/92 Test #87: MdrunCoordinationConstraintsTests2Ranks ... Passed 24.70 sec +87/92 Test #87: MdrunCoordinationConstraintsTests2Ranks ... Passed 74.88 sec test 88 Start 88: MdrunFEPTests @@ -106911,7 +106990,7 @@ 88: 88: 88: There were 2 NOTEs -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsembleTest_ContinuationPreservesExpandedEnsembleState.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 88: @@ -106952,10 +107031,10 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.044 0.022 199.8 +88: Time: 0.858 0.429 200.0 88: (ns/day) (hour/ns) -88: Performance: 66.350 0.362 -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Performance: 3.421 7.015 +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsembleTest_ContinuationPreservesExpandedEnsembleState.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Overriding nsteps with value passed on the command line: 8 steps, 0.008 ps 88: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -106975,10 +107054,10 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.024 0.012 199.1 +88: Time: 0.200 0.100 199.6 88: (ns/day) (hour/ns) -88: Performance: 65.426 0.367 -88: [ OK ] ExpandedEnsembleTest.ContinuationPreservesExpandedEnsembleState (58 ms) +88: Performance: 7.750 3.097 +88: [ OK ] ExpandedEnsembleTest.ContinuationPreservesExpandedEnsembleState (700 ms) 88: [ RUN ] ExpandedEnsembleTest.WeightEquilibrationReported 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsembleTest_WeightEquilibrationReported_input.mdp]: @@ -106996,7 +107075,7 @@ 88: 88: 88: There were 2 NOTEs -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsembleTest_WeightEquilibrationReported.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 88: @@ -107037,11 +107116,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.048 0.024 199.8 +88: Time: 0.189 0.095 199.8 88: (ns/day) (hour/ns) -88: Performance: 7.151 3.356 -88: [ OK ] ExpandedEnsembleTest.WeightEquilibrationReported (38 ms) -88: [----------] 2 tests from ExpandedEnsembleTest (96 ms total) +88: Performance: 1.825 13.153 +88: [ OK ] ExpandedEnsembleTest.WeightEquilibrationReported (300 ms) +88: [----------] 2 tests from ExpandedEnsembleTest (1000 ms total) 88: 88: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s @@ -107075,7 +107154,7 @@ 88: There were 3 NOTEs 88: 88: There was 1 WARNING -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_s_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 10 to 100, rlist from 1 to 1 88: @@ -107089,7 +107168,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -272702275 +88: Setting the LD random seed to -39256611 88: 88: Generated 153 of the 153 non-bonded parameter combinations 88: @@ -107130,12 +107209,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.058 0.029 199.6 +88: Time: 0.448 0.230 194.8 88: (ns/day) (hour/ns) -88: Performance: 62.079 0.387 +88: Performance: 7.894 3.040 88: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_s_energy.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 trr version: GMX_trn_file (single precision) -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s (244 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s (1731 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_vdw/grompp.mdp, line 148]: @@ -107167,7 +107246,7 @@ 88: There were 3 NOTEs 88: 88: There was 1 WARNING -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_vdw_s_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 10 to 100, rlist from 1 to 1 88: @@ -107181,7 +107260,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -1073754921 +88: Setting the LD random seed to -749081121 88: 88: Generated 153 of the 153 non-bonded parameter combinations 88: @@ -107221,12 +107300,16 @@ 88: 88: Writing final coordinates. 88: +88: NOTE: 16 % of the run time was spent in domain decomposition, +88: 9 % of the run time was spent in pair search, +88: you might want to increase nstlist (this has no effect on accuracy) +88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.057 0.029 199.7 +88: Time: 2.840 1.420 200.0 88: (ns/day) (hour/ns) -88: Performance: 63.061 0.381 +88: Performance: 1.278 18.785 88: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_vdw_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s (110 ms) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s (3076 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether/grompp.mdp, line 147]: @@ -107266,7 +107349,7 @@ 88: There were 4 NOTEs 88: 88: There was 1 WARNING -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_s_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 10 to 100, rlist from 1 to 1 88: @@ -107280,7 +107363,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -177226785 +88: Setting the LD random seed to -307233859 88: 88: Generated 153 of the 153 non-bonded parameter combinations 88: @@ -107321,11 +107404,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.047 0.024 199.6 +88: Time: 0.816 0.408 199.9 88: (ns/day) (hour/ns) -88: Performance: 76.946 0.312 +88: Performance: 4.447 5.397 88: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s (104 ms) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s (2140 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-net-charge/grompp.mdp, line 147]: @@ -107364,7 +107447,7 @@ 88: neutralize your system with counter ions, possibly in combination with a 88: physiological salt concentration. 88: -88: Setting the LD random seed to -272635043 +88: Setting the LD random seed to -239617318 88: 88: Generated 171 of the 171 non-bonded parameter combinations 88: @@ -107410,7 +107493,7 @@ 88: There were 5 NOTEs 88: 88: There were 2 WARNINGs -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_net_charge_s_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 10 to 50, rlist from 1.004 to 1.101 88: @@ -107451,11 +107534,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.054 0.027 199.7 +88: Time: 1.185 0.593 199.9 88: (ns/day) (hour/ns) -88: Performance: 66.810 0.359 +88: Performance: 3.060 7.842 88: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_net_charge_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s (200 ms) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s (1471 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-decouple-counter-charge/grompp.mdp, line 147]: @@ -107494,7 +107577,7 @@ 88: neutralize your system with counter ions, possibly in combination with a 88: physiological salt concentration. 88: -88: Setting the LD random seed to -385908749 +88: Setting the LD random seed to -1074037042 88: 88: Generated 190 of the 190 non-bonded parameter combinations 88: @@ -107544,7 +107627,7 @@ 88: There were 5 NOTEs 88: 88: There were 2 WARNINGs -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_decouple_counter_charge_s_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 10 to 50, rlist from 1.004 to 1.102 88: @@ -107585,11 +107668,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.048 0.024 199.6 +88: Time: 0.378 0.189 199.7 88: (ns/day) (hour/ns) -88: Performance: 74.716 0.321 +88: Performance: 9.579 2.505 88: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_decouple_counter_charge_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s (39 ms) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s (422 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/expanded/grompp.mdp, line 171]: @@ -107626,7 +107709,7 @@ 88: There were 4 NOTEs 88: 88: There was 1 WARNING -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_expanded_s_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 10 to 100, rlist from 1 to 1 88: @@ -107640,7 +107723,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 100 steps, 0.1 ps. -88: Setting the LD random seed to 1475853171 +88: Setting the LD random seed to -1159797794 88: 88: Generated 153 of the 153 non-bonded parameter combinations 88: @@ -107681,11 +107764,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.250 0.125 199.9 +88: Time: 6.005 3.003 200.0 88: (ns/day) (hour/ns) -88: Performance: 69.659 0.345 +88: Performance: 2.906 8.259 88: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_expanded_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s (209 ms) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s (4539 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/relative/grompp.mdp]: @@ -107772,7 +107855,7 @@ 88: There were 2 NOTEs 88: 88: There were 11 WARNINGs -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_s_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 10 to 100, rlist from 1 to 1 88: @@ -107786,7 +107869,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -76617281 +88: Setting the LD random seed to -220791845 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -107825,11 +107908,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.094 0.047 199.8 +88: Time: 1.568 0.784 199.9 88: (ns/day) (hour/ns) -88: Performance: 38.457 0.624 +88: Performance: 2.313 10.376 88: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s (129 ms) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s (2742 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/relative-position-restraints/grompp.mdp]: @@ -107922,7 +108005,7 @@ 88: There were 3 NOTEs 88: 88: There were 11 WARNINGs -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_position_restraints_s_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 10 to 100, rlist from 1 to 1 88: @@ -107936,7 +108019,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -471339046 +88: Setting the LD random seed to 1069922303 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -107975,11 +108058,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.084 0.042 199.8 +88: Time: 6.078 3.039 200.0 88: (ns/day) (hour/ns) -88: Performance: 43.008 0.558 +88: Performance: 0.597 40.202 88: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_position_restraints_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s (125 ms) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s (4348 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/restraints/grompp.mdp]: @@ -108006,7 +108089,7 @@ 88: There were 2 NOTEs 88: 88: There was 1 WARNING -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_restraints_s_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 10 to 100, rlist from 1 to 1 88: @@ -108020,7 +108103,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -50737313 +88: Setting the LD random seed to -571491905 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -108059,11 +108142,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.034 0.017 199.4 +88: Time: 3.814 1.907 200.0 88: (ns/day) (hour/ns) -88: Performance: 105.078 0.228 +88: Performance: 0.951 25.228 88: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_restraints_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s (97 ms) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s (2716 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/simtemp/grompp.mdp]: @@ -108084,7 +108167,7 @@ 88: There was 1 NOTE 88: 88: There was 1 WARNING -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_simtemp_s_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 10 to 100, rlist from 1 to 1 88: @@ -108102,11 +108185,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.018 0.009 198.7 +88: Time: 0.214 0.107 199.6 88: (ns/day) (hour/ns) -88: Performance: 201.920 0.119 +88: Performance: 16.944 1.416 88: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_simtemp_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Setting the LD random seed to -79299141 +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Setting the LD random seed to -1417806089 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -108141,7 +108224,7 @@ 88: Estimate for the relative computational load of the PME mesh part: 0.88 88: 88: This run will generate roughly 0 Mb of data -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s (89 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s (796 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/transformAtoB/grompp.mdp]: @@ -108176,7 +108259,7 @@ 88: There were 3 NOTEs 88: 88: There was 1 WARNING -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_transformAtoB_s_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 10 to 100, rlist from 1 to 1 88: @@ -108190,7 +108273,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -1342182721 +88: Setting the LD random seed to -1342182541 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -108229,11 +108312,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.059 0.029 199.8 +88: Time: 3.604 1.802 200.0 88: (ns/day) (hour/ns) -88: Performance: 61.845 0.388 +88: Performance: 1.007 23.836 88: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_transformAtoB_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s (111 ms) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s (2919 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/vdwalone/grompp.mdp]: @@ -108268,7 +108351,7 @@ 88: There were 3 NOTEs 88: 88: There was 1 WARNING -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_vdwalone_s_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 10 to 100, rlist from 1 to 1 88: @@ -108282,7 +108365,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to 1540832765 +88: Setting the LD random seed to -620884328 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -108321,17 +108404,17 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.038 0.019 199.7 +88: Time: 0.357 0.178 199.8 88: (ns/day) (hour/ns) -88: Performance: 95.945 0.250 +88: Performance: 10.170 2.360 88: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_vdwalone_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s (99 ms) -88: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (1561 ms total) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s (1056 ms) +88: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (27963 ms total) 88: 88: [----------] Global test environment tear-down -88: [==========] 14 tests from 2 test suites ran. (1695 ms total) +88: [==========] 14 tests from 2 test suites ran. (29380 ms total) 88: [ PASSED ] 14 tests. -88/92 Test #88: MdrunFEPTests ............................. Passed 1.71 sec +88/92 Test #88: MdrunFEPTests ............................. Passed 29.48 sec test 89 Start 89: MdrunPullTests @@ -108357,7 +108440,7 @@ 89: 2 3 5 0.575 nm 0.600 nm 89: 89: There was 1 NOTE -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 1 MPI thread @@ -108391,11 +108474,11 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.036 0.018 199.5 +89: Time: 0.297 0.149 199.8 89: (ns/day) (hour/ns) -89: Performance: 99.325 0.242 +89: Performance: 12.194 1.968 89: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_0.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (243 ms) +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (1782 ms) 89: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/1 89: Generating 1-4 interactions: fudge = 0.5 89: Pull group 1 'r_1' has 3 atoms @@ -108412,7 +108495,7 @@ 89: 2 3 5 0.301 nm 0.400 nm 89: 89: There was 1 NOTE -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 1 MPI thread @@ -108445,12 +108528,15 @@ 89: 89: Writing final coordinates. 89: +89: NOTE: 14 % of the run time was spent in pair search, +89: you might want to increase nstlist (this has no effect on accuracy) +89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.038 0.019 199.5 +89: Time: 0.162 0.081 199.8 89: (ns/day) (hour/ns) -89: Performance: 94.594 0.254 +89: Performance: 22.363 1.073 89: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_1.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (240 ms) +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (813 ms) 89: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/2 89: Generating 1-4 interactions: fudge = 0.5 89: Pull group 1 'r_1' has 3 atoms @@ -108470,7 +108556,7 @@ 89: 3 3 8 0.331 nm 0.400 nm 89: 89: There was 1 NOTE -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 1 MPI thread @@ -108504,11 +108590,11 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.037 0.019 199.4 +89: Time: 0.193 0.097 199.8 89: (ns/day) (hour/ns) -89: Performance: 97.483 0.246 +89: Performance: 18.738 1.281 89: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_2.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (244 ms) +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (759 ms) 89: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/3 89: Generating 1-4 interactions: fudge = 0.5 89: Pull group 1 'r_1' has 3 atoms @@ -108527,7 +108613,7 @@ 89: 2 3 5 0.050 nm 0.000 nm 89: 89: There was 1 NOTE -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 1 MPI thread @@ -108561,17 +108647,17 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.040 0.020 199.5 +89: Time: 0.309 0.155 199.8 89: (ns/day) (hour/ns) -89: Performance: 91.573 0.262 +89: Performance: 11.734 2.045 89: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_3.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (244 ms) -89: [----------] 4 tests from PullTest/PullIntegrationTest (973 ms total) +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (880 ms) +89: [----------] 4 tests from PullTest/PullIntegrationTest (4237 ms total) 89: 89: [----------] Global test environment tear-down -89: [==========] 4 tests from 1 test suite ran. (996 ms total) +89: [==========] 4 tests from 1 test suite ran. (4628 ms total) 89: [ PASSED ] 4 tests. -89/92 Test #89: MdrunPullTests ............................ Passed 1.01 sec +89/92 Test #89: MdrunPullTests ............................ Passed 4.70 sec test 90 Start 90: MdrunRotationTests @@ -108602,7 +108688,7 @@ 90: trr version: GMX_trn_file (single precision) 90: 90: There were 2 NOTEs -90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +90: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 90: Can not increase nstlist because an NVE ensemble is used 90: Using 1 MPI thread @@ -108615,7 +108701,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -148898353 +90: Setting the LD random seed to -281258436 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -108634,13 +108720,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.021 0.010 198.9 +90: Time: 0.293 0.147 199.8 90: (ns/day) (hour/ns) -90: Performance: 433.868 0.055 +90: Performance: 30.611 0.784 90: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (17 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (192 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 90: Enforced rotation: Group 0 (iso-pf) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -108661,7 +108747,7 @@ 90: Reading them from /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/rotref.0.trr. 90: 90: There were 2 NOTEs -90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +90: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 90: Can not increase nstlist because an NVE ensemble is used 90: Using 1 MPI thread @@ -108674,7 +108760,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -805339697 +90: Setting the LD random seed to 1308459989 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -108693,13 +108779,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.017 0.009 198.7 +90: Time: 0.159 0.080 199.5 90: (ns/day) (hour/ns) -90: Performance: 524.878 0.046 +90: Performance: 56.375 0.426 90: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (14 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (148 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 90: Enforced rotation: Group 0 (pm) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -108720,7 +108806,7 @@ 90: Reading them from /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/rotref.0.trr. 90: 90: There were 2 NOTEs -90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +90: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 90: Can not increase nstlist because an NVE ensemble is used 90: Using 1 MPI thread @@ -108733,7 +108819,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -809638346 +90: Setting the LD random seed to -571503393 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -108752,13 +108838,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.017 0.008 198.7 +90: Time: 0.149 0.075 199.6 90: (ns/day) (hour/ns) -90: Performance: 539.453 0.044 +90: Performance: 60.174 0.399 90: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (14 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (106 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 90: Enforced rotation: Group 0 (pm-pf) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -108779,7 +108865,7 @@ 90: Reading them from /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/rotref.0.trr. 90: 90: There were 2 NOTEs -90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +90: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 90: Can not increase nstlist because an NVE ensemble is used 90: Using 1 MPI thread @@ -108792,7 +108878,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -675349505 +90: Setting the LD random seed to 2113928604 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -108811,13 +108897,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.015 0.008 198.5 +90: Time: 0.053 0.027 199.0 90: (ns/day) (hour/ns) -90: Performance: 587.668 0.041 +90: Performance: 169.366 0.142 90: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (13 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (48 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 90: Enforced rotation: Group 0 (rm) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -108838,7 +108924,7 @@ 90: Reading them from /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/rotref.0.trr. 90: 90: There were 2 NOTEs -90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +90: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 90: Can not increase nstlist because an NVE ensemble is used 90: Using 1 MPI thread @@ -108851,7 +108937,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -563225221 +90: Setting the LD random seed to -10529878 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -108869,14 +108955,17 @@ 90: 90: Writing final coordinates. 90: +90: NOTE: 19 % of the run time was spent in pair search, +90: you might want to increase nstlist (this has no effect on accuracy) +90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.022 0.011 199.4 +90: Time: 3.498 1.749 200.0 90: (ns/day) (hour/ns) -90: Performance: 398.582 0.060 +90: Performance: 2.569 9.344 90: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 (16 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 (1882 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 90: Enforced rotation: Group 0 (rm-pf) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -108897,7 +108986,7 @@ 90: Reading them from /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/rotref.0.trr. 90: 90: There were 2 NOTEs -90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +90: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 90: Can not increase nstlist because an NVE ensemble is used 90: Using 1 MPI thread @@ -108910,7 +108999,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -1309692498 +90: Setting the LD random seed to 2087711614 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -108929,13 +109018,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.017 0.008 198.7 +90: Time: 0.228 0.114 199.6 90: (ns/day) (hour/ns) -90: Performance: 536.993 0.045 +90: Performance: 39.312 0.611 90: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (14 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (140 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 90: Enforced rotation: Group 0 (rm2) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -108956,7 +109045,7 @@ 90: Reading them from /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/rotref.0.trr. 90: 90: There were 2 NOTEs -90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +90: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 90: Can not increase nstlist because an NVE ensemble is used 90: Using 1 MPI thread @@ -108969,7 +109058,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -706750599 +90: Setting the LD random seed to -235145271 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -108988,13 +109077,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.017 0.009 198.8 +90: Time: 0.101 0.051 199.4 90: (ns/day) (hour/ns) -90: Performance: 512.167 0.047 +90: Performance: 88.358 0.272 90: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (14 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (84 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 90: Enforced rotation: Group 0 (rm2-pf) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -109015,7 +109104,7 @@ 90: Reading them from /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/rotref.0.trr. 90: 90: There were 2 NOTEs -90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +90: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 90: Can not increase nstlist because an NVE ensemble is used 90: Using 1 MPI thread @@ -109028,7 +109117,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to 2136980351 +90: Setting the LD random seed to -52527653 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -109047,13 +109136,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.016 0.008 198.8 +90: Time: 0.194 0.097 199.7 90: (ns/day) (hour/ns) -90: Performance: 547.128 0.044 +90: Performance: 46.319 0.518 90: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (14 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (119 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 90: Enforced rotation: Group 0 (flex) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -109074,7 +109163,7 @@ 90: Reading them from /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/rotref.0.trr. 90: 90: There were 2 NOTEs -90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +90: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 90: Can not increase nstlist because an NVE ensemble is used 90: Using 1 MPI thread @@ -109087,7 +109176,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -1677994241 +90: Setting the LD random seed to 533161966 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -109106,13 +109195,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.019 0.009 198.8 +90: Time: 0.102 0.051 199.5 90: (ns/day) (hour/ns) -90: Performance: 477.043 0.050 +90: Performance: 87.923 0.273 90: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (15 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (102 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 90: Enforced rotation: Group 0 (flex-t) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -109133,7 +109222,7 @@ 90: Reading them from /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/rotref.0.trr. 90: 90: There were 2 NOTEs -90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +90: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 90: Can not increase nstlist because an NVE ensemble is used 90: Using 1 MPI thread @@ -109146,7 +109235,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to 1577058303 +90: Setting the LD random seed to -138453509 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -109165,13 +109254,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.020 0.010 198.9 +90: Time: 0.168 0.084 199.6 90: (ns/day) (hour/ns) -90: Performance: 457.616 0.052 +90: Performance: 53.465 0.449 90: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (15 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (216 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 90: Enforced rotation: Group 0 (flex2) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -109192,7 +109281,7 @@ 90: Reading them from /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/rotref.0.trr. 90: 90: There were 2 NOTEs -90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +90: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 90: Can not increase nstlist because an NVE ensemble is used 90: Using 1 MPI thread @@ -109205,7 +109294,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to 2011480023 +90: Setting the LD random seed to 330873855 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -109224,13 +109313,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.020 0.010 199.0 +90: Time: 0.131 0.066 199.6 90: (ns/day) (hour/ns) -90: Performance: 446.238 0.054 +90: Performance: 68.473 0.351 90: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (16 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (145 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 90: Enforced rotation: Group 0 (flex2-t) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -109251,7 +109340,7 @@ 90: Reading them from /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/rotref.0.trr. 90: 90: There were 2 NOTEs -90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +90: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 90: Can not increase nstlist because an NVE ensemble is used 90: Using 1 MPI thread @@ -109264,7 +109353,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to 2011129837 +90: Setting the LD random seed to -335613985 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -109282,20 +109371,23 @@ 90: 90: Writing final coordinates. 90: +90: NOTE: 18 % of the run time was spent in pair search, +90: you might want to increase nstlist (this has no effect on accuracy) +90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.020 0.010 199.0 +90: Time: 3.784 1.892 200.0 90: (ns/day) (hour/ns) -90: Performance: 448.713 0.053 +90: Performance: 2.374 10.108 90: Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (15 ms) -90: [----------] 12 tests from RotationWorks/RotationTest (183 ms total) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (1985 ms) +90: [----------] 12 tests from RotationWorks/RotationTest (5176 ms total) 90: 90: [----------] Global test environment tear-down -90: [==========] 12 tests from 1 test suite ran. (204 ms total) +90: [==========] 12 tests from 1 test suite ran. (5349 ms total) 90: [ PASSED ] 12 tests. -90/92 Test #90: MdrunRotationTests ........................ Passed 0.22 sec +90/92 Test #90: MdrunRotationTests ........................ Passed 5.40 sec test 91 Start 91: MdrunSimulatorComparison @@ -109308,7 +109400,7 @@ 91: 91: YOU HAVE 82 DISABLED TESTS 91: -91/92 Test #91: MdrunSimulatorComparison .................. Passed 0.01 sec +91/92 Test #91: MdrunSimulatorComparison .................. Passed 0.05 sec test 92 Start 92: MdrunVirtualSiteTests @@ -109349,7 +109441,7 @@ 92: 92: 92: There were 4 NOTEs -92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +92: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Can not increase nstlist because an NVE ensemble is used 92: Update groups can not be used for this system because an incompatible virtual site type is used @@ -109379,24 +109471,24 @@ 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. -92: Average load imbalance: 2.0%. -92: The balanceable part of the MD step is 35%, load imbalance is computed from this. -92: Part of the total run time spent waiting due to load imbalance: 0.7%. +92: Average load imbalance: 2.8%. +92: The balanceable part of the MD step is 38%, load imbalance is computed from this. +92: Part of the total run time spent waiting due to load imbalance: 1.1%. 92: 92: -92: NOTE: 48 % of the run time was spent communicating energies, +92: NOTE: 49 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.023 0.012 199.1 +92: Time: 0.063 0.031 199.4 92: (ns/day) (hour/ns) -92: Performance: 66.357 0.362 +92: Performance: 24.720 0.971 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: trr version: GMX_trn_file (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (18 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (93 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1_input.mdp]: @@ -109422,7 +109514,7 @@ 92: 92: 92: There were 4 NOTEs -92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +92: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Can not increase nstlist because an NVE ensemble is used 92: Update groups can not be used for this system because an incompatible virtual site type is used @@ -109452,23 +109544,23 @@ 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. -92: Average load imbalance: 2.8%. +92: Average load imbalance: 0.0%. 92: The balanceable part of the MD step is 36%, load imbalance is computed from this. -92: Part of the total run time spent waiting due to load imbalance: 1.0%. +92: Part of the total run time spent waiting due to load imbalance: 0.0%. 92: 92: -92: NOTE: 46 % of the run time was spent communicating energies, +92: NOTE: 58 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.016 0.008 198.2 +92: Time: 0.036 0.018 198.8 92: (ns/day) (hour/ns) -92: Performance: 93.506 0.257 +92: Performance: 42.459 0.565 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (14 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (58 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2_input.mdp]: @@ -109495,7 +109587,7 @@ 92: 92: 92: There were 4 NOTEs -92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +92: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Can not increase nstlist because an NVE ensemble is used 92: Update groups can not be used for this system because an incompatible virtual site type is used @@ -109525,23 +109617,23 @@ 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. -92: Average load imbalance: 2.5%. +92: Average load imbalance: 4.6%. 92: The balanceable part of the MD step is 35%, load imbalance is computed from this. -92: Part of the total run time spent waiting due to load imbalance: 0.9%. +92: Part of the total run time spent waiting due to load imbalance: 1.6%. 92: 92: -92: NOTE: 46 % of the run time was spent communicating energies, +92: NOTE: 48 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.012 0.006 198.1 +92: Time: 0.060 0.030 199.2 92: (ns/day) (hour/ns) -92: Performance: 128.334 0.187 +92: Performance: 25.906 0.926 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (11 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (71 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]: @@ -109568,7 +109660,7 @@ 92: 92: 92: There were 4 NOTEs -92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +92: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 92: @@ -109608,14 +109700,14 @@ 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.015 0.007 197.7 +92: Time: 0.033 0.017 198.3 92: (ns/day) (hour/ns) -92: Performance: 105.214 0.228 +92: Performance: 47.028 0.510 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (16 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (111 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]: @@ -109642,7 +109734,7 @@ 92: 92: 92: There were 4 NOTEs -92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +92: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 92: @@ -109678,18 +109770,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 46 % of the run time was spent communicating energies, +92: NOTE: 42 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.012 0.006 196.8 +92: Time: 0.081 0.057 141.1 92: (ns/day) (hour/ns) -92: Performance: 128.221 0.187 +92: Performance: 13.558 1.770 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (15 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (204 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]: @@ -109716,7 +109808,7 @@ 92: 92: 92: There were 4 NOTEs -92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +92: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 92: @@ -109752,18 +109844,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 46 % of the run time was spent communicating energies, +92: NOTE: 53 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.012 0.006 198.3 +92: Time: 0.222 0.111 199.7 92: (ns/day) (hour/ns) -92: Performance: 127.432 0.188 +92: Performance: 7.010 3.424 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (15 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (203 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6_input.mdp]: @@ -109795,7 +109887,7 @@ 92: 92: 92: There were 5 NOTEs -92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +92: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 92: @@ -109831,18 +109923,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 47 % of the run time was spent communicating energies, +92: NOTE: 52 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.018 0.009 198.2 +92: Time: 0.068 0.034 199.0 92: (ns/day) (hour/ns) -92: Performance: 84.910 0.283 +92: Performance: 22.918 1.047 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (18 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (221 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7_input.mdp]: @@ -109874,7 +109966,7 @@ 92: 92: 92: There were 5 NOTEs -92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +92: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 92: @@ -109910,18 +110002,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 46 % of the run time was spent communicating energies, +92: NOTE: 41 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.013 0.007 197.6 +92: Time: 0.050 0.025 198.6 92: (ns/day) (hour/ns) -92: Performance: 118.965 0.202 +92: Performance: 30.776 0.780 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (15 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (142 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8_input.mdp]: @@ -109953,7 +110045,7 @@ 92: 92: 92: There were 5 NOTEs -92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +92: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 92: @@ -109989,18 +110081,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 48 % of the run time was spent communicating energies, +92: NOTE: 49 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.033 0.017 199.0 +92: Time: 0.089 0.045 199.4 92: (ns/day) (hour/ns) -92: Performance: 46.800 0.513 +92: Performance: 17.390 1.380 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (25 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (247 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9_input.mdp]: @@ -110027,7 +110119,7 @@ 92: 92: 92: There were 4 NOTEs -92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +92: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Can not increase nstlist because an NVE ensemble is used 92: Update groups can not be used for this system because an incompatible virtual site type is used @@ -110057,23 +110149,23 @@ 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. -92: Average load imbalance: 0.0%. -92: The balanceable part of the MD step is 38%, load imbalance is computed from this. -92: Part of the total run time spent waiting due to load imbalance: 0.0%. +92: Average load imbalance: 2.2%. +92: The balanceable part of the MD step is 37%, load imbalance is computed from this. +92: Part of the total run time spent waiting due to load imbalance: 0.8%. 92: 92: -92: NOTE: 47 % of the run time was spent communicating energies, +92: NOTE: 51 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.021 0.010 198.9 +92: Time: 0.082 0.041 199.1 92: (ns/day) (hour/ns) -92: Performance: 74.183 0.324 +92: Performance: 18.973 1.265 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (16 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (107 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10_input.mdp]: @@ -110099,7 +110191,7 @@ 92: 92: 92: There were 4 NOTEs -92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +92: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Can not increase nstlist because an NVE ensemble is used 92: Update groups can not be used for this system because an incompatible virtual site type is used @@ -110129,23 +110221,23 @@ 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. -92: Average load imbalance: 3.6%. -92: The balanceable part of the MD step is 42%, load imbalance is computed from this. -92: Part of the total run time spent waiting due to load imbalance: 1.5%. +92: Average load imbalance: 4.6%. +92: The balanceable part of the MD step is 5%, load imbalance is computed from this. +92: Part of the total run time spent waiting due to load imbalance: 0.2%. 92: 92: -92: NOTE: 46 % of the run time was spent communicating energies, +92: NOTE: 36 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.015 0.007 198.4 +92: Time: 0.103 0.052 199.2 92: (ns/day) (hour/ns) -92: Performance: 106.393 0.226 +92: Performance: 15.063 1.593 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (12 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (116 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 @@ -110174,7 +110266,7 @@ 92: 92: 92: There were 4 NOTEs -92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +92: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 92: @@ -110210,18 +110302,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 48 % of the run time was spent communicating energies, +92: NOTE: 56 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.024 0.012 198.6 +92: Time: 0.062 0.032 197.7 92: (ns/day) (hour/ns) -92: Performance: 64.659 0.371 +92: Performance: 24.611 0.975 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (20 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (193 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13_input.mdp]: @@ -110248,7 +110340,7 @@ 92: 92: 92: There were 4 NOTEs -92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +92: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 92: @@ -110284,18 +110376,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 48 % of the run time was spent communicating energies, +92: NOTE: 50 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.025 0.013 198.8 +92: Time: 1.984 0.992 200.0 92: (ns/day) (hour/ns) -92: Performance: 60.726 0.395 +92: Performance: 0.784 30.616 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (22 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (1108 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 @@ -110324,7 +110416,7 @@ 92: 92: 92: There were 4 NOTEs -92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +92: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 92: @@ -110360,18 +110452,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 46 % of the run time was spent communicating energies, +92: NOTE: 50 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.013 0.007 197.5 +92: Time: 3.458 1.729 200.0 92: (ns/day) (hour/ns) -92: Performance: 116.320 0.206 +92: Performance: 0.450 53.379 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (15 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (1890 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]: @@ -110398,7 +110490,7 @@ 92: 92: 92: There were 4 NOTEs -92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +92: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 92: @@ -110434,18 +110526,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 46 % of the run time was spent communicating energies, +92: NOTE: 50 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.013 0.007 197.7 +92: Time: 1.606 0.803 200.0 92: (ns/day) (hour/ns) -92: Performance: 119.407 0.201 +92: Performance: 0.968 24.787 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (15 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (1050 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 @@ -110474,7 +110566,7 @@ 92: 92: 92: There were 4 NOTEs -92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +92: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 92: @@ -110510,18 +110602,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 46 % of the run time was spent communicating energies, +92: NOTE: 45 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.014 0.007 197.8 +92: Time: 4.088 2.044 200.0 92: (ns/day) (hour/ns) -92: Performance: 111.329 0.216 +92: Performance: 0.380 63.089 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (16 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (3005 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19_input.mdp]: @@ -110548,7 +110640,7 @@ 92: 92: 92: There were 4 NOTEs -92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +92: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 92: @@ -110584,18 +110676,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 46 % of the run time was spent communicating energies, +92: NOTE: 49 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.013 0.007 197.8 +92: Time: 0.056 0.029 194.7 92: (ns/day) (hour/ns) -92: Performance: 115.229 0.208 +92: Performance: 26.923 0.891 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (15 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (206 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20_input.mdp]: @@ -110622,7 +110714,7 @@ 92: 92: 92: There were 4 NOTEs -92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +92: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 92: @@ -110658,18 +110750,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 46 % of the run time was spent communicating energies, +92: NOTE: 49 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.012 0.006 197.7 +92: Time: 0.142 0.071 199.3 92: (ns/day) (hour/ns) -92: Performance: 128.623 0.187 +92: Performance: 10.883 2.205 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (15 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (194 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/22 @@ -110708,7 +110800,7 @@ 92: 92: 92: There were 4 NOTEs -92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +92: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Changing nstlist from 8 to 100, rlist from 0.728 to 0.805 92: @@ -110742,18 +110834,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 47 % of the run time was spent communicating energies, +92: NOTE: 56 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.015 0.008 197.9 +92: Time: 0.096 0.054 178.3 92: (ns/day) (hour/ns) -92: Performance: 102.386 0.234 +92: Performance: 14.485 1.657 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (19 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (282 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]: @@ -110780,7 +110872,7 @@ 92: 92: 92: There were 4 NOTEs -92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +92: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Changing nstlist from 8 to 100, rlist from 0.728 to 0.805 92: @@ -110818,14 +110910,14 @@ 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.013 0.007 197.8 +92: Time: 0.102 0.078 130.3 92: (ns/day) (hour/ns) -92: Performance: 119.438 0.201 +92: Performance: 9.970 2.407 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (18 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (278 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]: @@ -110852,7 +110944,7 @@ 92: 92: 92: There were 4 NOTEs -92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +92: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Changing nstlist from 8 to 100, rlist from 0.728 to 0.805 92: @@ -110886,18 +110978,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 47 % of the run time was spent communicating energies, +92: NOTE: 44 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.015 0.008 198.7 +92: Time: 0.084 0.046 183.4 92: (ns/day) (hour/ns) -92: Performance: 100.249 0.239 +92: Performance: 16.926 1.418 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (19 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (304 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/31 @@ -110910,26 +111002,26 @@ 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/34 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 (0 ms) -92: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (361 ms total) +92: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (10095 ms total) 92: 92: [----------] Global test environment tear-down -92: [==========] 37 tests from 2 test suites ran. (380 ms total) +92: [==========] 37 tests from 2 test suites ran. (10298 ms total) 92: [ PASSED ] 37 tests. -92/92 Test #92: MdrunVirtualSiteTests ..................... Passed 0.39 sec +92/92 Test #92: MdrunVirtualSiteTests ..................... Passed 10.38 sec 100% tests passed, 0 tests failed out of 92 Label Time Summary: -GTest = 151.96 sec*proc (90 tests) -IntegrationTest = 60.09 sec*proc (29 tests) -MpiTest = 99.51 sec*proc (21 tests) -QuickGpuTest = 18.46 sec*proc (23 tests) -SlowGpuTest = 113.21 sec*proc (14 tests) -SlowTest = 88.24 sec*proc (14 tests) -UnitTest = 3.63 sec*proc (47 tests) +GTest = 640.44 sec*proc (90 tests) +IntegrationTest = 230.36 sec*proc (29 tests) +MpiTest = 449.52 sec*proc (21 tests) +QuickGpuTest = 85.13 sec*proc (23 tests) +SlowGpuTest = 509.62 sec*proc (14 tests) +SlowTest = 400.96 sec*proc (14 tests) +UnitTest = 9.11 sec*proc (47 tests) -Total Test time (real) = 91.67 sec -/usr/bin/make -j42 -C build/basic-dp tests +Total Test time (real) = 404.38 sec +/usr/bin/make -j20 -C build/basic-dp tests make[1]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.1 -B/build/reproducible-path/gromacs-2025.1/build/basic-dp --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/make -f CMakeFiles/Makefile2 tests @@ -110939,126 +111031,126 @@ /usr/bin/make -f CMakeFiles/Makefile2 CMakeFiles/tests.dir/all make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend -/usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/depend -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend +/usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/external/googletest/googletest /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/external/googletest/googletest/CMakeFiles/gtest.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend +/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make 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/build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp 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/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/energyanalysis 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src/external/googletest/googletest/CMakeFiles/gtest.dir/src/gtest-all.cc.o -MF CMakeFiles/gtest.dir/src/gtest-all.cc.o.d -o CMakeFiles/gtest.dir/src/gtest-all.cc.o -c /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/src/gtest-all.cc /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.1-Debian_2025.1_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.1 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.1/build/basic-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.1/build/basic-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.1-1 -P /build/reproducible-path/gromacs-2025.1/cmake/gmxGenerateVersionInfoWithoutGit.cmake make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -/usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/external/googletest/googletest && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -Dgtest_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -I/build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -MD -MT src/external/googletest/googletest/CMakeFiles/gtest.dir/src/gtest-all.cc.o -MF CMakeFiles/gtest.dir/src/gtest-all.cc.o.d -o CMakeFiles/gtest.dir/src/gtest-all.cc.o -c /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/src/gtest-all.cc -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build +make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Nothing to be done for 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be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 0%] Built target energyanalysis +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +[ 0%] Built target release-version-info make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 0%] Built target linearalgebra [ 0%] Built target mdrun_objlib -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend +[ 0%] Built target scanner +[ 0%] Built target lmfit_objlib +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend +[ 0%] Built target internal_rpc_xdr +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" [ 1%] Built target tng_io_obj +[ 1%] Built target linearalgebra +[ 3%] Built target thread_mpi +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -[ 1%] Built target release-version-info -[ 1%] Built target options -[ 3%] Built target thread_mpi -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build +[ 3%] Built target options make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -make[4]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 5%] Built target pulling +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +[ 3%] Built target energyanalysis +[ 6%] Built target colvars_objlib +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +make[4]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +[ 7%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" -[ 7%] Built target colvars_objlib +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' @@ -111081,9 +111173,9 @@ make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 59%] Built target libgromacs /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend -/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" +/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' @@ -111091,31 +111183,31 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +[ 61%] Built target gmxapi make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 61%] Built target gmxapi [ 62%] Built target nblib /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/samples 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Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. +make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 62%] Built target methane-water-integration [ 62%] Built target argon-forces-integration +[ 62%] Built target methane-water-integration cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/external/googletest/googletest && /usr/bin/cmake -E cmake_link_script CMakeFiles/gtest.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,--dependency-file=CMakeFiles/gtest.dir/link.d -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libgtest.so.1.13.0 -o ../../../../lib/libgtest.so.1.13.0 "CMakeFiles/gtest.dir/src/gtest-all.cc.o" cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/external/googletest/googletest && /usr/bin/cmake -E cmake_symlink_library ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgtest.so @@ -111184,438 +111276,603 @@ /usr/bin/make -f src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build.make src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" 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"--color=" -/usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests/CMakeFiles/utility-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/depend +/usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/depend -/usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests/CMakeFiles/utility-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/build.make src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +/usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/depend +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/awh/tests 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+/usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/depend +/usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/depend +/usr/bin/make -f src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/build.make src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp 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directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -/usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/depend -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/colvars/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 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src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/onlinehelp/tests 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src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/depend -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 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/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/fft/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/fft/tests/CMakeFiles/fft-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/ewald/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/math/tests/CMakeFiles/math-test.dir/build.make src/gromacs/math/tests/CMakeFiles/math-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gpu_utils/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/depend -/usr/bin/make -f src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build.make src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/hardware/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build.make src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -/usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/depend -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/math/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/math/tests/CMakeFiles/math-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/mdspan/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdspan/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdtypes/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/options/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options/tests/CMakeFiles/options-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build.make src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/random/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/random/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/random/tests/CMakeFiles/random-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -/usr/bin/make -f src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build.make src/gromacs/timing/tests/CMakeFiles/timing-test.dir/depend -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/restraint/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/restraint/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/tables/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tables/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tables/tests/CMakeFiles/table-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/taskassignment/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/depend -/usr/bin/make -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/timing/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/timing/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/timing/tests/CMakeFiles/timing-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build.make src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/depend -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/topology/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/topology/tests/CMakeFiles/topology-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -/usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/depend make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -/usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/depend make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/compat/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/compat/tests 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/build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests/CMakeFiles/simd-test.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxana/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-test.dir/build +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/energyreader.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build -/usr/bin/make -f api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/build.make api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/build +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/energycomparison.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/moduletest.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/densityfitting/tests/densityfitting.cpp /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem 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src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -/usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests 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-I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o -MF CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o.d -o CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/tests/mpitest.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/simulatorcomparison.cpp +/usr/bin/make -f api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/build.make api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -/usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/energyreader.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o -MF CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o.d -o CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/physicalnodecommunicator_mpi.cpp +/usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include 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/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2025.1/src/testutils/tests/mpitest.cpp -/usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -/usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem 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'/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include 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src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build +/usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/alignedallocator.cpp.o -MF CMakeFiles/utility-test.dir/alignedallocator.cpp.o.d -o CMakeFiles/utility-test.dir/alignedallocator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/alignedallocator.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY 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'/build/reproducible-path/gromacs-2025.1/build/basic-dp' +/usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o -MF CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o.d -o CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/physicalnodecommunicator_mpi.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/densityfitting/tests/densityfitting.cpp +/usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build make[4]: 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-I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/qmmm/tests/qmmminputgenerator.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -MF CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o.d -o CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/calc_verletbuf.cpp /usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/colvars/tests/colvars.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include 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src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o -MF CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o.d -o CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/plumed/tests/plumedOptions.cpp /usr/bin/make -f src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/build.make src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/build -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/qmmm/tests/qmmminputgenerator.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o -MF CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o.d -o CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/plumed/tests/plumedOptions.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/nnpot/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o -MF CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o.d -o CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/tests/nnpot.cpp /usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build /usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/nnpot/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o -MF CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o.d -o CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/tests/nnpot.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -/usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build -/usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build -/usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/electricfield.cpp.o -MF CMakeFiles/applied_forces-test.dir/electricfield.cpp.o.d -o CMakeFiles/applied_forces-test.dir/electricfield.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/tests/electricfield.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/bonded.cpp.o -MF CMakeFiles/listed_forces-test.dir/bonded.cpp.o.d -o CMakeFiles/listed_forces-test.dir/bonded.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/tests/bonded.cpp +/usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/exclusions.cpp.o -MF CMakeFiles/nbnxm-test.dir/exclusions.cpp.o.d -o CMakeFiles/nbnxm-test.dir/exclusions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/tests/exclusions.cpp -/usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/terminationhelper.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/nnpot/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/nnpotoptions.cpp.o -MF CMakeFiles/nnpot_applied_forces-test.dir/nnpotoptions.cpp.o.d -o CMakeFiles/nnpot_applied_forces-test.dir/nnpotoptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/tests/nnpotoptions.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/utility-mpi-test.dir/link.d "CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o" "CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/utility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +[ 63%] Built target utility-mpi-test +/usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/densityfitting/tests/densityfittingamplitudelookup.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/plumed_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/plumed_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/calcvir.cpp.o -MF CMakeFiles/mdlib-test.dir/calcvir.cpp.o.d -o CMakeFiles/mdlib-test.dir/calcvir.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/calcvir.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/trajectorycomparison.cpp +/usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +/usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o -MF CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o.d -o CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/onlinehelp/tests/mock_helptopic.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nbnxm-gpu-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/applied_forces-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nbnxm-gpu-test.dir/link.d "CMakeFiles/nbnxm-gpu-test.dir/pairlist.cpp.o" "CMakeFiles/nbnxm-gpu-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/nbnxm-gpu-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +[ 63%] Built target nbnxm-gpu-test +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o -MF CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o.d -o CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/tests/kernel_test.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o -MF CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o.d -o CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/tests/kernelsetup.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include 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-D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/applied_forces-test.dir/link.d "CMakeFiles/applied_forces-test.dir/electricfield.cpp.o" "CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/applied_forces-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +[ 63%] Built target applied_forces-test +/usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/bias.cpp.o -MF CMakeFiles/awh-test.dir/bias.cpp.o.d -o CMakeFiles/awh-test.dir/bias.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/tests/bias.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +/usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include 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src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build -/usr/bin/make -f src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/plumed_applied_forces-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/testutils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-mpi-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/testutils-mpi-test.dir/link.d "CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o" "CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-mpi-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -/usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/build +[ 63%] Built target testutils-mpi-test +/usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/tests 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/usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o -MF CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o.d -o CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/tests/haloexchange_mpi.cpp +[ 63%] Built target plumed_applied_forces-test +/usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/ewald/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +/usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser 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/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/nnpot/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include 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src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/nnpotforceprovider.cpp.o -MF CMakeFiles/nnpot_applied_forces-test.dir/nnpotforceprovider.cpp.o.d -o CMakeFiles/nnpot_applied_forces-test.dir/nnpotforceprovider.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/tests/nnpotforceprovider.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src 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-DTEST_DATA_PATH=\"src/gromacs/applied_forces/nnpot/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem 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-std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/qmmm/tests/qmmmoptions.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 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/build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/tests/simd_energy_accumulator.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem 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CMakeFiles/utility-test.dir/arrayref.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/arrayref.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib 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-Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/constrtestrunners.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nnpot_applied_forces-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o -MF CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o.d -o CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/tests/localatomsetmanager.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/colvars/tests/colvarspreprocessor.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nnpot_applied_forces-test.dir/link.d "CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpotoptions.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpottopologypreprocessor.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpotforceprovider.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/nnpot_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +[ 63%] Built target nnpot_applied_forces-test +/usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/fft/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/fft/tests/CMakeFiles/fft-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/pairlist.cpp.o -MF CMakeFiles/nbnxm-gpu-test.dir/pairlist.cpp.o.d -o CMakeFiles/nbnxm-gpu-test.dir/pairlist.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/tests/pairlist.cpp -/usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/build +/usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/fft/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fft/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/fft/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem 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+cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/cmake -P CMakeFiles/onlinehelp-test-shared.dir/cmake_clean_target.cmake +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test-shared.dir/link.txt --verbose=1 +/usr/bin/ar qc ../../../../lib/libonlinehelp-test-shared.a "CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o" "CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" +/usr/bin/ranlib ../../../../lib/libonlinehelp-test-shared.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +[ 63%] Built target onlinehelp-test-shared +/usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +cd 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-I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem 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/build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/densityfitting/tests/densityfittingoptions.cpp +/usr/bin/ar qc ../../../lib/libnblib_test_infrastructure.a CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o +/usr/bin/ranlib ../../../lib/libnblib_test_infrastructure.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +[ 63%] Built target nblib_test_infrastructure +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include 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/build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/tests/pmegathertest.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nonbonded-fep-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src 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-o CMakeFiles/mdlib-test.dir/energyoutput.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/energyoutput.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nonbonded-fep-test.dir/link.d "CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o" "CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/nonbonded-fep-test ../../../../../lib/libtestutils.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 -lm ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -/usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build -/usr/bin/make -f src/gromacs/math/tests/CMakeFiles/math-test.dir/build.make src/gromacs/math/tests/CMakeFiles/math-test.dir/build +[ 63%] Built target nonbonded-fep-test +/usr/bin/make -f src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/hardware/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o -MF CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/tests/device_stream_manager.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o -MF CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o.d -o CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/tests/threadaffinitytest.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/hardware/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem 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-o CMakeFiles/hardware-test.dir/cpuinfo.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/tests/cpuinfo.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/domdec-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src 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Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem 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CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o.d -o CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdspan/tests/accessor_policy.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nbnxm-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o -MF CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/tests/pinnedmemorychecker.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biasstate.cpp.o -MF CMakeFiles/awh-test.dir/biasstate.cpp.o.d -o CMakeFiles/awh-test.dir/biasstate.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/tests/biasstate.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/colvars/tests/colvarsforceprovider.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem 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-Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nbnxm-test.dir/link.d "CMakeFiles/nbnxm-test.dir/exclusions.cpp.o" "CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o" "CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o" "CMakeFiles/nbnxm-test.dir/simd_energy_accumulator.cpp.o" "CMakeFiles/nbnxm-test.dir/testsystem.cpp.o" "CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/nbnxm-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -/usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/hardware/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem 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../../../../lib/libmdrunutility-test-shared.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +[ 66%] Built target mdrunutility-test-shared +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include 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../../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +[ 66%] Built target density_fitting_applied_forces-test +/usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include 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--verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2025.1/src/gromacs/mdspan/tests/layouts.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/colvars_applied_forces-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/fft-test.dir/link.d "CMakeFiles/fft-test.dir/fft.cpp.o" "CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fft-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +[ 66%] Built target fft-test +/usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/com.cpp.o -MF CMakeFiles/pbcutil-test.dir/com.cpp.o.d -o CMakeFiles/pbcutil-test.dir/com.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/tests/com.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/options/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options/tests/CMakeFiles/options-test.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +/usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tables/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tables/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tables/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem 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src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/taskassignment/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/taskassignment/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/taskassignment/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include 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-Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o -MF CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o.d -o CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/tests/usergpuids.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +/usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/timing/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/timing/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/timing/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include 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-Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/timing/tests/CMakeFiles/timing-test.dir/timing.cpp.o -MF CMakeFiles/timing-test.dir/timing.cpp.o.d -o CMakeFiles/timing-test.dir/timing.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/timing/tests/timing.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/com.cpp.o -MF CMakeFiles/pbcutil-test.dir/com.cpp.o.d -o CMakeFiles/pbcutil-test.dir/com.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/tests/com.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include 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/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/qmmm_applied_forces-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/colvars_applied_forces-test.dir/link.d "CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/colvars_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +[ 66%] Built target colvars_applied_forces-test +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/filenameoption.cpp.o -MF CMakeFiles/options-test.dir/filenameoption.cpp.o.d -o CMakeFiles/options-test.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/tests/filenameoption.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include 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-DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pme.cpp.o -MF CMakeFiles/ewald-test.dir/pme.cpp.o.d -o CMakeFiles/ewald-test.dir/pme.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/tests/pme.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/friction_metric.cpp.o -MF CMakeFiles/awh-test.dir/friction_metric.cpp.o.d -o CMakeFiles/awh-test.dir/friction_metric.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/tests/friction_metric.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/qmmm_applied_forces-test.dir/link.d "CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/qmmm_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +[ 66%] Built target qmmm_applied_forces-test +/usr/bin/make -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/atoms.cpp.o -MF CMakeFiles/topology-test.dir/atoms.cpp.o.d -o CMakeFiles/topology-test.dir/atoms.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/atoms.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/random/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/random/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/random/tests/CMakeFiles/random-test.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +/usr/bin/make -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pulling/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pulling/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pulling/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/langevin.cpp.o -MF CMakeFiles/mdlib-test.dir/langevin.cpp.o.d -o CMakeFiles/mdlib-test.dir/langevin.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/langevin.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include 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-I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/gammadistribution.cpp.o -MF CMakeFiles/random-test.dir/gammadistribution.cpp.o.d -o CMakeFiles/random-test.dir/gammadistribution.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/random/tests/gammadistribution.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/hardware-test.dir/link.d "CMakeFiles/hardware-test.dir/cpuinfo.cpp.o" "CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/device_management.cpp.o" "CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/hardware-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +[ 66%] Built target hardware-test +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" 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/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/listed_forces-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/listed_forces-test.dir/link.d "CMakeFiles/listed_forces-test.dir/bonded.cpp.o" "CMakeFiles/listed_forces-test.dir/pairs.cpp.o" "CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o" "CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/listed_forces-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +[ 66%] Built target listed_forces-test +/usr/bin/make -f src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build.make src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/restraint/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/restraint/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +/usr/bin/make -f src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build.make src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include 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/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/testutils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/restraint/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/restraint/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/restraint/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o.d -o CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/tests/filenameoptionmanager.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/testutils-test.dir/link.d "CMakeFiles/testutils-test.dir/interactivetest.cpp.o" "CMakeFiles/testutils-test.dir/naming.cpp.o" "CMakeFiles/testutils-test.dir/refdata_tests.cpp.o" "CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o" 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-I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/mshift.cpp.o -MF CMakeFiles/pbcutil-test.dir/mshift.cpp.o.d -o CMakeFiles/pbcutil-test.dir/mshift.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/tests/mshift.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/onlinehelp-test.dir/link.d "CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o" "CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/onlinehelp-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +[ 66%] Built target onlinehelp-test +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem 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/build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/langevintestrunners.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/pbc.cpp.o -MF CMakeFiles/pbcutil-test.dir/pbc.cpp.o.d -o CMakeFiles/pbcutil-test.dir/pbc.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/tests/pbc.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/restraint/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/restraintpotential-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/restraintpotential-test.dir/link.d "CMakeFiles/restraintpotential-test.dir/manager.cpp.o" "CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/restraintpotential-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +[ 66%] Built target restraintpotential-test +/usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/entropy.cpp.o -MF CMakeFiles/gmxana-test.dir/entropy.cpp.o.d -o CMakeFiles/gmxana-test.dir/entropy.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/tests/entropy.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/tables/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tables/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tables/tests/CMakeFiles/table-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o -MF CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o.d -o CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/tests/pbcenums.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +/usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/convparm.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/convparm.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/convparm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/convparm.cpp -cd 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/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2025.1/src/gromacs/random/tests/normaldistribution.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/pairs.cpp.o -MF CMakeFiles/listed_forces-test.dir/pairs.cpp.o.d -o CMakeFiles/listed_forces-test.dir/pairs.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/tests/pairs.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nbnxm-gpu-test.dir/link.d "CMakeFiles/nbnxm-gpu-test.dir/pairlist.cpp.o" "CMakeFiles/nbnxm-gpu-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/nbnxm-gpu-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +[ 67%] Built target awh-test +/usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/compat/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/compat/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem 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-I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar.cpp.o -MF CMakeFiles/simd-test.dir/scalar.cpp.o.d -o CMakeFiles/simd-test.dir/scalar.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/scalar.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/plumed_applied_forces-test.dir/link.d 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/build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/topology/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/topology/tests/CMakeFiles/topology-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem 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target gpu_utils-test +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/densityfittingforce.cpp.o -MF CMakeFiles/math-test.dir/densityfittingforce.cpp.o.d -o CMakeFiles/math-test.dir/densityfittingforce.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/densityfittingforce.cpp +/usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 63%] Built target mdrunutility-test-shared -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -[ 63%] Built target applied_forces-test -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmegathertest.cpp.o -MF CMakeFiles/ewald-test.dir/pmegathertest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmegathertest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/tests/pmegathertest.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/qmmm/tests/qmmmoptions.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -DGMX_CP2K=0 -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong 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-I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem 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-I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/moduletest.cpp +/usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pulling/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pulling/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pulling/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem 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cmake_link_script CMakeFiles/taskassignment-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include 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-I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/filenameoption.cpp.o -MF CMakeFiles/options-test.dir/filenameoption.cpp.o.d -o CMakeFiles/options-test.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/tests/filenameoption.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem 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/build/reproducible-path/gromacs-2025.1/src/gromacs/compat/tests/pointers.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem 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CMakeFiles/math-test.dir/invertmatrix.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/invertmatrix.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include 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src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o -MF CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o.d -o CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/tests/gmx_chi.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +/usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar.cpp.o -MF CMakeFiles/simd-test.dir/scalar.cpp.o.d -o CMakeFiles/simd-test.dir/scalar.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/scalar.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/convparm.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/compat/tests/CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tables/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/table-test.dir/link.txt --verbose=1 +/usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=1 -DGROMOS=0 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/nnpottopologypreprocessor.cpp.o -MF CMakeFiles/nnpot_applied_forces-test.dir/nnpottopologypreprocessor.cpp.o.d -o CMakeFiles/nnpot_applied_forces-test.dir/nnpottopologypreprocessor.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/tests/nnpottopologypreprocessor.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/fft-test.dir/link.d "CMakeFiles/fft-test.dir/fft.cpp.o" "CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fft-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar_util.cpp.o -MF CMakeFiles/simd-test.dir/scalar_util.cpp.o.d -o CMakeFiles/simd-test.dir/scalar_util.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/scalar_util.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pulling/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pulling/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pulling/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/table-test.dir/link.d "CMakeFiles/table-test.dir/splinetable.cpp.o" "CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/table-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 64%] Built target fft-test -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/mtop.cpp.o -MF CMakeFiles/topology-test.dir/mtop.cpp.o.d -o CMakeFiles/topology-test.dir/mtop.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/mtop.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests && /usr/bin/cmake -P CMakeFiles/nblib_test_infrastructure.dir/cmake_clean_target.cmake -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib_test_infrastructure.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o -MF CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o.d -o CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/tests/gmx_mindist.cpp +[ 71%] Built target table-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/DependInfo.cmake "--color=" @@ -111623,54 +111880,31 @@ /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=1 -DGROMOS=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp -/usr/bin/ar qc ../../../lib/libnblib_test_infrastructure.a CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o -/usr/bin/ranlib ../../../lib/libnblib_test_infrastructure.a +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/mtop.cpp.o -MF CMakeFiles/topology-test.dir/mtop.cpp.o.d -o CMakeFiles/topology-test.dir/mtop.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/mtop.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem 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-I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/symtab.cpp.o -MF CMakeFiles/topology-test.dir/symtab.cpp.o.d -o CMakeFiles/topology-test.dir/symtab.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/symtab.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/genconf.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar_util.cpp.o -MF CMakeFiles/simd-test.dir/scalar_util.cpp.o.d -o CMakeFiles/simd-test.dir/scalar_util.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/scalar_util.cpp +[ 71%] Built target compat-test +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=1 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=1 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdlib-test.dir/link.d "CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o" "CMakeFiles/mdlib-test.dir/calcvir.cpp.o" "CMakeFiles/mdlib-test.dir/constr.cpp.o" "CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o" "CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o" "CMakeFiles/mdlib-test.dir/ebin.cpp.o" "CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o" "CMakeFiles/mdlib-test.dir/energyoutput.cpp.o" "CMakeFiles/mdlib-test.dir/expanded.cpp.o" "CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o" "CMakeFiles/mdlib-test.dir/langevin.cpp.o" "CMakeFiles/mdlib-test.dir/langevintestdata.cpp.o" "CMakeFiles/mdlib-test.dir/langevintestrunners.cpp.o" "CMakeFiles/mdlib-test.dir/leapfrog.cpp.o" "CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o" "CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o" "CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o" "CMakeFiles/mdlib-test.dir/settle.cpp.o" "CMakeFiles/mdlib-test.dir/settletestdata.cpp.o" "CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o" "CMakeFiles/mdlib-test.dir/shake.cpp.o" "CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o" "CMakeFiles/mdlib-test.dir/updategroups.cpp.o" "CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o" "CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o" "CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o" "CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o" "CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o" "CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o" "CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdlib-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +[ 74%] Built target mdlib-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/DependInfo.cmake "--color=" +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pull-test.dir/link.d "CMakeFiles/pull-test.dir/pull.cpp.o" "CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/pulling.dir/output.cpp.o ../CMakeFiles/pulling.dir/pull.cpp.o ../CMakeFiles/pulling.dir/pull_rotation.cpp.o ../CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o ../CMakeFiles/pulling.dir/pullutil.cpp.o ../CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -o ../../../../bin/pull-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=1 -DCHARMM=1 -DGMX_DOUBLE=1 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include 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-I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/correlationfunctions/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/DependInfo.cmake "--color=" @@ -111678,76 +111912,52 @@ /usr/bin/make -f src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build.make src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/autocorr.cpp.o -MF CMakeFiles/correlations-test.dir/autocorr.cpp.o.d -o CMakeFiles/correlations-test.dir/autocorr.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/correlationfunctions/tests/autocorr.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -cd 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/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar_math.cpp.o -MF CMakeFiles/simd-test.dir/scalar_math.cpp.o.d -o CMakeFiles/simd-test.dir/scalar_math.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/scalar_math.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nonbonded-fep-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/terminationhelper.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nonbonded-fep-test.dir/link.d "CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o" "CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/nonbonded-fep-test ../../../../../lib/libtestutils.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 -lm ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 64%] Built target nonbonded-fep-test -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include 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-I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem 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-I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o -MF CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o.d -o CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/freeenergyparameters.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nbnxm-test.dir/link.d "CMakeFiles/nbnxm-test.dir/exclusions.cpp.o" "CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o" "CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o" "CMakeFiles/nbnxm-test.dir/simd_energy_accumulator.cpp.o" "CMakeFiles/nbnxm-test.dir/testsystem.cpp.o" "CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/nbnxm-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 66%] Built target nbnxm-test -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/threefry.cpp.o -MF CMakeFiles/random-test.dir/threefry.cpp.o.d -o CMakeFiles/random-test.dir/threefry.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/random/tests/threefry.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biasstate.cpp.o -MF CMakeFiles/awh-test.dir/biasstate.cpp.o.d -o CMakeFiles/awh-test.dir/biasstate.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/tests/biasstate.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pbcutil-test.dir/link.d "CMakeFiles/pbcutil-test.dir/com.cpp.o" "CMakeFiles/pbcutil-test.dir/mshift.cpp.o" "CMakeFiles/pbcutil-test.dir/pbc.cpp.o" "CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o" "CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pbcutil-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -[ 66%] Built target pbcutil-test -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o -MF CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o.d -o CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/tests/bias_fep_lambda_state.cpp /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar_math.cpp.o -MF CMakeFiles/simd-test.dir/scalar_math.cpp.o.d -o CMakeFiles/simd-test.dir/scalar_math.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/scalar_math.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/random-test.dir/link.d "CMakeFiles/random-test.dir/exponentialdistribution.cpp.o" "CMakeFiles/random-test.dir/gammadistribution.cpp.o" "CMakeFiles/random-test.dir/normaldistribution.cpp.o" "CMakeFiles/random-test.dir/seed.cpp.o" "CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o" "CMakeFiles/random-test.dir/threefry.cpp.o" "CMakeFiles/random-test.dir/uniformintdistribution.cpp.o" "CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o" "CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/random-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 66%] Built target mdspan-test -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd.cpp.o -MF CMakeFiles/simd-test.dir/simd.cpp.o.d -o CMakeFiles/simd-test.dir/simd.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/simd.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nnpot_applied_forces-test.dir/link.txt --verbose=1 +[ 75%] Built target random-test +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 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CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pdb2gmx1-test.dir/link.d "CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx1-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 66%] Built target pdb2gmx1-test -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o -MF CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o.d -o CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/simd_floatingpoint.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/optionsassigner.cpp.o -MF CMakeFiles/options-test.dir/optionsassigner.cpp.o.d -o CMakeFiles/options-test.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/tests/optionsassigner.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o -MF CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o.d -o CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/correlationfunctions/tests/manyautocorrelation.cpp +[ 75%] Built target pdb2gmx1-test +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_math.cpp.o -MF CMakeFiles/simd-test.dir/simd_math.cpp.o.d -o CMakeFiles/simd-test.dir/simd_math.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/simd_math.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxana/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxana-test.dir/link.txt --verbose=1 /usr/bin/make -f src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build.make src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/coordinateio/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/DependInfo.cmake "--color=" @@ -111755,217 +111965,93 @@ /usr/bin/make -f src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build.make src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/builder.cpp.o -MF CMakeFiles/coordinateio-test.dir/builder.cpp.o.d -o CMakeFiles/coordinateio-test.dir/builder.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/tests/builder.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nnpot_applied_forces-test.dir/link.d "CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpotoptions.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpottopologypreprocessor.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpotforceprovider.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/nnpot_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 66%] Built target nnpot_applied_forces-test -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/booltype.cpp.o -MF CMakeFiles/utility-test.dir/booltype.cpp.o.d -o CMakeFiles/utility-test.dir/booltype.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/booltype.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/topology-test.dir/link.d "CMakeFiles/topology-test.dir/atoms.cpp.o" "CMakeFiles/topology-test.dir/exclusionblocks.cpp.o" "CMakeFiles/topology-test.dir/idef.cpp.o" "CMakeFiles/topology-test.dir/index.cpp.o" "CMakeFiles/topology-test.dir/mtop.cpp.o" "CMakeFiles/topology-test.dir/symtab.cpp.o" "CMakeFiles/topology-test.dir/topsort.cpp.o" "CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/topology-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 68%] Built target topology-test -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/neldermead.cpp.o -MF CMakeFiles/math-test.dir/neldermead.cpp.o.d -o CMakeFiles/math-test.dir/neldermead.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/neldermead.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/ewald-test.dir/link.d "CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o" "CMakeFiles/ewald-test.dir/pmegathertest.cpp.o" "CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o" "CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o" "CMakeFiles/ewald-test.dir/pme.cpp.o" "CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o" "CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/ewald-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/options-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxana-test.dir/link.d "CMakeFiles/gmxana-test.dir/entropy.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o" "CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gmxana-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/qmmm_applied_forces-test.dir/link.d "CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/qmmm_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 +[ 75%] Built target gmxana-test +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/genion.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_memory.cpp.o -MF CMakeFiles/simd-test.dir/simd_memory.cpp.o.d -o CMakeFiles/simd-test.dir/simd_memory.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/simd_memory.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/options-test.dir/link.d "CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o" "CMakeFiles/options-test.dir/filenameoption.cpp.o" "CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o" "CMakeFiles/options-test.dir/option.cpp.o" "CMakeFiles/options-test.dir/optionsassigner.cpp.o" "CMakeFiles/options-test.dir/repeatingsection.cpp.o" "CMakeFiles/options-test.dir/timeunitmanager.cpp.o" "CMakeFiles/options-test.dir/treesupport.cpp.o" "CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/options-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +[ 76%] Built target options-test /usr/bin/make -f src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build.make src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/depend -[ 70%] Built target ewald-test make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/energyanalysis/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/optimization.cpp.o -MF CMakeFiles/math-test.dir/optimization.cpp.o.d -o CMakeFiles/math-test.dir/optimization.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/optimization.cpp -[ 70%] Built target qmmm_applied_forces-test -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/paddedvector.cpp.o -MF CMakeFiles/math-test.dir/paddedvector.cpp.o.d -o CMakeFiles/math-test.dir/paddedvector.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/paddedvector.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build.make src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pdb2gmx2-test.dir/link.d "CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx2-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 70%] Built target hardware-test -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o -MF CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o.d -o CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/tests/forcebuffers.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o -MF CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o.d -o CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/tests/multipletimestepping.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pdb2gmx3-test.dir/link.d "CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx3-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/topology-test.dir/link.d "CMakeFiles/topology-test.dir/atoms.cpp.o" "CMakeFiles/topology-test.dir/exclusionblocks.cpp.o" "CMakeFiles/topology-test.dir/idef.cpp.o" "CMakeFiles/topology-test.dir/index.cpp.o" "CMakeFiles/topology-test.dir/mtop.cpp.o" "CMakeFiles/topology-test.dir/symtab.cpp.o" "CMakeFiles/topology-test.dir/topsort.cpp.o" "CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/topology-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 70%] Built target pdb2gmx3-test -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask32.cpp.o -MF CMakeFiles/utility-test.dir/bitmask32.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask32.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/bitmask32.cpp +[ 77%] Built target pdb2gmx2-test +[ 79%] Built target topology-test /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/CMakeFiles/tool-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +/usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/convert-tpr-with-leaks.cpp.o -MF CMakeFiles/tool-test-with-leaks.dir/convert-tpr-with-leaks.cpp.o.d -o CMakeFiles/tool-test-with-leaks.dir/convert-tpr-with-leaks.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/tests/convert-tpr-with-leaks.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o -MF CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o.d -o CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/simd_vector_operations.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/gpp_atomtype.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/correlations-test.dir/link.d "CMakeFiles/correlations-test.dir/autocorr.cpp.o" "CMakeFiles/correlations-test.dir/correlationdataset.cpp.o" "CMakeFiles/correlations-test.dir/expfit.cpp.o" "CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o" 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-I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem 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/build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o -MF CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o.d -o CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/tests/outputadaptercontainer.cpp -[ 71%] Built target energyanalysis-test -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o -MF CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o.d -o CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/tests/outputadapters.cpp +[ 80%] Built target correlations-test +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd4.cpp.o -MF CMakeFiles/simd-test.dir/simd4.cpp.o.d -o CMakeFiles/simd-test.dir/simd4.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/simd4.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx3-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/gpp_bond_atomtype.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/energyanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/energyanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/energyanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -/usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src 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-Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o -MF CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o.d -o CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/simd_floatingpoint_util.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/uniformintdistribution.cpp.o -MF CMakeFiles/random-test.dir/uniformintdistribution.cpp.o.d -o CMakeFiles/random-test.dir/uniformintdistribution.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/random/tests/uniformintdistribution.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/colvars_applied_forces-test.dir/link.d "CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/colvars_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 71%] Built target colvars_applied_forces-test -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" 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/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem 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CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/energyanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/energyanalysis-test.dir/link.txt --verbose=1 /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests 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/build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/grompp_directives.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/tool-test-with-leaks.dir/link.d "CMakeFiles/tool-test-with-leaks.dir/convert-tpr-with-leaks.cpp.o" "CMakeFiles/tool-test-with-leaks.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/tool-test-with-leaks ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +[ 80%] Built target tool-test-with-leaks +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/nbsearch.cpp.o -MF 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'/build/reproducible-path/gromacs-2025.1/build/basic-dp' +[ 80%] Built target energyanalysis-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/DependInfo.cmake "--color=" @@ -111980,9 +112076,45 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/build.make 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/poscalc.cpp.o -MF CMakeFiles/selection-test.dir/poscalc.cpp.o.d -o CMakeFiles/selection-test.dir/poscalc.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/tests/poscalc.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include 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-isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/insert_molecules.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem 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'/build/reproducible-path/gromacs-2025.1/build/basic-dp' +[ 83%] Built target mdrun-output-test +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem 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src/gromacs/tools/tests/CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-modules-test.dir/link.d "CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o" "CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o" "CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-modules-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +[ 83%] Built target mdrun-modules-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 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/build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/swapcoords.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. 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-I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/template_mp.cpp.o -MF CMakeFiles/utility-test.dir/template_mp.cpp.o.d -o CMakeFiles/utility-test.dir/template_mp.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/template_mp.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem 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-DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/textwriter.cpp.o -MF CMakeFiles/utility-test.dir/textwriter.cpp.o.d -o CMakeFiles/utility-test.dir/textwriter.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/textwriter.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/coordinateio-test.dir/link.d "CMakeFiles/coordinateio-test.dir/builder.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o" "CMakeFiles/coordinateio-test.dir/register.cpp.o" "CMakeFiles/coordinateio-test.dir/requirements.cpp.o" "CMakeFiles/coordinateio-test.dir/setatoms.cpp.o" "CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o" "CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o" "CMakeFiles/coordinateio-test.dir/settimestep.cpp.o" "CMakeFiles/coordinateio-test.dir/testmodule.cpp.o" "CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/coordinateio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +[ 83%] Built target coordinateio-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/DependInfo.cmake "--color=" @@ -112013,16 +112174,13 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem 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-I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/DependInfo.cmake "--color=" @@ -112037,74 +112201,42 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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-I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/normalmodes.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 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/build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/textreader.cpp.o -MF CMakeFiles/utility-test.dir/textreader.cpp.o.d -o CMakeFiles/utility-test.dir/textreader.cpp.o -c 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/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/freezegroups.cpp.o -MF CMakeFiles/mdrun-test.dir/freezegroups.cpp.o.d 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/usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +[ 84%] Built target gmxpreprocess-test +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem 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directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include 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-I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/domain_decomposition.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.txt --verbose=1 /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem 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/build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/replicaexchange.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdlib-test.dir/link.d "CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o" "CMakeFiles/mdlib-test.dir/calcvir.cpp.o" "CMakeFiles/mdlib-test.dir/constr.cpp.o" "CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o" "CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o" "CMakeFiles/mdlib-test.dir/ebin.cpp.o" "CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o" "CMakeFiles/mdlib-test.dir/energyoutput.cpp.o" "CMakeFiles/mdlib-test.dir/expanded.cpp.o" "CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o" "CMakeFiles/mdlib-test.dir/langevin.cpp.o" 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../../../../bin/mdlib-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/selection/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/selection-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o -MF CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o.d -o CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/multisimtest.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.d "CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-single-rank-algorithms-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/selection-test.dir/link.d "CMakeFiles/selection-test.dir/indexutil.cpp.o" "CMakeFiles/selection-test.dir/nbsearch.cpp.o" "CMakeFiles/selection-test.dir/poscalc.cpp.o" "CMakeFiles/selection-test.dir/selectioncollection.cpp.o" "CMakeFiles/selection-test.dir/selectionoption.cpp.o" "CMakeFiles/selection-test.dir/toputils.cpp.o" "CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/selection-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +[ 85%] Built target mdrun-single-rank-algorithms-test cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/mimic.cpp -[ 80%] Built target mdlib-test -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o -MF CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o.d -o CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/multisimtest.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/toputils.cpp.o -MF CMakeFiles/selection-test.dir/toputils.cpp.o.d -o CMakeFiles/selection-test.dir/toputils.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/tests/toputils.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +[ 85%] Built target selection-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/DependInfo.cmake "--color=" @@ -112128,13 +112260,8 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/multisimtest.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/replicaexchange_equivalence.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/math/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/math-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/simd-test.dir/link.d "CMakeFiles/simd-test.dir/base.cpp.o" "CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o" "CMakeFiles/simd-test.dir/scalar.cpp.o" "CMakeFiles/simd-test.dir/scalar_util.cpp.o" "CMakeFiles/simd-test.dir/scalar_math.cpp.o" "CMakeFiles/simd-test.dir/simd.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o" "CMakeFiles/simd-test.dir/simd_integer.cpp.o" "CMakeFiles/simd-test.dir/simd_math.cpp.o" "CMakeFiles/simd-test.dir/simd_memory.cpp.o" "CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o" "CMakeFiles/simd-test.dir/simd4.cpp.o" "CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o" "CMakeFiles/simd-test.dir/simd4_math.cpp.o" "CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o" "CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/simd-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 81%] Built target simd-test -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fileio-test.dir/link.txt --verbose=1 /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/DependInfo.cmake "--color=" @@ -112142,7 +112269,11 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o -MF CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o.d -o CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/pmetest.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/replicaexchange_equivalence.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/replicaexchange.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/math-test.dir/link.d "CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o" "CMakeFiles/math-test.dir/boxmatrix.cpp.o" "CMakeFiles/math-test.dir/complex.cpp.o" "CMakeFiles/math-test.dir/coordinatetransformation.cpp.o" "CMakeFiles/math-test.dir/densityfit.cpp.o" "CMakeFiles/math-test.dir/dofit.cpp.o" "CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o" "CMakeFiles/math-test.dir/functions.cpp.o" "CMakeFiles/math-test.dir/gausstransform.cpp.o" "CMakeFiles/math-test.dir/densityfittingforce.cpp.o" "CMakeFiles/math-test.dir/invertmatrix.cpp.o" "CMakeFiles/math-test.dir/matrix.cpp.o" "CMakeFiles/math-test.dir/multidimarray.cpp.o" "CMakeFiles/math-test.dir/neldermead.cpp.o" "CMakeFiles/math-test.dir/optimization.cpp.o" "CMakeFiles/math-test.dir/paddedvector.cpp.o" "CMakeFiles/math-test.dir/vectypes.cpp.o" "CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/math-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +[ 87%] Built target math-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/DependInfo.cmake "--color=" @@ -112150,39 +112281,37 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/periodicactions.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/fileio-test.dir/link.d "CMakeFiles/fileio-test.dir/checkpoint.cpp.o" "CMakeFiles/fileio-test.dir/confio.cpp.o" "CMakeFiles/fileio-test.dir/filemd5.cpp.o" "CMakeFiles/fileio-test.dir/filetypes.cpp.o" "CMakeFiles/fileio-test.dir/matio.cpp.o" "CMakeFiles/fileio-test.dir/mrcserializer.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o" "CMakeFiles/fileio-test.dir/readinp.cpp.o" "CMakeFiles/fileio-test.dir/timecontrol.cpp.o" "CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o" "CMakeFiles/fileio-test.dir/tngio.cpp.o" "CMakeFiles/fileio-test.dir/xvgio.cpp.o" "CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fileio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 83%] Built target fileio-test -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/periodicactions_basic.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/options-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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"CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o" "CMakeFiles/options-test.dir/option.cpp.o" "CMakeFiles/options-test.dir/optionsassigner.cpp.o" "CMakeFiles/options-test.dir/repeatingsection.cpp.o" "CMakeFiles/options-test.dir/timeunitmanager.cpp.o" "CMakeFiles/options-test.dir/treesupport.cpp.o" "CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/options-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 84%] Built target options-test -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" 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'/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/periodicactions.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-test.dir/link.d "CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o" "CMakeFiles/mdrun-test.dir/swapcoords.cpp.o" "CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o" "CMakeFiles/mdrun-test.dir/freezegroups.cpp.o" "CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o" "CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o" "CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +[ 88%] Built target mdrun-test cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/periodicactions_constraints.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-output-test.dir/link.d "CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o" "CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o" "CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o" "CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o" "CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-output-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-tpi-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-io-test.dir/link.d "CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o" "CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o" "CMakeFiles/mdrun-io-test.dir/grompp.cpp.o" "CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o" "CMakeFiles/mdrun-io-test.dir/termination.cpp.o" "CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-io-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 85%] Built target mdrun-output-test -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +[ 88%] Built target mdrun-io-test +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-tpi-test.dir/link.d "CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o" "CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-tpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +[ 88%] Built target mdrun-tpi-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/DependInfo.cmake "--color=" @@ -112193,28 +112322,27 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/depend +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/minimize-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem 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../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +[ 88%] Built target minimize-test +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp 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-I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem 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'/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 85%] Built target mdrun-single-rank-algorithms-test cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem 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/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem 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-I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/simulator.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem 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-I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-pme-test.dir/link.txt --verbose=1 /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/DependInfo.cmake "--color=" @@ -112229,70 +112362,84 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/virtualsites.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-tpi-test.dir/link.d "CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o" "CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-tpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/utility-test.dir/link.d "CMakeFiles/utility-test.dir/alignedallocator.cpp.o" "CMakeFiles/utility-test.dir/arrayref.cpp.o" "CMakeFiles/utility-test.dir/booltype.cpp.o" "CMakeFiles/utility-test.dir/bitmask32.cpp.o" "CMakeFiles/utility-test.dir/bitmask64.cpp.o" "CMakeFiles/utility-test.dir/bitmask128.cpp.o" "CMakeFiles/utility-test.dir/cstringutil.cpp.o" "CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o" "CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o" "CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o" "CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o" "CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o" "CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o" "CMakeFiles/utility-test.dir/listoflists.cpp.o" "CMakeFiles/utility-test.dir/logger.cpp.o" "CMakeFiles/utility-test.dir/message_string_collector.cpp.o" "CMakeFiles/utility-test.dir/path.cpp.o" "CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o" "CMakeFiles/utility-test.dir/range.cpp.o" "CMakeFiles/utility-test.dir/scope_guard.cpp.o" "CMakeFiles/utility-test.dir/strconvert.cpp.o" "CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o" "CMakeFiles/utility-test.dir/stringutil.cpp.o" "CMakeFiles/utility-test.dir/template_mp.cpp.o" "CMakeFiles/utility-test.dir/textreader.cpp.o" "CMakeFiles/utility-test.dir/textwriter.cpp.o" "CMakeFiles/utility-test.dir/typetraits.cpp.o" "CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/utility-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +[ 89%] Built target utility-test +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o 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/usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +[ 89%] Built target mdrun-multisim-test /usr/bin/make -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/DependInfo.cmake "--color=" -[ 85%] Built target mdrun-tpi-test -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o 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/usr/bin/make -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/restraint.cpp.o -MF CMakeFiles/gmxapi-test.dir/restraint.cpp.o.d -o CMakeFiles/gmxapi-test.dir/restraint.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests/restraint.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-mpi-pme-test.dir/link.d "CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o" "CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-pme-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +[ 89%] Built target mdrun-mpi-pme-test +/usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 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-I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem 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"CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-non-integrator-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/status.cpp.o -MF CMakeFiles/gmxapi-test.dir/status.cpp.o.d -o CMakeFiles/gmxapi-test.dir/status.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests/status.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem 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&& /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem 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../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 85%] Built target minimize-test -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include 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-Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-io-test.dir/link.d "CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o" "CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o" "CMakeFiles/mdrun-io-test.dir/grompp.cpp.o" "CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o" "CMakeFiles/mdrun-io-test.dir/termination.cpp.o" "CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-io-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-coupling-test.dir/link.d "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-coupling-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 85%] Built target mdrun-io-test -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -MF CMakeFiles/nblib-setup-test.dir/interactions.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/interactions.cpp +[ 90%] Built target mdrun-coordination-coupling-test /usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/DependInfo.cmake "--color=" @@ -112300,6 +112447,25 @@ /usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests/bondtypes.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/system.cpp.o -MF CMakeFiles/gmxapi-test.dir/system.cpp.o.d -o CMakeFiles/gmxapi-test.dir/system.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests/system.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/version.cpp.o -MF CMakeFiles/gmxapi-test.dir/version.cpp.o.d -o CMakeFiles/gmxapi-test.dir/version.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests/version.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/workflow/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include 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/build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-basic-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include 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+[ 90%] Built target mdrun-coordination-basic-test +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-rotation-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/workflow-details-test.dir/link.d "CMakeFiles/workflow-details-test.dir/workflow.cpp.o" "CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi_d.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +[ 92%] Built target workflow-details-test +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -MF CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/pbcholder.cpp /usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/util/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/util/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/DependInfo.cmake "--color=" @@ -112307,124 +112473,99 @@ /usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include 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-Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/setup.cpp.o -MF CMakeFiles/nblib-util-test.dir/setup.cpp.o.d -o CMakeFiles/nblib-util-test.dir/setup.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/util/tests/setup.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/molecules.cpp.o -MF CMakeFiles/nblib-setup-test.dir/molecules.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/molecules.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/molecules.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-rotation-test.dir/link.d "CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o" "CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-rotation-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +[ 92%] Built target mdrun-rotation-test +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests/kernels.cpp /usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-non-integrator-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src 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-Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/particletype.cpp.o -MF CMakeFiles/nblib-setup-test.dir/particletype.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/particletype.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-non-integrator-test.dir/link.d "CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-non-integrator-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 85%] Built target mdrun-non-integrator-test -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/version.cpp.o -MF CMakeFiles/gmxapi-test.dir/version.cpp.o.d -o CMakeFiles/gmxapi-test.dir/version.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests/version.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-test.dir/link.d "CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 87%] Built target mdrun-multisim-test -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/util/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-util-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-util-test.dir/link.d "CMakeFiles/nblib-util-test.dir/setup.cpp.o" "CMakeFiles/nblib-util-test.dir/traits.cpp.o" "CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-util-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests/listedtesthelpers.cpp -[ 87%] Built target nblib-util-test -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/molecules.cpp.o -MF CMakeFiles/nblib-setup-test.dir/molecules.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/molecules.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/molecules.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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/build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/commandline/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -/usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 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api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/traits.cpp.o -MF CMakeFiles/nblib-util-test.dir/traits.cpp.o.d -o CMakeFiles/nblib-util-test.dir/traits.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/util/tests/traits.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-replex-test.dir/link.d "CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-tpr-test.dir/link.d "CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o" "CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-tpr-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 87%] Built target mdrun-multisim-replex-test -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/tests/cmdlinehelpwriter.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-mpi-pme-test.dir/link.d "CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o" "CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-pme-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-fep-test.dir/link.d "CMakeFiles/mdrun-fep-test.dir/expandedensemble.cpp.o" "CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o" "CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-fep-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +[ 92%] Built target nblib-tpr-test +/usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/depend +[ 93%] Built target mdrun-fep-test /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/commandline/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/DependInfo.cmake "--color=" -[ 87%] Built target mdrun-mpi-pme-test -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/tests/cmdlinemodulemanager.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o -MF CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/tests/mdmodulesnotifier.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +/usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/tests/cmdlinehelpmodule.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests/conversions.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests/shiftforces.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integrator-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxapi-test.dir/link.d "CMakeFiles/gmxapi-test.dir/restraint.cpp.o" "CMakeFiles/gmxapi-test.dir/runner.cpp.o" "CMakeFiles/gmxapi-test.dir/status.cpp.o" "CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o" "CMakeFiles/gmxapi-test.dir/system.cpp.o" "CMakeFiles/gmxapi-test.dir/version.cpp.o" "CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/gmxapi-test ../../../../lib/libtestutils.a ../../../../lib/libgmxapi_d.so.0.4.0 ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +[ 93%] Built target gmxapi-test /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/depend +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.d "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-equivalence-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o -MF CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o.d -o CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/tests/threadaffinity_mpi.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-tpr-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -MF CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/tests/threadaffinity.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-tpr-test.dir/link.d "CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o" "CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-tpr-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-basic-test.dir/link.txt --verbose=1 -[ 87%] Built target nblib-tpr-test -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/tests/cmdlinemodulemanagertest.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/tests/cmdlineparser.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-mpi-test.dir/link.d "CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 88%] Built target mdrun-mpi-test -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/tests/cmdlineprogramcontext.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-test.dir/link.d "CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o" "CMakeFiles/mdrun-test.dir/swapcoords.cpp.o" "CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o" "CMakeFiles/mdrun-test.dir/freezegroups.cpp.o" "CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o" "CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o" 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-I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/pargs.cpp.o -MF CMakeFiles/commandline-test.dir/pargs.cpp.o.d -o CMakeFiles/commandline-test.dir/pargs.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/tests/pargs.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-basic-test.dir/link.d "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-basic-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +[ 94%] Built target nblib-integrator-test +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem 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CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/tests/cmdlinehelpwriter.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/tests/cmdlinemodulemanager.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o -MF CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o.d -o CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/plumed/tests/plumedTestUtils.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-pull-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o 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-I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-pull-test.dir/link.d "CMakeFiles/mdrun-pull-test.dir/pull.cpp.o" "CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-pull-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 89%] Built target mdrun-coordination-basic-test -/usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/depend +[ 94%] Built target mdrun-pull-test /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 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'/build/reproducible-path/gromacs-2025.1/build/basic-dp' -/usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/onlinehelp/tests/helpformat.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-vsites-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests/transformations.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/average.cpp.o -MF CMakeFiles/analysisdata-test.dir/average.cpp.o.d -o CMakeFiles/analysisdata-test.dir/average.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/tests/average.cpp -cd 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-I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/histogram.cpp.o -MF CMakeFiles/analysisdata-test.dir/histogram.cpp.o.d -o CMakeFiles/analysisdata-test.dir/histogram.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/tests/histogram.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-coupling-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-vsites-test.dir/link.d "CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o" "CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-vsites-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +[ 94%] Built target mdrun-vsites-test /usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/DependInfo.cmake "--color=" @@ -112432,121 +112573,65 @@ /usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/moduletest.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/util/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-util-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/angle.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-constraints-test.dir/link.d "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-constraints-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 89%] Built target mdrun-coordination-constraints-test cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/lifetime.cpp.o -MF CMakeFiles/analysisdata-test.dir/lifetime.cpp.o.d -o CMakeFiles/analysisdata-test.dir/lifetime.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/tests/lifetime.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integration-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-coupling-test.dir/link.d "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-coupling-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 89%] Built target mdrun-coordination-coupling-test -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-rotation-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-simulator-comparison-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests/calculator.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-integration-test.dir/link.d "CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o" "CMakeFiles/nblib-integration-test.dir/simstate.cpp.o" "CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integration-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 89%] Built target nblib-integration-test -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests/shiftforces.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-rotation-test.dir/link.d "CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o" "CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-rotation-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 89%] Built target mdrun-rotation-test -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests/transformations.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-simulator-comparison-test.dir/link.d "CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o" "CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-simulator-comparison-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 89%] Built target mdrun-simulator-comparison-test -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem 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../../../../lib/libgtest.so.1.13.0 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrunutility-mpi-test.dir/link.d "CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o" "CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 90%] Built target gmxapi-test +[ 96%] Built target mdrunutility-mpi-test +cd 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/usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem 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/build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/msd.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-mpi-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/pairdist.cpp -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/utility-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrunutility-mpi-test.dir/link.d "CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o" "CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 92%] Built target mdrunutility-mpi-test -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/rdf.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/msd.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrunutility-test.dir/link.d "CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o" "CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o" "CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 92%] Built target mdrunutility-test +[ 96%] Built target mdrunutility-test +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem 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CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/pairdist.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include 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src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/tests/cmdlineprogramcontext.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src 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-I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/filenm.cpp.o -MF CMakeFiles/commandline-test.dir/filenm.cpp.o.d -o CMakeFiles/commandline-test.dir/filenm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/tests/filenm.cpp +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 93%] Built target utility-test +[ 96%] Built target nblib-integration-test +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trajectory.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/unionfind.cpp cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/plumed_md-test.dir/link.d "CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o" "CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o" "CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/plumed_md-test ../../../../../lib/libtestutils.a ../../../../../lib/libmdrun_test_infrastructure.a -ldl ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 93%] Built target plumed_md-test -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/math/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/math-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/math-test.dir/link.d "CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o" "CMakeFiles/math-test.dir/boxmatrix.cpp.o" "CMakeFiles/math-test.dir/complex.cpp.o" "CMakeFiles/math-test.dir/coordinatetransformation.cpp.o" "CMakeFiles/math-test.dir/densityfit.cpp.o" "CMakeFiles/math-test.dir/dofit.cpp.o" "CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o" "CMakeFiles/math-test.dir/functions.cpp.o" "CMakeFiles/math-test.dir/gausstransform.cpp.o" "CMakeFiles/math-test.dir/densityfittingforce.cpp.o" "CMakeFiles/math-test.dir/invertmatrix.cpp.o" "CMakeFiles/math-test.dir/matrix.cpp.o" "CMakeFiles/math-test.dir/multidimarray.cpp.o" "CMakeFiles/math-test.dir/neldermead.cpp.o" "CMakeFiles/math-test.dir/optimization.cpp.o" "CMakeFiles/math-test.dir/paddedvector.cpp.o" "CMakeFiles/math-test.dir/vectypes.cpp.o" "CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/math-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 94%] Built target math-test -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/selection/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/selection-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/selection-test.dir/link.d "CMakeFiles/selection-test.dir/indexutil.cpp.o" "CMakeFiles/selection-test.dir/nbsearch.cpp.o" "CMakeFiles/selection-test.dir/poscalc.cpp.o" "CMakeFiles/selection-test.dir/selectioncollection.cpp.o" "CMakeFiles/selection-test.dir/selectionoption.cpp.o" "CMakeFiles/selection-test.dir/toputils.cpp.o" "CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/selection-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 94%] Built target selection-test -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-fep-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/onlinehelp-test.dir/link.d "CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o" "CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/onlinehelp-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 94%] Built target onlinehelp-test -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.d "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-equivalence-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 94%] Built target mdrun-multisim-replex-equivalence-test -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-fep-test.dir/link.d "CMakeFiles/mdrun-fep-test.dir/expandedensemble.cpp.o" "CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o" "CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-fep-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 96%] Built target mdrun-fep-test -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-pull-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/commandline-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-pull-test.dir/link.d "CMakeFiles/mdrun-pull-test.dir/pull.cpp.o" "CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-pull-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 96%] Built target mdrun-pull-test -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/commandline-test.dir/link.d "CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o" "CMakeFiles/commandline-test.dir/filenm.cpp.o" "CMakeFiles/commandline-test.dir/pargs.cpp.o" "CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/commandline-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 97%] Built target commandline-test -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/analysisdata-test.dir/link.d "CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o" "CMakeFiles/analysisdata-test.dir/arraydata.cpp.o" "CMakeFiles/analysisdata-test.dir/average.cpp.o" "CMakeFiles/analysisdata-test.dir/histogram.cpp.o" "CMakeFiles/analysisdata-test.dir/lifetime.cpp.o" "CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/analysisdata-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 97%] Built target analysisdata-test cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-setup-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-setup-test.dir/link.d "CMakeFiles/nblib-setup-test.dir/box.cpp.o" "CMakeFiles/nblib-setup-test.dir/interactions.cpp.o" "CMakeFiles/nblib-setup-test.dir/particletype.cpp.o" "CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o" "CMakeFiles/nblib-setup-test.dir/molecules.cpp.o" "CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o" "CMakeFiles/nblib-setup-test.dir/topology.cpp.o" "CMakeFiles/nblib-setup-test.dir/virials.cpp.o" "CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-setup-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 98%] Built target nblib-setup-test +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test.dir/link.txt --verbose=1 +[ 97%] Built target nblib-setup-test /usr/bin/make -f api/nblib/CMakeFiles/nblib-tests.dir/build.make api/nblib/CMakeFiles/nblib-tests.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/CMakeFiles/nblib-tests.dir/DependInfo.cmake "--color=" @@ -112555,15 +112640,22 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib-tests.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 98%] Built target nblib-tests -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/trajectoryanalysis-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/trajectoryanalysis-test.dir/link.d "CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/trajectoryanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +[ 97%] Built target nblib-tests +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/analysisdata-test.dir/link.d "CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o" "CMakeFiles/analysisdata-test.dir/arraydata.cpp.o" "CMakeFiles/analysisdata-test.dir/average.cpp.o" "CMakeFiles/analysisdata-test.dir/histogram.cpp.o" "CMakeFiles/analysisdata-test.dir/lifetime.cpp.o" "CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/analysisdata-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[100%] Built target trajectoryanalysis-test +[ 97%] Built target analysisdata-test +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/commandline-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-listed-forces-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/commandline-test.dir/link.d "CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o" "CMakeFiles/commandline-test.dir/filenm.cpp.o" "CMakeFiles/commandline-test.dir/pargs.cpp.o" "CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/commandline-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +[ 98%] Built target commandline-test /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-listed-forces-test.dir/link.d "CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-listed-forces-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[100%] Built target nblib-listed-forces-test +[ 98%] Built target nblib-listed-forces-test +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/trajectoryanalysis-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/trajectoryanalysis-test.dir/link.d "CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/trajectoryanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +[100%] Built target trajectoryanalysis-test /usr/bin/make -f CMakeFiles/tests.dir/build.make CMakeFiles/tests.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/CMakeFiles/tests.dir/DependInfo.cmake "--color=" @@ -112616,7 +112708,7 @@ 1: 1: 1: There were 2 NOTEs -1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerRestrainedMD.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 1: Changing nstlist from 10 to 25, rlist from 1.062 to 1.197 1: @@ -112630,7 +112722,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -565182630 +1: Setting the LD random seed to -71828129 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -112655,10 +112747,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.049 0.025 199.5 +1: Time: 1.668 0.834 200.0 1: (ns/day) (hour/ns) -1: Performance: 20.478 1.172 -1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (344 ms) +1: Performance: 0.607 39.537 +1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (1780 ms) 1: [ RUN ] GmxApiTest.RunnerBasicMD 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -112677,7 +112769,7 @@ 1: 1: 1: There were 2 NOTEs -1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerBasicMD.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 1: Changing nstlist from 10 to 25, rlist from 1.062 to 1.197 1: @@ -112691,7 +112783,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to 1467481978 +1: Setting the LD random seed to -8405139 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -112716,10 +112808,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.022 0.011 198.9 +1: Time: 0.090 0.045 199.4 1: (ns/day) (hour/ns) -1: Performance: 44.787 0.536 -1: [ OK ] GmxApiTest.RunnerBasicMD (345 ms) +1: Performance: 11.207 2.141 +1: [ OK ] GmxApiTest.RunnerBasicMD (784 ms) 1: [ RUN ] GmxApiTest.RunnerReinitialize 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -112738,7 +112830,7 @@ 1: 1: 1: There were 2 NOTEs -1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 1: Changing nstlist from 10 to 25, rlist from 1.062 to 1.197 1: @@ -112756,7 +112848,7 @@ 1: 1: Received the remote INT/TERM signal, stopping within 200 steps 1: -1: Setting the LD random seed to -139018793 +1: Setting the LD random seed to 2143541676 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -112781,10 +112873,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.019 0.009 198.6 +1: Time: 0.479 0.240 199.9 1: (ns/day) (hour/ns) -1: Performance: 377.718 0.064 -1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +1: Performance: 14.779 1.624 +1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 1: Changing nstlist from 10 to 25, rlist from 1.062 to 1.197 1: @@ -112802,10 +112894,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.019 0.010 198.8 +1: Time: 0.093 0.046 199.6 1: (ns/day) (hour/ns) -1: Performance: 370.524 0.065 -1: [ OK ] GmxApiTest.RunnerReinitialize (334 ms) +1: Performance: 76.225 0.315 +1: [ OK ] GmxApiTest.RunnerReinitialize (1095 ms) 1: [ RUN ] GmxApiTest.RunnerChainedMD 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -112824,7 +112916,7 @@ 1: 1: 1: There were 2 NOTEs -1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 1: Changing nstlist from 10 to 25, rlist from 1.062 to 1.197 1: @@ -112838,7 +112930,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -268830783 +1: Setting the LD random seed to -21004553 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -112863,14 +112955,14 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.018 0.009 198.7 +1: Time: 2.897 1.448 200.0 1: (ns/day) (hour/ns) -1: Performance: 54.561 0.440 +1: Performance: 0.350 68.662 1: trr version: GMX_trn_file (double precision) 1: 1: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 1: Setting nsteps to 4 -1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 1: Changing nstlist from 10 to 25, rlist from 1.062 to 1.197 1: @@ -112905,11 +112997,11 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.015 0.007 199.2 +1: Time: 0.176 0.088 199.7 1: (ns/day) (hour/ns) -1: Performance: 67.789 0.354 +1: Performance: 5.747 4.176 1: -1: [ OK ] GmxApiTest.RunnerChainedMD (329 ms) +1: [ OK ] GmxApiTest.RunnerChainedMD (2690 ms) 1: [ RUN ] GmxApiTest.Status 1: [ OK ] GmxApiTest.Status (0 ms) 1: [ RUN ] GmxApiTest.ApiRunnerStopSignalClient @@ -112930,7 +113022,7 @@ 1: 1: 1: There were 2 NOTEs -1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 1: Changing nstlist from 10 to 1, rlist from 1.062 to 1 1: @@ -112944,7 +113036,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 4 steps, 0.0 ps. -1: Setting the LD random seed to -638173186 +1: Setting the LD random seed to -101351425 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -112969,10 +113061,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.016 0.008 198.5 +1: Time: 0.419 0.210 199.9 1: (ns/day) (hour/ns) -1: Performance: 102.587 0.234 -1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +1: Performance: 4.021 5.969 +1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 1: Overriding nsteps with value passed on the command line: 4 steps, 0.00781 ps 1: Changing nstlist from 10 to 1, rlist from 1.062 to 1 @@ -112990,10 +113082,10 @@ 1: 4 steps, 0.0 ps. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.018 0.009 199.1 +1: Time: 0.041 0.020 199.1 1: (ns/day) (hour/ns) -1: Performance: 37.143 0.646 -1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (361 ms) +1: Performance: 16.550 1.450 +1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (889 ms) 1: [ RUN ] GmxApiTest.SystemConstruction 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -113012,7 +113104,7 @@ 1: 1: 1: There were 2 NOTEs -1: Setting the LD random seed to -77987841 +1: Setting the LD random seed to -8388641 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -113033,17 +113125,17 @@ 1: Note that mdrun will redetermine rlist based on the actual pair-list setup 1: 1: This run will generate roughly 0 Mb of data -1: [ OK ] GmxApiTest.SystemConstruction (287 ms) +1: [ OK ] GmxApiTest.SystemConstruction (552 ms) 1: [ RUN ] GmxApiTest.SaneVersionComparisons 1: [ OK ] GmxApiTest.SaneVersionComparisons (0 ms) 1: [ RUN ] GmxApiTest.VersionNamed0_1_Features 1: [ OK ] GmxApiTest.VersionNamed0_1_Features (0 ms) -1: [----------] 9 tests from GmxApiTest (2003 ms total) +1: [----------] 9 tests from GmxApiTest (7793 ms total) 1: 1: [----------] Global test environment tear-down -1: [==========] 9 tests from 1 test suite ran. (2027 ms total) +1: [==========] 9 tests from 1 test suite ran. (7934 ms total) 1: [ PASSED ] 9 tests. - 1/92 Test #1: GmxapiExternalInterfaceTests .............. Passed 2.04 sec + 1/92 Test #1: GmxapiExternalInterfaceTests .............. Passed 7.97 sec test 2 Start 2: GmxapiInternalInterfaceTests @@ -113071,7 +113163,7 @@ 2: 2: 2: There were 2 NOTEs -2: Setting the LD random seed to -540098907 +2: Setting the LD random seed to -546910730 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: @@ -113092,7 +113184,7 @@ 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data -2: [ OK ] GmxApiTest.BuildApiWorkflowImpl (286 ms) +2: [ OK ] GmxApiTest.BuildApiWorkflowImpl (521 ms) 2: [ RUN ] GmxApiTest.CreateApiWorkflow 2: Generating 1-4 interactions: fudge = 0.5 2: @@ -113111,7 +113203,7 @@ 2: 2: 2: There were 2 NOTEs -2: Setting the LD random seed to 771749838 +2: Setting the LD random seed to -1151336529 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: @@ -113132,13 +113224,13 @@ 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data -2: [ OK ] GmxApiTest.CreateApiWorkflow (277 ms) -2: [----------] 2 tests from GmxApiTest (563 ms total) +2: [ OK ] GmxApiTest.CreateApiWorkflow (550 ms) +2: [----------] 2 tests from GmxApiTest (1071 ms total) 2: 2: [----------] Global test environment tear-down -2: [==========] 2 tests from 1 test suite ran. (596 ms total) +2: [==========] 2 tests from 1 test suite ran. (1122 ms total) 2: [ PASSED ] 2 tests. - 2/92 Test #2: GmxapiInternalInterfaceTests .............. Passed 0.61 sec + 2/92 Test #2: GmxapiInternalInterfaceTests .............. Passed 1.14 sec test 3 Start 3: NbLibListedForcesTests @@ -113163,8 +113255,8 @@ 3: [ RUN ] NBlibTest.EndToEndListedComparison 3: [ OK ] NBlibTest.EndToEndListedComparison (0 ms) 3: [ RUN ] NBlibTest.shiftForcesAreCorrect -3: [ OK ] NBlibTest.shiftForcesAreCorrect (14 ms) -3: [----------] 8 tests from NBlibTest (15 ms total) +3: [ OK ] NBlibTest.shiftForcesAreCorrect (25 ms) +3: [----------] 8 tests from NBlibTest (26 ms total) 3: 3: [----------] 1 test from Kernels 3: [ RUN ] Kernels.HarmonicScalarKernelCanCompute @@ -113221,8 +113313,8 @@ 3: 3: [----------] 1 test from LinearChainDataFixture 3: [ RUN ] LinearChainDataFixture.Multithreading -3: [ OK ] LinearChainDataFixture.Multithreading (0 ms) -3: [----------] 1 test from LinearChainDataFixture (0 ms total) +3: [ OK ] LinearChainDataFixture.Multithreading (2 ms) +3: [----------] 1 test from LinearChainDataFixture (2 ms total) 3: 3: [----------] 2 tests from ListedShims 3: [ RUN ] ListedShims.ParameterConversion @@ -113302,9 +113394,9 @@ 3: [----------] 1 test from ListedTransformations (0 ms total) 3: 3: [----------] Global test environment tear-down -3: [==========] 44 tests from 22 test suites ran. (18 ms total) +3: [==========] 44 tests from 22 test suites ran. (30 ms total) 3: [ PASSED ] 44 tests. - 3/92 Test #3: NbLibListedForcesTests .................... Passed 0.03 sec + 3/92 Test #3: NbLibListedForcesTests .................... Passed 0.09 sec test 4 Start 4: NbLibSamplesTestArgon @@ -113315,7 +113407,7 @@ 4: final forces on particle 0: x -0.412988 y -1.098243 z -0.113189 4: initial position of particle 0: x 0.794000 y 1.439000 z 0.610000 4: final position of particle 0: x 0.789162 y 1.271508 z 0.819867 - 4/92 Test #4: NbLibSamplesTestArgon ..................... Passed 0.01 sec + 4/92 Test #4: NbLibSamplesTestArgon ..................... Passed 0.02 sec test 5 Start 5: NbLibSamplesTestMethaneWater @@ -113324,7 +113416,7 @@ 5: Test timeout computed to be: 1500 5: initial position of particle 0: x 0.005000 y 0.600000 z 0.244000 5: final position of particle 9: x 77.358372 y 5.325207 z -80.600064 - 5/92 Test #5: NbLibSamplesTestMethaneWater .............. Passed 0.01 sec + 5/92 Test #5: NbLibSamplesTestMethaneWater .............. Passed 0.02 sec test 6 Start 6: NbLibUtilTests @@ -113377,7 +113469,7 @@ 6: [----------] Global test environment tear-down 6: [==========] 16 tests from 2 test suites ran. (0 ms total) 6: [ PASSED ] 16 tests. - 6/92 Test #6: NbLibUtilTests ............................ Passed 0.01 sec + 6/92 Test #6: NbLibUtilTests ............................ Passed 0.02 sec test 7 Start 7: NbLibSetupTests @@ -113514,7 +113606,7 @@ 7: [----------] Global test environment tear-down 7: [==========] 57 tests from 3 test suites ran. (2 ms total) 7: [ PASSED ] 57 tests. - 7/92 Test #7: NbLibSetupTests ........................... Passed 0.04 sec + 7/92 Test #7: NbLibSetupTests ........................... Passed 0.09 sec test 8 Start 8: NbLibTprTests @@ -113559,7 +113651,7 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.SimDBTprIsCreated (8 ms) +8: [ OK ] TprReaderTest.SimDBTprIsCreated (195 ms) 8: [ RUN ] TprReaderTest.Spc2Reads 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests/Testing/Temporary/TprReaderTest_Spc2Reads_input.mdp]: @@ -113605,7 +113697,7 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.Spc2Reads (5 ms) +8: [ OK ] TprReaderTest.Spc2Reads (107 ms) 8: [ RUN ] TprReaderTest.ArgonImportedDataIsCorrect 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests/Testing/Temporary/TprReaderTest_ArgonImportedDataIsCorrect_input.mdp]: @@ -113641,7 +113733,7 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.ArgonImportedDataIsCorrect (5 ms) +8: [ OK ] TprReaderTest.ArgonImportedDataIsCorrect (25 ms) 8: [ RUN ] TprReaderTest.FCfromTprDataWorks 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/tests/Testing/Temporary/TprReaderTest_FCfromTprDataWorks_input.mdp]: @@ -113677,13 +113769,13 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.FCfromTprDataWorks (5 ms) -8: [----------] 4 tests from TprReaderTest (24 ms total) +8: [ OK ] TprReaderTest.FCfromTprDataWorks (15 ms) +8: [----------] 4 tests from TprReaderTest (344 ms total) 8: 8: [----------] Global test environment tear-down -8: [==========] 4 tests from 1 test suite ran. (46 ms total) +8: [==========] 4 tests from 1 test suite ran. (385 ms total) 8: [ PASSED ] 4 tests. - 8/92 Test #8: NbLibTprTests ............................. Passed 0.06 sec + 8/92 Test #8: NbLibTprTests ............................. Passed 0.40 sec test 9 Start 9: NbLibIntegrationTests @@ -113733,12 +113825,12 @@ 9: [ OK ] NBlibTest.SimulationStateHasCorrectCoordinates (0 ms) 9: [ RUN ] NBlibTest.SimulationStateHasCorrectVelocities 9: [ OK ] NBlibTest.SimulationStateHasCorrectVelocities (0 ms) -9: [----------] 20 tests from NBlibTest (4 ms total) +9: [----------] 20 tests from NBlibTest (6 ms total) 9: 9: [----------] Global test environment tear-down -9: [==========] 20 tests from 1 test suite ran. (4 ms total) +9: [==========] 20 tests from 1 test suite ran. (6 ms total) 9: [ PASSED ] 20 tests. - 9/92 Test #9: NbLibIntegrationTests ..................... Passed 0.01 sec + 9/92 Test #9: NbLibIntegrationTests ..................... Passed 0.03 sec test 10 Start 10: NbLibIntegratorTests @@ -113755,7 +113847,7 @@ 10: [----------] Global test environment tear-down 10: [==========] 1 test from 1 test suite ran. (0 ms total) 10: [ PASSED ] 1 test. -10/92 Test #10: NbLibIntegratorTests ...................... Passed 0.01 sec +10/92 Test #10: NbLibIntegratorTests ...................... Passed 0.02 sec test 11 Start 11: TestUtilsUnitTests @@ -113768,7 +113860,7 @@ 11: [ RUN ] InteractiveTestHelperTest.ChecksSimpleSession 11: [ OK ] InteractiveTestHelperTest.ChecksSimpleSession (0 ms) 11: [ RUN ] InteractiveTestHelperTest.ChecksSessionWithoutLastNewline -11: [ OK ] InteractiveTestHelperTest.ChecksSessionWithoutLastNewline (0 ms) +11: [ OK ] InteractiveTestHelperTest.ChecksSessionWithoutLastNewline (1 ms) 11: [ RUN ] InteractiveTestHelperTest.ChecksSessionWithMissingOutput 11: [ OK ] InteractiveTestHelperTest.ChecksSessionWithMissingOutput (0 ms) 11: [ RUN ] InteractiveTestHelperTest.ChecksSessionWithEquivalentOutput @@ -113785,7 +113877,7 @@ 11: [ OK ] InteractiveTestHelperTest.DetectsMissingInput (0 ms) 11: [ RUN ] InteractiveTestHelperTest.DetectsExtraInput 11: [ OK ] InteractiveTestHelperTest.DetectsExtraInput (0 ms) -11: [----------] 10 tests from InteractiveTestHelperTest (2 ms total) +11: [----------] 10 tests from InteractiveTestHelperTest (4 ms total) 11: 11: [----------] 10 tests from NameOfTestFromTupleTest 11: [ RUN ] NameOfTestFromTupleTest.WorksWithEmptyTuple @@ -113831,7 +113923,7 @@ 11: [ RUN ] ReferenceDataTest.HandlesVectorData 11: [ OK ] ReferenceDataTest.HandlesVectorData (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesSequenceData -11: [ OK ] ReferenceDataTest.HandlesSequenceData (0 ms) +11: [ OK ] ReferenceDataTest.HandlesSequenceData (1 ms) 11: [ RUN ] ReferenceDataTest.HandlesSequenceOfCustomData 11: [ OK ] ReferenceDataTest.HandlesSequenceOfCustomData (0 ms) 11: [ RUN ] ReferenceDataTest.CheckSequenceArrayRef @@ -113879,7 +113971,7 @@ 11: [ RUN ] ReferenceDataTest.HandlesMultipleChecksAgainstSameData 11: [ OK ] ReferenceDataTest.HandlesMultipleChecksAgainstSameData (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesMultipleNullIds -11: [ OK ] ReferenceDataTest.HandlesMultipleNullIds (0 ms) +11: [ OK ] ReferenceDataTest.HandlesMultipleNullIds (1 ms) 11: [ RUN ] ReferenceDataTest.HandlesMultipleComparisonsAgainstNullIds 11: [ OK ] ReferenceDataTest.HandlesMultipleComparisonsAgainstNullIds (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesReadingValues @@ -113891,10 +113983,10 @@ 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithTypeChanges 11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithTypeChanges (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges -11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges (0 ms) +11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges (1 ms) 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries 11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries (0 ms) -11: [----------] 37 tests from ReferenceDataTest (7 ms total) +11: [----------] 37 tests from ReferenceDataTest (14 ms total) 11: 11: [----------] 7 tests from FloatingPointDifferenceTest 11: [ RUN ] FloatingPointDifferenceTest.HandlesEqualValues @@ -113926,19 +114018,19 @@ 11: 11: [----------] 4 tests from XvgTests 11: [ RUN ] XvgTests.CreateFile -11: [ OK ] XvgTests.CreateFile (0 ms) +11: [ OK ] XvgTests.CreateFile (1 ms) 11: [ RUN ] XvgTests.CheckMissing 11: [ OK ] XvgTests.CheckMissing (0 ms) 11: [ RUN ] XvgTests.CheckExtra 11: [ OK ] XvgTests.CheckExtra (0 ms) 11: [ RUN ] XvgTests.ReadIncorrect 11: [ OK ] XvgTests.ReadIncorrect (0 ms) -11: [----------] 4 tests from XvgTests (1 ms total) +11: [----------] 4 tests from XvgTests (2 ms total) 11: 11: [----------] Global test environment tear-down -11: [==========] 75 tests from 7 test suites ran. (12 ms total) +11: [==========] 75 tests from 7 test suites ran. (23 ms total) 11: [ PASSED ] 75 tests. -11/92 Test #11: TestUtilsUnitTests ........................ Passed 0.02 sec +11/92 Test #11: TestUtilsUnitTests ........................ Passed 0.05 sec test 12 Start 12: TestUtilsMpiUnitTests @@ -113949,13 +114041,13 @@ 12: [----------] Global test environment set-up. 12: [----------] 1 test from MpiSelfTest 12: [ RUN ] MpiSelfTest.Runs -12: [ OK ] MpiSelfTest.Runs (0 ms) -12: [----------] 1 test from MpiSelfTest (0 ms total) +12: [ OK ] MpiSelfTest.Runs (1 ms) +12: [----------] 1 test from MpiSelfTest (1 ms total) 12: 12: [----------] Global test environment tear-down -12: [==========] 1 test from 1 test suite ran. (0 ms total) +12: [==========] 1 test from 1 test suite ran. (1 ms total) 12: [ PASSED ] 1 test. -12/92 Test #12: TestUtilsMpiUnitTests ..................... Passed 0.01 sec +12/92 Test #12: TestUtilsMpiUnitTests ..................... Passed 0.02 sec test 13 Start 13: UtilityUnitTests @@ -115000,12 +115092,12 @@ 13: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest (0 ms total) 13: 13: [----------] Global test environment tear-down -13: [==========] 420 tests from 65 test suites ran. (9 ms total) +13: [==========] 420 tests from 65 test suites ran. (8 ms total) 13: [ PASSED ] 420 tests. 13: 13: YOU HAVE 1 DISABLED TEST 13: -13/92 Test #13: UtilityUnitTests .......................... Passed 0.03 sec +13/92 Test #13: UtilityUnitTests .......................... Passed 0.04 sec test 14 Start 14: UtilityMpiUnitTests @@ -115016,15 +115108,15 @@ 14: [----------] Global test environment set-up. 14: [----------] 2 tests from PhysicalNodeCommunicatorTest 14: [ RUN ] PhysicalNodeCommunicatorTest.CanConstruct -14: [ OK ] PhysicalNodeCommunicatorTest.CanConstruct (0 ms) +14: [ OK ] PhysicalNodeCommunicatorTest.CanConstruct (1 ms) 14: [ RUN ] PhysicalNodeCommunicatorTest.CanCallBarrier 14: [ OK ] PhysicalNodeCommunicatorTest.CanCallBarrier (0 ms) -14: [----------] 2 tests from PhysicalNodeCommunicatorTest (0 ms total) +14: [----------] 2 tests from PhysicalNodeCommunicatorTest (2 ms total) 14: 14: [----------] Global test environment tear-down -14: [==========] 2 tests from 1 test suite ran. (0 ms total) +14: [==========] 2 tests from 1 test suite ran. (2 ms total) 14: [ PASSED ] 2 tests. -14/92 Test #14: UtilityMpiUnitTests ....................... Passed 0.01 sec +14/92 Test #14: UtilityMpiUnitTests ....................... Passed 0.02 sec test 15 Start 15: GmxlibTests @@ -115178,7 +115270,7 @@ 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/70 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/71 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/71 (0 ms) -15: [----------] 72 tests from NBInteraction/NonbondedFepTest (6 ms total) +15: [----------] 72 tests from NBInteraction/NonbondedFepTest (11 ms total) 15: 15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest 15: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/0 @@ -115196,9 +115288,9 @@ 15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest (0 ms total) 15: 15: [----------] Global test environment tear-down -15: [==========] 78 tests from 2 test suites ran. (6 ms total) +15: [==========] 78 tests from 2 test suites ran. (12 ms total) 15: [ PASSED ] 78 tests. -15/92 Test #15: GmxlibTests ............................... Passed 0.02 sec +15/92 Test #15: GmxlibTests ............................... Passed 0.05 sec test 16 Start 16: MdlibUnitTest @@ -115364,9 +115456,9 @@ 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (5 ms) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (9 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (5 ms) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (9 ms) 16: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/0 16: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/0 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/1 @@ -115395,7 +115487,7 @@ 16: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/12 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/13 16: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/13 (0 ms) -16: [----------] 28 tests from WithParameters/ConstraintsTest (15 ms total) +16: [----------] 28 tests from WithParameters/ConstraintsTest (23 ms total) 16: 16: [----------] 11 tests from WithParameters/EnergyOutputTest 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/0 @@ -115403,34 +115495,34 @@ 16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (1 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/1 16: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_1.edr as double precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/1 (0 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/1 (7 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/2 16: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_2.edr as double precision energy file 16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/2 (1 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/3 -16: [ OK ] WithParameters/EnergyOutputTest.CheckOutput/3 (0 ms) +16: [ OK ] WithParameters/EnergyOutputTest.CheckOutput/3 (1 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/4 16: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_4.edr as double precision energy file -16: Reading energy frame 0 time 10.100 Reading energy frame 1 time 27.500 Reading energy frame 2 time 44.900 Reading energy frame 3 time 62.300 Reading energy frame 4 time 79.700 Reading energy frame 5 time 97.100 Reading energy frame 6 time 114.500 Reading energy frame 7 time 131.900 Reading energy frame 8 time 149.300 Reading energy frame 9 time 166.700 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (3 ms) +16: Reading energy frame 0 time 10.100 Reading energy frame 1 time 27.500 Reading energy frame 2 time 44.900 Reading energy frame 3 time 62.300 Reading energy frame 4 time 79.700 Reading energy frame 5 time 97.100 Reading energy frame 6 time 114.500 Reading energy frame 7 time 131.900 Reading energy frame 8 time 149.300 Reading energy frame 9 time 166.700 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (7 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/5 16: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_5.edr as double precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (1 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (3 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/6 16: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_6.edr as double precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/6 (1 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/6 (2 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/7 16: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_7.edr as double precision energy file 16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/7 (1 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/8 16: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_8.edr as double precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/8 (1 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/8 (2 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/9 16: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_9.edr as double precision energy file 16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/9 (1 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/10 16: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_10.edr as double precision energy file 16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/10 (1 ms) -16: [----------] 11 tests from WithParameters/EnergyOutputTest (15 ms total) +16: [----------] 11 tests from WithParameters/EnergyOutputTest (33 ms total) 16: 16: [----------] 24 tests from SimpleTests/CalculateAcceptanceWeightSimple 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/0 @@ -115598,7 +115690,7 @@ 16: [ OK ] WithParameters/LangevinTest.SimpleIntegration/15 (0 ms) 16: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/16 16: [ OK ] WithParameters/LangevinTest.SimpleIntegration/16 (0 ms) -16: [----------] 17 tests from WithParameters/LangevinTest (1 ms total) +16: [----------] 17 tests from WithParameters/LangevinTest (2 ms total) 16: 16: [----------] 16 tests from WithParameters/LeapFrogTest 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/0 @@ -115612,9 +115704,9 @@ 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/4 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/4 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/5 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (0 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (1 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/6 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (2 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (4 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/7 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/7 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/8 @@ -115622,18 +115714,18 @@ 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/9 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/9 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/10 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/10 (0 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/10 (1 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/11 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/11 (0 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/11 (1 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/12 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/12 (0 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/12 (1 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/13 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (0 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (1 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/14 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (0 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (1 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/15 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (0 ms) -16: [----------] 16 tests from WithParameters/LeapFrogTest (12 ms total) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (1 ms) +16: [----------] 16 tests from WithParameters/LeapFrogTest (15 ms total) 16: 16: [----------] 140 tests from Cubic/ParrRahmTest 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__100 @@ -115916,7 +116008,7 @@ 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from Cubic/ParrRahmTest (10 ms total) +16: [----------] 140 tests from Cubic/ParrRahmTest (7 ms total) 16: 16: [----------] 140 tests from Rectilinear/ParrRahmTest 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__100 @@ -116199,7 +116291,7 @@ 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from Rectilinear/ParrRahmTest (10 ms total) +16: [----------] 140 tests from Rectilinear/ParrRahmTest (7 ms total) 16: 16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__100 @@ -116482,7 +116574,7 @@ 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (9 ms total) +16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (7 ms total) 16: 16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__100 @@ -116765,7 +116857,7 @@ 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (10 ms total) +16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (7 ms total) 16: 16: [----------] 140 tests from TruncOct/ParrRahmTest 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__100 @@ -117048,7 +117140,7 @@ 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from TruncOct/ParrRahmTest (10 ms total) +16: [----------] 140 tests from TruncOct/ParrRahmTest (8 ms total) 16: 16: [----------] 140 tests from Other/ParrRahmTest 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__100 @@ -117331,7 +117423,7 @@ 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from Other/ParrRahmTest (10 ms total) +16: [----------] 140 tests from Other/ParrRahmTest (8 ms total) 16: 16: [----------] 13 tests from WithParameters/SettleTest 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/0 @@ -117360,12 +117452,12 @@ 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/11 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/12 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/12 (0 ms) -16: [----------] 13 tests from WithParameters/SettleTest (5 ms total) +16: [----------] 13 tests from WithParameters/SettleTest (6 ms total) 16: 16: [----------] Global test environment tear-down -16: [==========] 1032 tests from 27 test suites ran. (115 ms total) +16: [==========] 1032 tests from 27 test suites ran. (132 ms total) 16: [ PASSED ] 1032 tests. -16/92 Test #16: MdlibUnitTest ............................. Passed 0.22 sec +16/92 Test #16: MdlibUnitTest ............................. Passed 0.32 sec test 17 Start 17: AwhTest @@ -117385,8 +117477,8 @@ 17: 17: [----------] 1 test from BiasTest 17: [ RUN ] BiasTest.DetectsCovering -17: [ OK ] BiasTest.DetectsCovering (0 ms) -17: [----------] 1 test from BiasTest (0 ms total) +17: [ OK ] BiasTest.DetectsCovering (1 ms) +17: [----------] 1 test from BiasTest (1 ms total) 17: 17: [----------] 1 test from biasGridTest 17: [ RUN ] biasGridTest.neighborhood @@ -117395,17 +117487,17 @@ 17: 17: [----------] 2 tests from BiasSharingTest 17: [ RUN ] BiasSharingTest.SharingWorks -17: [ OK ] BiasSharingTest.SharingWorks (0 ms) +17: [ OK ] BiasSharingTest.SharingWorks (2 ms) 17: [ RUN ] BiasSharingTest.SharingScalingByMetricWorks -17: [ OK ] BiasSharingTest.SharingScalingByMetricWorks (2 ms) -17: [----------] 2 tests from BiasSharingTest (3 ms total) +17: [ OK ] BiasSharingTest.SharingScalingByMetricWorks (3 ms) +17: [----------] 2 tests from BiasSharingTest (6 ms total) 17: 17: [----------] 2 tests from BiasFepLambdaStateTest 17: [ RUN ] BiasFepLambdaStateTest.DetectsCovering -17: [ OK ] BiasFepLambdaStateTest.DetectsCovering (2 ms) +17: [ OK ] BiasFepLambdaStateTest.DetectsCovering (3 ms) 17: [ RUN ] BiasFepLambdaStateTest.DetectsLargeNegativeForeignEnergy 17: [ OK ] BiasFepLambdaStateTest.DetectsLargeNegativeForeignEnergy (0 ms) -17: [----------] 2 tests from BiasFepLambdaStateTest (2 ms total) +17: [----------] 2 tests from BiasFepLambdaStateTest (4 ms total) 17: 17: [----------] 8 tests from WithParameters/BiasTest 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/0 @@ -117424,7 +117516,7 @@ 17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/6 (0 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 (0 ms) -17: [----------] 8 tests from WithParameters/BiasTest (3 ms total) +17: [----------] 8 tests from WithParameters/BiasTest (4 ms total) 17: 17: [----------] 2 tests from WithParameters/BiasStateTest 17: [ RUN ] WithParameters/BiasStateTest.InitializesFromFile/0 @@ -117440,14 +117532,14 @@ 17: 17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (4 ms) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (6 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (3 ms) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (6 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (3 ms) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (7 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (3 ms) -17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (16 ms total) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (6 ms) +17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (27 ms total) 17: 17: [----------] 3 tests from WithParameters/FrictionMetricTest 17: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/0 @@ -117455,13 +117547,13 @@ 17: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/1 17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/1 (0 ms) 17: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/2 -17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (12 ms) -17: [----------] 3 tests from WithParameters/FrictionMetricTest (14 ms total) +17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (22 ms) +17: [----------] 3 tests from WithParameters/FrictionMetricTest (25 ms total) 17: 17: [----------] Global test environment tear-down -17: [==========] 27 tests from 10 test suites ran. (42 ms total) +17: [==========] 27 tests from 10 test suites ran. (71 ms total) 17: [ PASSED ] 27 tests. -17/92 Test #17: AwhTest ................................... Passed 0.05 sec +17/92 Test #17: AwhTest ................................... Passed 0.09 sec test 18 Start 18: DensityFittingAppliedForcesUnitTest @@ -117521,7 +117613,7 @@ 18: [----------] Global test environment tear-down 18: [==========] 18 tests from 4 test suites ran. (1 ms total) 18: [ PASSED ] 18 tests. -18/92 Test #18: DensityFittingAppliedForcesUnitTest ....... Passed 0.01 sec +18/92 Test #18: DensityFittingAppliedForcesUnitTest ....... Passed 0.02 sec test 19 Start 19: QMMMAppliedForcesUnitTest @@ -117566,7 +117658,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 19: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) -19: Setting the LD random seed to 2010120087 +19: Setting the LD random seed to -269484053 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: @@ -117579,7 +117671,7 @@ 19: There are: 4 Water residues 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (3 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (7 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.mdp]: @@ -117604,7 +117696,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 19: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) -19: Setting the LD random seed to -373424194 +19: Setting the LD random seed to 1871584760 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: @@ -117617,7 +117709,7 @@ 19: There are: 4 Water residues 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (2 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (3 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.mdp]: @@ -117642,7 +117734,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 19: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) -19: Setting the LD random seed to 1660682171 +19: Setting the LD random seed to -71684225 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: @@ -117655,7 +117747,7 @@ 19: There are: 4 Water residues 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (2 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (7 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.mdp]: @@ -117680,7 +117772,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 19: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) -19: Setting the LD random seed to 2120220639 +19: Setting the LD random seed to -337905281 19: 19: Generated 2145 of the 2145 non-bonded parameter combinations 19: @@ -117702,7 +117794,7 @@ 19: Note that mdrun will redetermine rlist based on the actual pair-list setup 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (8 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (15 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.mdp]: @@ -117738,7 +117830,7 @@ 19: There were 5 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 19: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) -19: Setting the LD random seed to -1076898281 +19: Setting the LD random seed to -27287915 19: 19: Generated 2145 of the 2145 non-bonded parameter combinations 19: @@ -117762,7 +117854,7 @@ 19: Note that mdrun will redetermine rlist based on the actual pair-list setup 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (9 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (16 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.RemovingQMVsites 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.mdp]: @@ -117786,7 +117878,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 19: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) -19: Setting the LD random seed to -303379 +19: Setting the LD random seed to -1661350993 19: 19: Generated 3 of the 6 non-bonded parameter combinations 19: @@ -117800,8 +117892,8 @@ 19: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (3 ms) -19: [----------] 7 tests from QMMMTopologyPreprocessorTest (30 ms total) +19: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (5 ms) +19: [----------] 7 tests from QMMMTopologyPreprocessorTest (56 ms total) 19: 19: [----------] 9 tests from QMMMOptionsTest 19: [ RUN ] QMMMOptionsTest.DefaultParameters @@ -117835,9 +117927,9 @@ 19: [----------] 1 test from QMMMTest (0 ms total) 19: 19: [----------] Global test environment tear-down -19: [==========] 21 tests from 5 test suites ran. (32 ms total) +19: [==========] 21 tests from 5 test suites ran. (57 ms total) 19: [ PASSED ] 21 tests. -19/92 Test #19: QMMMAppliedForcesUnitTest ................. Passed 0.04 sec +19/92 Test #19: QMMMAppliedForcesUnitTest ................. Passed 0.08 sec test 20 Start 20: ColvarsAppliedForcesUnitTest @@ -117884,7 +117976,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) -20: Setting the LD random seed to 1750956271 +20: Setting the LD random seed to -413189921 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -117897,10 +117989,10 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsOptionsTest.InternalsToKvtAndBack (5 ms) +20: [ OK ] ColvarsOptionsTest.InternalsToKvtAndBack (7 ms) 20: [ RUN ] ColvarsOptionsTest.RetrieveEdrFilename 20: [ OK ] ColvarsOptionsTest.RetrieveEdrFilename (0 ms) -20: [----------] 6 tests from ColvarsOptionsTest (5 ms total) +20: [----------] 6 tests from ColvarsOptionsTest (8 ms total) 20: 20: [----------] 4 tests from ColvarsPreProcessorTest 20: [ RUN ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess @@ -117927,7 +118019,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) -20: Setting the LD random seed to -1050689 +20: Setting the LD random seed to -588358657 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -117940,7 +118032,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (3 ms) +20: [ OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (5 ms) 20: [ RUN ] ColvarsPreProcessorTest.CheckValuesFourWaters 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.mdp]: @@ -117965,7 +118057,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) -20: Setting the LD random seed to -172011658 +20: Setting the LD random seed to -537733635 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -117978,7 +118070,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (3 ms) +20: [ OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (6 ms) 20: [ RUN ] ColvarsPreProcessorTest.CheckNestedInputFiles 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.mdp]: @@ -118003,7 +118095,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) -20: Setting the LD random seed to -1009946914 +20: Setting the LD random seed to -304742913 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -118016,7 +118108,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (3 ms) +20: [ OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (7 ms) 20: [ RUN ] ColvarsPreProcessorTest.WrongColvarsInput 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.mdp]: @@ -118041,7 +118133,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) -20: Setting the LD random seed to -1243616394 +20: Setting the LD random seed to -13926675 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -118054,8 +118146,8 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.WrongColvarsInput (3 ms) -20: [----------] 4 tests from ColvarsPreProcessorTest (14 ms total) +20: [ OK ] ColvarsPreProcessorTest.WrongColvarsInput (7 ms) +20: [----------] 4 tests from ColvarsPreProcessorTest (27 ms total) 20: 20: [----------] 5 tests from ColvarsForceProviderTest 20: [ RUN ] ColvarsForceProviderTest.CanConstructOrNot @@ -118084,7 +118176,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) -20: Setting the LD random seed to 2004877310 +20: Setting the LD random seed to -16793739 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -118097,7 +118189,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.SimpleInputs (3 ms) +20: [ OK ] ColvarsForceProviderTest.SimpleInputs (7 ms) 20: [ RUN ] ColvarsForceProviderTest.WrongColvarsInput 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.mdp]: @@ -118122,7 +118214,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) -20: Setting the LD random seed to -19075086 +20: Setting the LD random seed to 2046523391 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -118135,7 +118227,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.WrongColvarsInput (3 ms) +20: [ OK ] ColvarsForceProviderTest.WrongColvarsInput (8 ms) 20: [ RUN ] ColvarsForceProviderTest.CalculateForces4water 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.mdp]: @@ -118160,7 +118252,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) -20: Setting the LD random seed to 1610407886 +20: Setting the LD random seed to -276923497 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -118173,7 +118265,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.CalculateForces4water (5 ms) +20: [ OK ] ColvarsForceProviderTest.CalculateForces4water (41 ms) 20: [ RUN ] ColvarsForceProviderTest.CalculateForcesAlanine 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.mdp]: @@ -118198,7 +118290,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) -20: Setting the LD random seed to -1076633681 +20: Setting the LD random seed to -411101319 20: 20: Generated 2211 of the 2211 non-bonded parameter combinations 20: @@ -118220,13 +118312,13 @@ 20: Note that mdrun will redetermine rlist based on the actual pair-list setup 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (11 ms) -20: [----------] 5 tests from ColvarsForceProviderTest (24 ms total) +20: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (47 ms) +20: [----------] 5 tests from ColvarsForceProviderTest (106 ms total) 20: 20: [----------] Global test environment tear-down -20: [==========] 16 tests from 4 test suites ran. (45 ms total) +20: [==========] 16 tests from 4 test suites ran. (142 ms total) 20: [ PASSED ] 16 tests. -20/92 Test #20: ColvarsAppliedForcesUnitTest .............. Passed 0.06 sec +20/92 Test #20: ColvarsAppliedForcesUnitTest .............. Passed 0.16 sec test 21 Start 21: PlumedAppliedForcesUnitTests @@ -118376,7 +118468,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_spc_and_methane.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 21: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_spc_and_methane.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) -21: Setting the LD random seed to -23069873 +21: Setting the LD random seed to -134255619 21: 21: Generated 10 of the 10 non-bonded parameter combinations 21: @@ -118389,7 +118481,7 @@ 21: There are: 4 Water residues 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to -1791370498 +21: Setting the LD random seed to -34284511 21: 21: Generated 3 of the 3 non-bonded parameter combinations 21: @@ -118409,7 +118501,7 @@ 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to 800550270 +21: Setting the LD random seed to -679936519 21: 21: Generated 1 of the 1 non-bonded parameter combinations 21: @@ -118429,7 +118521,7 @@ 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to 2143076337 +21: Setting the LD random seed to -688259083 21: 21: Generated 1 of the 1 non-bonded parameter combinations 21: @@ -118447,7 +118539,7 @@ 21: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to -33555553 +21: Setting the LD random seed to -8552869 21: 21: Generated 1 of the 1 non-bonded parameter combinations 21: @@ -118459,7 +118551,7 @@ 21: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to 1489492799 +21: Setting the LD random seed to 2071329021 21: 21: Generated 331705 of the 331705 non-bonded parameter combinations 21: @@ -118484,13 +118576,13 @@ 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] PlumedOptionsTest.setTopology (335 ms) -21: [----------] 8 tests from PlumedOptionsTest (336 ms total) +21: [ OK ] PlumedOptionsTest.setTopology (646 ms) +21: [----------] 8 tests from PlumedOptionsTest (647 ms total) 21: 21: [----------] Global test environment tear-down -21: [==========] 8 tests from 1 test suite ran. (336 ms total) +21: [==========] 8 tests from 1 test suite ran. (647 ms total) 21: [ PASSED ] 8 tests. -21/92 Test #21: PlumedAppliedForcesUnitTests .............. Passed 0.35 sec +21/92 Test #21: PlumedAppliedForcesUnitTests .............. Passed 0.67 sec test 22 Start 22: PlumedMDTests @@ -118511,12 +118603,12 @@ 22: [----------] 2 tests from SimplePlumedMD/PlumedRun (0 ms total) 22: 22: [----------] Global test environment tear-down -22: [==========] 2 tests from 1 test suite ran. (19 ms total) +22: [==========] 2 tests from 1 test suite ran. (49 ms total) 22: [ PASSED ] 0 tests. 22: [ SKIPPED ] 2 tests, listed below: 22: [ SKIPPED ] SimplePlumedMD/PlumedRun.PlumedSees/0 22: [ SKIPPED ] SimplePlumedMD/PlumedRun.PlumedDoes/0 -22/92 Test #22: PlumedMDTests ............................. Passed 0.03 sec +22/92 Test #22: PlumedMDTests ............................. Passed 0.07 sec test 23 Start 23: NNPotAppliedForcesUnitTest @@ -118570,7 +118662,7 @@ 23: There were 3 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersFirstInQMRegion_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 23: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersFirstInQMRegion_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) -23: Setting the LD random seed to -17998601 +23: Setting the LD random seed to -588391945 23: 23: Generated 10 of the 10 non-bonded parameter combinations 23: @@ -118583,7 +118675,7 @@ 23: There are: 4 Water residues 23: 23: This run will generate roughly 0 Mb of data -23: [ OK ] NNPotTopologyPreprocessorTest.FourWatersFirstInQMRegion (3 ms) +23: [ OK ] NNPotTopologyPreprocessorTest.FourWatersFirstInQMRegion (6 ms) 23: [ RUN ] NNPotTopologyPreprocessorTest.FourWatersSecondAndFourthInQMRegion 23: 23: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.mdp]: @@ -118608,7 +118700,7 @@ 23: There were 3 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 23: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) -23: Setting the LD random seed to 1423956703 +23: Setting the LD random seed to -352367035 23: 23: Generated 10 of the 10 non-bonded parameter combinations 23: @@ -118646,7 +118738,7 @@ 23: There were 3 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 23: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) -23: Setting the LD random seed to -61948931 +23: Setting the LD random seed to -243908674 23: 23: Generated 2145 of the 2145 non-bonded parameter combinations 23: @@ -118668,7 +118760,7 @@ 23: Note that mdrun will redetermine rlist based on the actual pair-list setup 23: 23: This run will generate roughly 0 Mb of data -23: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsNoConstraints (9 ms) +23: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsNoConstraints (16 ms) 23: [ RUN ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsWithConstraints 23: 23: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.mdp]: @@ -118704,7 +118796,7 @@ 23: There were 5 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 23: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) -23: Setting the LD random seed to -1083295878 +23: Setting the LD random seed to -1422967041 23: 23: Generated 2145 of the 2145 non-bonded parameter combinations 23: @@ -118728,8 +118820,8 @@ 23: Note that mdrun will redetermine rlist based on the actual pair-list setup 23: 23: This run will generate roughly 0 Mb of data -23: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsWithConstraints (9 ms) -23: [----------] 5 tests from NNPotTopologyPreprocessorTest (25 ms total) +23: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsWithConstraints (15 ms) +23: [----------] 5 tests from NNPotTopologyPreprocessorTest (42 ms total) 23: 23: [----------] 1 test from NNPotForceProviderTest 23: [ RUN ] NNPotForceProviderTest.CanConstruct @@ -118737,9 +118829,9 @@ 23: [----------] 1 test from NNPotForceProviderTest (0 ms total) 23: 23: [----------] Global test environment tear-down -23: [==========] 12 tests from 4 test suites ran. (26 ms total) +23: [==========] 12 tests from 4 test suites ran. (43 ms total) 23: [ PASSED ] 12 tests. -23/92 Test #23: NNPotAppliedForcesUnitTest ................ Passed 0.06 sec +23/92 Test #23: NNPotAppliedForcesUnitTest ................ Passed 0.12 sec test 24 Start 24: AppliedForcesUnitTest @@ -118760,7 +118852,7 @@ 24: [----------] Global test environment tear-down 24: [==========] 3 tests from 1 test suite ran. (0 ms total) 24: [ PASSED ] 3 tests. -24/92 Test #24: AppliedForcesUnitTest ..................... Passed 0.01 sec +24/92 Test #24: AppliedForcesUnitTest ..................... Passed 0.02 sec test 25 Start 25: ListedForcesTest @@ -118818,7 +118910,7 @@ 25: [ OK ] Bond/ListedForcesTest.Ifunc/22 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/23 25: [ OK ] Bond/ListedForcesTest.Ifunc/23 (0 ms) -25: [----------] 24 tests from Bond/ListedForcesTest (4 ms total) +25: [----------] 24 tests from Bond/ListedForcesTest (5 ms total) 25: 25: [----------] 33 tests from Angle/ListedForcesTest 25: [ RUN ] Angle/ListedForcesTest.Ifunc/0 @@ -118887,7 +118979,7 @@ 25: [ OK ] Angle/ListedForcesTest.Ifunc/31 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/32 25: [ OK ] Angle/ListedForcesTest.Ifunc/32 (0 ms) -25: [----------] 33 tests from Angle/ListedForcesTest (5 ms total) +25: [----------] 33 tests from Angle/ListedForcesTest (6 ms total) 25: 25: [----------] 18 tests from Dihedral/ListedForcesTest 25: [ RUN ] Dihedral/ListedForcesTest.Ifunc/0 @@ -118926,7 +119018,7 @@ 25: [ OK ] Dihedral/ListedForcesTest.Ifunc/16 (0 ms) 25: [ RUN ] Dihedral/ListedForcesTest.Ifunc/17 25: [ OK ] Dihedral/ListedForcesTest.Ifunc/17 (0 ms) -25: [----------] 18 tests from Dihedral/ListedForcesTest (3 ms total) +25: [----------] 18 tests from Dihedral/ListedForcesTest (4 ms total) 25: 25: [----------] 12 tests from Polarize/ListedForcesTest 25: [ RUN ] Polarize/ListedForcesTest.Ifunc/0 @@ -118992,7 +119084,7 @@ 25: [ OK ] Restraints/ListedForcesTest.Ifunc/16 (0 ms) 25: [ RUN ] Restraints/ListedForcesTest.Ifunc/17 25: [ OK ] Restraints/ListedForcesTest.Ifunc/17 (0 ms) -25: [----------] 18 tests from Restraints/ListedForcesTest (3 ms total) +25: [----------] 18 tests from Restraints/ListedForcesTest (4 ms total) 25: 25: [----------] 3 tests from BondZeroLength/ListedForcesTest 25: [ RUN ] BondZeroLength/ListedForcesTest.Ifunc/0 @@ -119037,7 +119129,7 @@ 25: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/10 (0 ms) 25: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/11 25: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/11 (0 ms) -25: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (2 ms total) +25: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (3 ms total) 25: 25: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest 25: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/0 @@ -119058,12 +119150,12 @@ 25: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/7 (0 ms) 25: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/8 25: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/8 (0 ms) -25: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (0 ms total) +25: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (1 ms total) 25: 25: [----------] Global test environment tear-down -25: [==========] 132 tests from 9 test suites ran. (21 ms total) +25: [==========] 132 tests from 9 test suites ran. (27 ms total) 25: [ PASSED ] 132 tests. -25/92 Test #25: ListedForcesTest .......................... Passed 0.04 sec +25/92 Test #25: ListedForcesTest .......................... Passed 0.07 sec test 26 Start 26: NbnxmTests @@ -119153,29 +119245,29 @@ 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (6 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwCutCombNone (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwForceSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwForceSwitch (5 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwPotSwitch (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test @@ -119345,29 +119437,29 @@ 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (5 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwCutCombNone (5 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (5 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (6 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwForceSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwForceSwitch (5 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (5 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwPotSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwPotSwitch (5 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (6 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel @@ -119393,29 +119485,29 @@ 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (5 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch (5 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (5 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (5 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (6 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (6 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel @@ -119441,29 +119533,29 @@ 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwCutCombNone (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch (5 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwForceSwitch (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwPotSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (5 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test @@ -119633,29 +119725,29 @@ 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwCutCombNone (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwForceSwitch (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwPotSwitch (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (5 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (5 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (5 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel @@ -119681,209 +119773,209 @@ 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (5 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (5 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombGeom (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombGeom (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombLB -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombLB (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombLB (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombLB -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombLB (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombLB (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombNone (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwForceSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwPotSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombLB -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombLB (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombLB (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombLB -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombLB (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombLB (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombNone (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombNone (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwForceSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwPotSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwEwaldCombGeom (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombGeom (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombLB -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombLB (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombLB (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombLB -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombLB (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombLB (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombNone (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwForceSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwForceSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwPotSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombGeom (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombGeom (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombGeom (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombLB -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombLB (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombLB (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombLB -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombLB (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombLB (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombNone (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombNone (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwForceSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwPotSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwPotSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombGeom (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombGeom (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombLB -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombLB (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombLB (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombLB -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombLB (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombLB (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support @@ -120244,10 +120336,10 @@ 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (0 ms) -26: [----------] 360 tests from Combinations/NbnxmKernelTest (407 ms total) +26: [----------] 360 tests from Combinations/NbnxmKernelTest (685 ms total) 26: 26: [----------] Global test environment tear-down -26: [==========] 383 tests from 4 test suites ran. (408 ms total) +26: [==========] 383 tests from 4 test suites ran. (687 ms total) 26: [ PASSED ] 185 tests. 26: [ SKIPPED ] 198 tests, listed below: 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom @@ -120448,7 +120540,7 @@ 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom -26/92 Test #26: NbnxmTests ................................ Passed 0.43 sec +26/92 Test #26: NbnxmTests ................................ Passed 0.78 sec test 27 Start 27: NbnxmGpuTests @@ -120458,7 +120550,7 @@ 27: [==========] Running 0 tests from 0 test suites. 27: [==========] 0 tests from 0 test suites ran. (0 ms total) 27: [ PASSED ] 0 tests. -27/92 Test #27: NbnxmGpuTests ............................. Passed 0.03 sec +27/92 Test #27: NbnxmGpuTests ............................. Passed 0.08 sec test 28 Start 28: CommandLineUnitTests @@ -120473,8 +120565,8 @@ 28: [ RUN ] CommandLineHelpModuleTest.PrintsHelpOnTopic 28: [ OK ] CommandLineHelpModuleTest.PrintsHelpOnTopic (0 ms) 28: [ RUN ] CommandLineHelpModuleTest.ExportsHelp -28: [ OK ] CommandLineHelpModuleTest.ExportsHelp (0 ms) -28: [----------] 3 tests from CommandLineHelpModuleTest (1 ms total) +28: [ OK ] CommandLineHelpModuleTest.ExportsHelp (99 ms) +28: [----------] 3 tests from CommandLineHelpModuleTest (100 ms total) 28: 28: [----------] 7 tests from CommandLineHelpWriterTest 28: [ RUN ] CommandLineHelpWriterTest.HandlesOptionTypes @@ -120604,15 +120696,15 @@ 28: [ RUN ] ParseCommonArgsTest.CompletesExtensionFromExistingFile 28: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFile (0 ms) 28: [ RUN ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName -28: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName (68 ms) +28: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName (55 ms) 28: [ RUN ] ParseCommonArgsTest.CanKeepUnknownArgs 28: [ OK ] ParseCommonArgsTest.CanKeepUnknownArgs (0 ms) -28: [----------] 22 tests from ParseCommonArgsTest (71 ms total) +28: [----------] 22 tests from ParseCommonArgsTest (57 ms total) 28: 28: [----------] Global test environment tear-down -28: [==========] 60 tests from 7 test suites ran. (75 ms total) +28: [==========] 60 tests from 7 test suites ran. (161 ms total) 28: [ PASSED ] 60 tests. -28/92 Test #28: CommandLineUnitTests ...................... Passed 0.09 sec +28/92 Test #28: CommandLineUnitTests ...................... Passed 0.18 sec test 29 Start 29: DomDecTests @@ -120648,7 +120740,7 @@ 29: [----------] Global test environment tear-down 29: [==========] 9 tests from 2 test suites ran. (0 ms total) 29: [ PASSED ] 9 tests. -29/92 Test #29: DomDecTests ............................... Passed 0.01 sec +29/92 Test #29: DomDecTests ............................... Passed 0.02 sec test 30 Start 30: DomDecMpiTests @@ -120659,19 +120751,19 @@ 30: [----------] Global test environment set-up. 30: [----------] 4 tests from HaloExchangeTest 30: [ RUN ] HaloExchangeTest.Coordinates1dHaloWith1Pulse -30: [ OK ] HaloExchangeTest.Coordinates1dHaloWith1Pulse (0 ms) +30: [ OK ] HaloExchangeTest.Coordinates1dHaloWith1Pulse (3 ms) 30: [ RUN ] HaloExchangeTest.Coordinates1dHaloWith2Pulses 30: [ OK ] HaloExchangeTest.Coordinates1dHaloWith2Pulses (0 ms) 30: [ RUN ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim 30: [ OK ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim (0 ms) 30: [ RUN ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 30: [ OK ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 (0 ms) -30: [----------] 4 tests from HaloExchangeTest (1 ms total) +30: [----------] 4 tests from HaloExchangeTest (4 ms total) 30: 30: [----------] Global test environment tear-down -30: [==========] 4 tests from 1 test suite ran. (1 ms total) +30: [==========] 4 tests from 1 test suite ran. (4 ms total) 30: [ PASSED ] 4 tests. -30/92 Test #30: DomDecMpiTests ............................ Passed 0.03 sec +30/92 Test #30: DomDecMpiTests ............................ Passed 0.13 sec test 31 Start 31: EwaldUnitTests @@ -120709,11 +120801,11 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline (0 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread (0 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (0 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spread @@ -120727,9 +120819,9 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline (0 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread (0 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline @@ -120767,7 +120859,7 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spread @@ -120781,9 +120873,9 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (2 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread (2 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (2 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline @@ -120799,7 +120891,7 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline (2 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread (2 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread @@ -120821,7 +120913,7 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_fused spline and spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (0 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spread @@ -120837,9 +120929,9 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread (0 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (0 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spread @@ -120853,7 +120945,7 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline (0 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_fused spline and spread @@ -120891,9 +120983,9 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread (3 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (2 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spread @@ -120907,12 +120999,12 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline (2 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread (2 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms) -31: [----------] 108 tests from Pme_SplineAndSpreadTest (94 ms total) +31: [----------] 108 tests from Pme_SplineAndSpreadTest (113 ms total) 31: 31: [----------] 64 tests from Pme_SolveTest 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -121302,7 +121394,7 @@ 31: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) -31: [----------] 32 tests from PmeDiffEwaldQ_SolveTest (3 ms total) +31: [----------] 32 tests from PmeDiffEwaldQ_SolveTest (5 ms total) 31: 31: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ @@ -121433,7 +121525,7 @@ 31: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 31: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) -31: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (6 ms total) +31: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (9 ms total) 31: 31: [----------] 64 tests from PmeDiffEps_SolveTest 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -121692,7 +121784,7 @@ 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) -31: [----------] 64 tests from PmeDiffEps_SolveTest (10 ms total) +31: [----------] 64 tests from PmeDiffEps_SolveTest (14 ms total) 31: 31: [----------] 72 tests from Pme_GatherTest 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_1_atom @@ -121839,7 +121931,7 @@ 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) -31: [----------] 72 tests from Pme_GatherTest (11 ms total) +31: [----------] 72 tests from Pme_GatherTest (15 ms total) 31: 31: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest 31: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/0 @@ -121849,64 +121941,64 @@ 31: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/2 31: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/2 (0 ms) 31: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 -31: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 (1 ms) +31: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 (4 ms) 31: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/4 31: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/4 (0 ms) -31: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest (2 ms total) +31: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest (5 ms total) 31: 31: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 (2 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 (9 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 (2 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 (10 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 (3 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 (6 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 (2 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 (5 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 (3 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 (6 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 (1 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 (6 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 (3 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 (7 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 (3 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 (6 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 (3 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 (6 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 (3 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 (6 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 (3 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 (6 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (3 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (6 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (5 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (9 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 (3 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 (6 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 (3 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 (6 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 (3 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 (5 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 (3 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 (6 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 (3 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 (5 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 (3 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 (6 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 (3 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 (6 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 (3 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 (6 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 (1 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 (4 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (3 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (6 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (1 ms) -31: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (79 ms total) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (4 ms) +31: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (163 ms total) 31: 31: [----------] Global test environment tear-down -31: [==========] 407 tests from 9 test suites ran. (225 ms total) +31: [==========] 407 tests from 9 test suites ran. (342 ms total) 31: [ PASSED ] 311 tests. 31: [ SKIPPED ] 96 tests, listed below: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -122005,7 +122097,7 @@ 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy -31/92 Test #31: EwaldUnitTests ............................ Passed 0.26 sec +31/92 Test #31: EwaldUnitTests ............................ Passed 0.44 sec test 32 Start 32: FFTUnitTests @@ -122016,15 +122108,15 @@ 32: [----------] Global test environment set-up. 32: [----------] 2 tests from ManyFFTTest 32: [ RUN ] ManyFFTTest.Complex1DLength48Multi5Test -32: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (5 ms) +32: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (7 ms) 32: [ RUN ] ManyFFTTest.Real1DLength48Multi5Test -32: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (11 ms) -32: [----------] 2 tests from ManyFFTTest (17 ms total) +32: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (15 ms) +32: [----------] 2 tests from ManyFFTTest (23 ms total) 32: 32: [----------] 1 test from FFTTest 32: [ RUN ] FFTTest.Real2DLength18_15Test -32: [ OK ] FFTTest.Real2DLength18_15Test (3 ms) -32: [----------] 1 test from FFTTest (3 ms total) +32: [ OK ] FFTTest.Real2DLength18_15Test (4 ms) +32: [----------] 1 test from FFTTest (4 ms total) 32: 32: [----------] 10 tests from 7_8_25_36_60/FFTTest1D 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/0 @@ -122034,9 +122126,9 @@ 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/2 32: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/2 (1 ms) 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/3 -32: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (2 ms) +32: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (3 ms) 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/4 -32: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (1 ms) +32: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (2 ms) 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/0 32: [ OK ] 7_8_25_36_60/FFTTest1D.Real/0 (0 ms) 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/1 @@ -122044,22 +122136,22 @@ 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/2 32: [ OK ] 7_8_25_36_60/FFTTest1D.Real/2 (0 ms) 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/3 -32: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (7 ms) +32: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (9 ms) 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/4 -32: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (9 ms) -32: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (25 ms total) +32: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (12 ms) +32: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (31 ms total) 32: 32: [----------] 2 tests from Works/ParameterizedFFTTest3D 32: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 32: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 (1 ms) 32: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 -32: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 (0 ms) +32: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 (1 ms) 32: [----------] 2 tests from Works/ParameterizedFFTTest3D (2 ms total) 32: 32: [----------] Global test environment tear-down -32: [==========] 15 tests from 4 test suites ran. (49 ms total) +32: [==========] 15 tests from 4 test suites ran. (62 ms total) 32: [ PASSED ] 15 tests. -32/92 Test #32: FFTUnitTests .............................. Passed 0.08 sec +32/92 Test #32: FFTUnitTests .............................. Passed 0.15 sec test 33 Start 33: GpuUtilsUnitTests @@ -122271,7 +122363,7 @@ 33: [----------] Global test environment tear-down 33: [==========] 67 tests from 22 test suites ran. (1 ms total) 33: [ PASSED ] 67 tests. -33/92 Test #33: GpuUtilsUnitTests ......................... Passed 0.03 sec +33/92 Test #33: GpuUtilsUnitTests ......................... Passed 0.25 sec test 34 Start 34: HardwareUnitTests @@ -122282,19 +122374,19 @@ 34: [----------] Global test environment set-up. 34: [----------] 1 test from CpuInfoTest 34: [ RUN ] CpuInfoTest.SupportLevel -34: [ OK ] CpuInfoTest.SupportLevel (1 ms) -34: [----------] 1 test from CpuInfoTest (1 ms total) +34: [ OK ] CpuInfoTest.SupportLevel (13 ms) +34: [----------] 1 test from CpuInfoTest (13 ms total) 34: 34: [----------] 4 tests from HardwareTopologyTest 34: [ RUN ] HardwareTopologyTest.Execute -34: [ OK ] HardwareTopologyTest.Execute (15 ms) +34: [ OK ] HardwareTopologyTest.Execute (26 ms) 34: [ RUN ] HardwareTopologyTest.HwlocExecute -34: [ OK ] HardwareTopologyTest.HwlocExecute (14 ms) +34: [ OK ] HardwareTopologyTest.HwlocExecute (24 ms) 34: [ RUN ] HardwareTopologyTest.ProcessorSelfconsistency -34: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (15 ms) +34: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (19 ms) 34: [ RUN ] HardwareTopologyTest.NumaCacheSelfconsistency -34: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (14 ms) -34: [----------] 4 tests from HardwareTopologyTest (59 ms total) +34: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (19 ms) +34: [----------] 4 tests from HardwareTopologyTest (90 ms total) 34: 34: [----------] 1 test from DevicesManagerTest 34: [ RUN ] DevicesManagerTest.Serialization @@ -122309,7 +122401,7 @@ 34: 34: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest 34: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 -34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (0 ms) +34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (1 ms) 34: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) 34: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/2 @@ -122318,7 +122410,7 @@ 34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) 34: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) -34: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (2 ms total) +34: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (3 ms total) 34: 34: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest 34: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 @@ -122342,8 +122434,8 @@ 34: 34: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest 34: [ RUN ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -34: [ OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (0 ms) -34: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (0 ms total) +34: [ OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) +34: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (1 ms total) 34: 34: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest 34: [ RUN ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 @@ -122352,16 +122444,16 @@ 34: 34: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest 34: [ RUN ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -34: [ OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) -34: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (1 ms total) +34: [ OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (2 ms) +34: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (2 ms total) 34: 34: [----------] Global test environment tear-down -34: [==========] 22 tests from 10 test suites ran. (73 ms total) +34: [==========] 22 tests from 10 test suites ran. (119 ms total) 34: [ PASSED ] 22 tests. 34: 34: YOU HAVE 1 DISABLED TEST 34: -34/92 Test #34: HardwareUnitTests ......................... Passed 0.08 sec +34/92 Test #34: HardwareUnitTests ......................... Passed 0.17 sec test 35 Start 35: MathUnitTests @@ -122479,9 +122571,9 @@ 35: [ RUN ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect 35: [ OK ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect (0 ms) 35: [ RUN ] DensitySimilarityTest.CrossCorrelationIsOne -35: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (17 ms) +35: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (46 ms) 35: [ RUN ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated -35: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (15 ms) +35: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (34 ms) 35: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated 35: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated (1 ms) 35: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect @@ -122490,7 +122582,7 @@ 35: [ OK ] DensitySimilarityTest.NormalizationCorrect (0 ms) 35: [ RUN ] DensitySimilarityTest.NormalizationAllNonPositive 35: [ OK ] DensitySimilarityTest.NormalizationAllNonPositive (0 ms) -35: [----------] 14 tests from DensitySimilarityTest (34 ms total) +35: [----------] 14 tests from DensitySimilarityTest (84 ms total) 35: 35: [----------] 6 tests from StructureSimilarityTest 35: [ RUN ] StructureSimilarityTest.StructureComparedToSelfHasZeroRMSD @@ -122569,7 +122661,7 @@ 35: [ OK ] FunctionTest.ErfAndErfInvAreInversesFloat (0 ms) 35: [ RUN ] FunctionTest.ErfAndErfInvAreInversesDouble 35: [ OK ] FunctionTest.ErfAndErfInvAreInversesDouble (0 ms) -35: [----------] 21 tests from FunctionTest (1 ms total) +35: [----------] 21 tests from FunctionTest (2 ms total) 35: 35: [----------] 2 tests from FunctionTestIntegerTypes/0, where TypeParam = signed char 35: [ RUN ] FunctionTestIntegerTypes/0.IsPowerOfTwo @@ -123150,9 +123242,9 @@ 35: [----------] 41 tests from RVecTest (0 ms total) 35: 35: [----------] Global test environment tear-down -35: [==========] 328 tests from 41 test suites ran. (40 ms total) +35: [==========] 328 tests from 41 test suites ran. (90 ms total) 35: [ PASSED ] 328 tests. -35/92 Test #35: MathUnitTests ............................. Passed 0.06 sec +35/92 Test #35: MathUnitTests ............................. Passed 0.12 sec test 36 Start 36: MdrunUtilityUnitTests @@ -123201,7 +123293,7 @@ 36: NOTE: Affinity setting failed. 36: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithSingleThread (0 ms) 36: [ RUN ] ThreadAffinityTest.PinsMultipleThreadsWithAuto -36: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithAuto (0 ms) +36: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithAuto (1 ms) 36: [ RUN ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced 36: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced (0 ms) 36: [ RUN ] ThreadAffinityTest.PinsWithAutoAndFewerAutoSetThreads @@ -123209,12 +123301,12 @@ 36: [ RUN ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing 36: NOTE: Affinity setting for 1/2 threads failed. 36: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing (0 ms) -36: [----------] 17 tests from ThreadAffinityTest (3 ms total) +36: [----------] 17 tests from ThreadAffinityTest (4 ms total) 36: 36: [----------] Global test environment tear-down -36: [==========] 21 tests from 2 test suites ran. (3 ms total) +36: [==========] 21 tests from 2 test suites ran. (4 ms total) 36: [ PASSED ] 21 tests. -36/92 Test #36: MdrunUtilityUnitTests ..................... Passed 0.01 sec +36/92 Test #36: MdrunUtilityUnitTests ..................... Passed 0.02 sec test 37 Start 37: MdrunUtilityMpiUnitTests @@ -123225,40 +123317,40 @@ 37: [----------] Global test environment set-up. 37: [----------] 6 tests from ThreadAffinityMultiRankTest 37: [ RUN ] ThreadAffinityMultiRankTest.PinsWholeNode -37: [ OK ] ThreadAffinityMultiRankTest.PinsWholeNode (1 ms) +37: [ OK ] ThreadAffinityMultiRankTest.PinsWholeNode (4 ms) 37: [ RUN ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride -37: [ OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (1 ms) +37: [ OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (3 ms) 37: [ RUN ] ThreadAffinityMultiRankTest.PinsTwoNodes -37: [ OK ] ThreadAffinityMultiRankTest.PinsTwoNodes (0 ms) +37: [ OK ] ThreadAffinityMultiRankTest.PinsTwoNodes (1 ms) 37: [ RUN ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled 37: [ OK ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled (0 ms) 37: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto -37: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (0 ms) +37: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (1 ms) 37: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce -37: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (0 ms) -37: [----------] 6 tests from ThreadAffinityMultiRankTest (5 ms total) +37: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (1 ms) +37: [----------] 6 tests from ThreadAffinityMultiRankTest (13 ms total) 37: 37: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly -37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly (0 ms) +37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly (1 ms) 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly -37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly (0 ms) +37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly (1 ms) 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain -37: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain (0 ms) +37: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain (1 ms) 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly -37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly (0 ms) +37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly (1 ms) 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly -37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly (0 ms) +37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly (1 ms) 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly -37: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly (0 ms) +37: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly (1 ms) 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly -37: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly (0 ms) -37: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (5 ms total) +37: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly (1 ms) +37: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (9 ms total) 37: 37: [----------] Global test environment tear-down -37: [==========] 13 tests from 2 test suites ran. (11 ms total) +37: [==========] 13 tests from 2 test suites ran. (22 ms total) 37: [ PASSED ] 13 tests. -37/92 Test #37: MdrunUtilityMpiUnitTests .................. Passed 0.02 sec +37/92 Test #37: MdrunUtilityMpiUnitTests .................. Passed 0.07 sec test 38 Start 38: MDSpanTests @@ -123355,7 +123447,7 @@ 38: [----------] Global test environment tear-down 38: [==========] 32 tests from 7 test suites ran. (0 ms total) 38: [ PASSED ] 32 tests. -38/92 Test #38: MDSpanTests ............................... Passed 0.01 sec +38/92 Test #38: MDSpanTests ............................... Passed 0.02 sec test 39 Start 39: MdtypesUnitTest @@ -123388,10 +123480,10 @@ 39: 39: [----------] 2 tests from CheckpointDataTest 39: [ RUN ] CheckpointDataTest.SingleDataTest -39: [ OK ] CheckpointDataTest.SingleDataTest (133 ms) +39: [ OK ] CheckpointDataTest.SingleDataTest (11 ms) 39: [ RUN ] CheckpointDataTest.MultiDataTest -39: [ OK ] CheckpointDataTest.MultiDataTest (46 ms) -39: [----------] 2 tests from CheckpointDataTest (180 ms total) +39: [ OK ] CheckpointDataTest.MultiDataTest (410 ms) +39: [----------] 2 tests from CheckpointDataTest (421 ms total) 39: 39: [----------] 7 tests from ForceBuffers 39: [ RUN ] ForceBuffers.ConstructsUnpinned @@ -123580,9 +123672,9 @@ 39: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest (0 ms total) 39: 39: [----------] Global test environment tear-down -39: [==========] 97 tests from 7 test suites ran. (182 ms total) +39: [==========] 97 tests from 7 test suites ran. (424 ms total) 39: [ PASSED ] 97 tests. -39/92 Test #39: MdtypesUnitTest ........................... Passed 0.19 sec +39/92 Test #39: MdtypesUnitTest ........................... Passed 0.46 sec test 40 Start 40: OnlineHelpUnitTests @@ -123648,9 +123740,9 @@ 40: [----------] 11 tests from HelpWriterContextTest (1 ms total) 40: 40: [----------] Global test environment tear-down -40: [==========] 22 tests from 4 test suites ran. (2 ms total) +40: [==========] 22 tests from 4 test suites ran. (3 ms total) 40: [ PASSED ] 22 tests. -40/92 Test #40: OnlineHelpUnitTests ....................... Passed 0.01 sec +40/92 Test #40: OnlineHelpUnitTests ....................... Passed 0.03 sec test 41 Start 41: OptionsUnitTests @@ -123940,7 +124032,7 @@ 41: [----------] Global test environment tear-down 41: [==========] 112 tests from 18 test suites ran. (4 ms total) 41: [ PASSED ] 112 tests. -41/92 Test #41: OptionsUnitTests .......................... Passed 0.02 sec +41/92 Test #41: OptionsUnitTests .......................... Passed 0.03 sec test 42 Start 42: PbcutilUnitTest @@ -124036,10 +124128,10 @@ 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/25 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 (0 ms) -42: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (6 ms total) +42: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (5 ms total) 42: 42: [----------] Global test environment tear-down -42: [==========] 37 tests from 5 test suites ran. (6 ms total) +42: [==========] 37 tests from 5 test suites ran. (5 ms total) 42: [ PASSED ] 37 tests. 42/92 Test #42: PbcutilUnitTest ........................... Passed 0.02 sec test 43 @@ -124171,7 +124263,7 @@ 43: [----------] Global test environment tear-down 43: [==========] 44 tests from 10 test suites ran. (2 ms total) 43: [ PASSED ] 44 tests. -43/92 Test #43: RandomUnitTests ........................... Passed 0.01 sec +43/92 Test #43: RandomUnitTests ........................... Passed 0.02 sec test 44 Start 44: RestraintTests @@ -124188,7 +124280,7 @@ 44: [----------] Global test environment tear-down 44: [==========] 1 test from 1 test suite ran. (0 ms total) 44: [ PASSED ] 1 test. -44/92 Test #44: RestraintTests ............................ Passed 0.01 sec +44/92 Test #44: RestraintTests ............................ Passed 0.02 sec test 45 Start 45: TableUnitTests @@ -124199,54 +124291,54 @@ 45: [----------] Global test environment set-up. 45: [----------] 10 tests from SplineTableTest/0, where TypeParam = gmx::QuadraticSplineTable 45: [ RUN ] SplineTableTest/0.HandlesIncorrectInput -45: [ OK ] SplineTableTest/0.HandlesIncorrectInput (0 ms) +45: [ OK ] SplineTableTest/0.HandlesIncorrectInput (1 ms) 45: [ RUN ] SplineTableTest/0.Sinc 45: [ OK ] SplineTableTest/0.Sinc (0 ms) 45: [ RUN ] SplineTableTest/0.LJ12 -45: [ OK ] SplineTableTest/0.LJ12 (8 ms) +45: [ OK ] SplineTableTest/0.LJ12 (17 ms) 45: [ RUN ] SplineTableTest/0.PmeCorrection -45: [ OK ] SplineTableTest/0.PmeCorrection (0 ms) +45: [ OK ] SplineTableTest/0.PmeCorrection (1 ms) 45: [ RUN ] SplineTableTest/0.HandlesIncorrectNumericalInput 45: [ OK ] SplineTableTest/0.HandlesIncorrectNumericalInput (0 ms) 45: [ RUN ] SplineTableTest/0.NumericalInputPmeCorr 45: [ OK ] SplineTableTest/0.NumericalInputPmeCorr (0 ms) 45: [ RUN ] SplineTableTest/0.TwoFunctions -45: [ OK ] SplineTableTest/0.TwoFunctions (13 ms) +45: [ OK ] SplineTableTest/0.TwoFunctions (30 ms) 45: [ RUN ] SplineTableTest/0.ThreeFunctions -45: [ OK ] SplineTableTest/0.ThreeFunctions (14 ms) +45: [ OK ] SplineTableTest/0.ThreeFunctions (34 ms) 45: [ RUN ] SplineTableTest/0.Simd -45: [ OK ] SplineTableTest/0.Simd (2 ms) +45: [ OK ] SplineTableTest/0.Simd (7 ms) 45: [ RUN ] SplineTableTest/0.SimdTwoFunctions -45: [ OK ] SplineTableTest/0.SimdTwoFunctions (13 ms) -45: [----------] 10 tests from SplineTableTest/0 (56 ms total) +45: [ OK ] SplineTableTest/0.SimdTwoFunctions (30 ms) +45: [----------] 10 tests from SplineTableTest/0 (123 ms total) 45: 45: [----------] 10 tests from SplineTableTest/1, where TypeParam = gmx::CubicSplineTable 45: [ RUN ] SplineTableTest/1.HandlesIncorrectInput -45: [ OK ] SplineTableTest/1.HandlesIncorrectInput (0 ms) +45: [ OK ] SplineTableTest/1.HandlesIncorrectInput (1 ms) 45: [ RUN ] SplineTableTest/1.Sinc -45: [ OK ] SplineTableTest/1.Sinc (0 ms) +45: [ OK ] SplineTableTest/1.Sinc (1 ms) 45: [ RUN ] SplineTableTest/1.LJ12 -45: [ OK ] SplineTableTest/1.LJ12 (20 ms) +45: [ OK ] SplineTableTest/1.LJ12 (40 ms) 45: [ RUN ] SplineTableTest/1.PmeCorrection -45: [ OK ] SplineTableTest/1.PmeCorrection (0 ms) +45: [ OK ] SplineTableTest/1.PmeCorrection (1 ms) 45: [ RUN ] SplineTableTest/1.HandlesIncorrectNumericalInput 45: [ OK ] SplineTableTest/1.HandlesIncorrectNumericalInput (0 ms) 45: [ RUN ] SplineTableTest/1.NumericalInputPmeCorr 45: [ OK ] SplineTableTest/1.NumericalInputPmeCorr (0 ms) 45: [ RUN ] SplineTableTest/1.TwoFunctions -45: [ OK ] SplineTableTest/1.TwoFunctions (35 ms) +45: [ OK ] SplineTableTest/1.TwoFunctions (87 ms) 45: [ RUN ] SplineTableTest/1.ThreeFunctions -45: [ OK ] SplineTableTest/1.ThreeFunctions (37 ms) +45: [ OK ] SplineTableTest/1.ThreeFunctions (88 ms) 45: [ RUN ] SplineTableTest/1.Simd -45: [ OK ] SplineTableTest/1.Simd (8 ms) +45: [ OK ] SplineTableTest/1.Simd (16 ms) 45: [ RUN ] SplineTableTest/1.SimdTwoFunctions -45: [ OK ] SplineTableTest/1.SimdTwoFunctions (29 ms) -45: [----------] 10 tests from SplineTableTest/1 (134 ms total) +45: [ OK ] SplineTableTest/1.SimdTwoFunctions (79 ms) +45: [----------] 10 tests from SplineTableTest/1 (317 ms total) 45: 45: [----------] Global test environment tear-down -45: [==========] 20 tests from 2 test suites ran. (190 ms total) +45: [==========] 20 tests from 2 test suites ran. (440 ms total) 45: [ PASSED ] 20 tests. -45/92 Test #45: TableUnitTests ............................ Passed 0.20 sec +45/92 Test #45: TableUnitTests ............................ Passed 0.46 sec test 46 Start 46: TaskAssignmentUnitTests @@ -124270,7 +124362,7 @@ 46: [----------] Global test environment tear-down 46: [==========] 3 tests from 2 test suites ran. (0 ms total) 46: [ PASSED ] 3 tests. -46/92 Test #46: TaskAssignmentUnitTests ................... Passed 0.01 sec +46/92 Test #46: TaskAssignmentUnitTests ................... Passed 0.09 sec test 47 Start 47: GmxTimingTests @@ -124297,7 +124389,7 @@ 47: [----------] Global test environment tear-down 47: [==========] 6 tests from 1 test suite ran. (1 ms total) 47: [ PASSED ] 6 tests. -47/92 Test #47: GmxTimingTests ............................ Passed 0.01 sec +47/92 Test #47: GmxTimingTests ............................ Passed 0.02 sec test 48 Start 48: TopologyTest @@ -124351,7 +124443,7 @@ 48: be removed in a future GROMACS version. Please, consider 48: using another file format for your input. 48: -48: [ OK ] IndexTest.AnalyseWorksDefaultGroups (2 ms) +48: [ OK ] IndexTest.AnalyseWorksDefaultGroups (4 ms) 48: [ RUN ] IndexTest.WriteIndexWorks 48: 48: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -124363,7 +124455,7 @@ 48: be removed in a future GROMACS version. Please, consider 48: using another file format for your input. 48: -48: [ OK ] IndexTest.WriteIndexWorks (1 ms) +48: [ OK ] IndexTest.WriteIndexWorks (3 ms) 48: [ RUN ] IndexTest.WriteAndReadIndexWorks 48: 48: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -124375,8 +124467,8 @@ 48: be removed in a future GROMACS version. Please, consider 48: using another file format for your input. 48: -48: [ OK ] IndexTest.WriteAndReadIndexWorks (1 ms) -48: [----------] 3 tests from IndexTest (6 ms total) +48: [ OK ] IndexTest.WriteAndReadIndexWorks (3 ms) +48: [----------] 3 tests from IndexTest (10 ms total) 48: 48: [----------] 4 tests from MtopTest 48: [ RUN ] MtopTest.RangeBasedLoop @@ -124406,13 +124498,13 @@ 48: [ RUN ] StringTableTest.ThrowsOutOfRange 48: [ OK ] StringTableTest.ThrowsOutOfRange (0 ms) 48: [ RUN ] StringTableTest.StringCompareIsCorrect -48: [ OK ] StringTableTest.StringCompareIsCorrect (0 ms) +48: [ OK ] StringTableTest.StringCompareIsCorrect (1 ms) 48: [ RUN ] StringTableTest.AddTwoDistinctEntries 48: [ OK ] StringTableTest.AddTwoDistinctEntries (0 ms) 48: [ RUN ] StringTableTest.TryToAddDuplicates 48: [ OK ] StringTableTest.TryToAddDuplicates (0 ms) 48: [ RUN ] StringTableTest.AddLargeNumberOfEntries -48: [ OK ] StringTableTest.AddLargeNumberOfEntries (0 ms) +48: [ OK ] StringTableTest.AddLargeNumberOfEntries (1 ms) 48: [ RUN ] StringTableTest.NoDuplicatesInLargeTable 48: [ OK ] StringTableTest.NoDuplicatesInLargeTable (0 ms) 48: [ RUN ] StringTableTest.CanWriteToBuffer @@ -124423,7 +124515,7 @@ 48: [ OK ] StringTableTest.RoundtripWithCorrectStringIndices (0 ms) 48: [ RUN ] StringTableTest.CanCopyToLegacyTable 48: [ OK ] StringTableTest.CanCopyToLegacyTable (0 ms) -48: [----------] 13 tests from StringTableTest (2 ms total) +48: [----------] 13 tests from StringTableTest (3 ms total) 48: 48: [----------] 6 tests from LegacySymtabTest 48: [ RUN ] LegacySymtabTest.EmptyOnOpen @@ -124670,15 +124762,15 @@ 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/52 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 (0 ms) -48: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (9 ms total) +48: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (16 ms total) 48: 48: [----------] Global test environment tear-down -48: [==========] 153 tests from 10 test suites ran. (19 ms total) +48: [==========] 153 tests from 10 test suites ran. (31 ms total) 48: [ PASSED ] 153 tests. 48: 48: YOU HAVE 1 DISABLED TEST 48: -48/92 Test #48: TopologyTest .............................. Passed 0.03 sec +48/92 Test #48: TopologyTest .............................. Passed 0.08 sec test 49 Start 49: PullTest @@ -124713,7 +124805,7 @@ 49: [----------] Global test environment tear-down 49: [==========] 10 tests from 1 test suite ran. (0 ms total) 49: [ PASSED ] 10 tests. -49/92 Test #49: PullTest .................................. Passed 0.01 sec +49/92 Test #49: PullTest .................................. Passed 0.14 sec test 50 Start 50: SimdUnitTests @@ -125100,27 +125192,27 @@ 50: [ RUN ] SimdMathTest.invsqrtPair 50: [ OK ] SimdMathTest.invsqrtPair (0 ms) 50: [ RUN ] SimdMathTest.sqrt -50: [ OK ] SimdMathTest.sqrt (0 ms) +50: [ OK ] SimdMathTest.sqrt (1 ms) 50: [ RUN ] SimdMathTest.sqrtUnsafe 50: [ OK ] SimdMathTest.sqrtUnsafe (0 ms) 50: [ RUN ] SimdMathTest.inv -50: [ OK ] SimdMathTest.inv (0 ms) +50: [ OK ] SimdMathTest.inv (1 ms) 50: [ RUN ] SimdMathTest.maskzInv 50: [ OK ] SimdMathTest.maskzInv (0 ms) 50: [ RUN ] SimdMathTest.cbrt -50: [ OK ] SimdMathTest.cbrt (0 ms) +50: [ OK ] SimdMathTest.cbrt (1 ms) 50: [ RUN ] SimdMathTest.invcbrt -50: [ OK ] SimdMathTest.invcbrt (1 ms) +50: [ OK ] SimdMathTest.invcbrt (2 ms) 50: [ RUN ] SimdMathTest.log2 50: [ OK ] SimdMathTest.log2 (0 ms) 50: [ RUN ] SimdMathTest.log 50: [ OK ] SimdMathTest.log (0 ms) 50: [ RUN ] SimdMathTest.exp2 -50: [ OK ] SimdMathTest.exp2 (1 ms) +50: [ OK ] SimdMathTest.exp2 (4 ms) 50: [ RUN ] SimdMathTest.exp2Unsafe 50: [ OK ] SimdMathTest.exp2Unsafe (0 ms) 50: [ RUN ] SimdMathTest.exp -50: [ OK ] SimdMathTest.exp (2 ms) +50: [ OK ] SimdMathTest.exp (4 ms) 50: [ RUN ] SimdMathTest.expUnsafe 50: [ OK ] SimdMathTest.expUnsafe (0 ms) 50: [ RUN ] SimdMathTest.pow @@ -125128,21 +125220,21 @@ 50: [ RUN ] SimdMathTest.powUnsafe 50: [ OK ] SimdMathTest.powUnsafe (0 ms) 50: [ RUN ] SimdMathTest.erf -50: [ OK ] SimdMathTest.erf (0 ms) +50: [ OK ] SimdMathTest.erf (1 ms) 50: [ RUN ] SimdMathTest.erfc -50: [ OK ] SimdMathTest.erfc (0 ms) +50: [ OK ] SimdMathTest.erfc (1 ms) 50: [ RUN ] SimdMathTest.sin -50: [ OK ] SimdMathTest.sin (0 ms) +50: [ OK ] SimdMathTest.sin (1 ms) 50: [ RUN ] SimdMathTest.cos -50: [ OK ] SimdMathTest.cos (0 ms) +50: [ OK ] SimdMathTest.cos (1 ms) 50: [ RUN ] SimdMathTest.tan -50: [ OK ] SimdMathTest.tan (1 ms) +50: [ OK ] SimdMathTest.tan (2 ms) 50: [ RUN ] SimdMathTest.asin 50: [ OK ] SimdMathTest.asin (0 ms) 50: [ RUN ] SimdMathTest.acos -50: [ OK ] SimdMathTest.acos (0 ms) +50: [ OK ] SimdMathTest.acos (1 ms) 50: [ RUN ] SimdMathTest.atan -50: [ OK ] SimdMathTest.atan (0 ms) +50: [ OK ] SimdMathTest.atan (1 ms) 50: [ RUN ] SimdMathTest.atan2 50: [ OK ] SimdMathTest.atan2 (0 ms) 50: [ RUN ] SimdMathTest.pmeForceCorrection @@ -125168,11 +125260,11 @@ 50: [ RUN ] SimdMathTest.logSingleAccuracy 50: [ OK ] SimdMathTest.logSingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.exp2SingleAccuracy -50: [ OK ] SimdMathTest.exp2SingleAccuracy (1 ms) +50: [ OK ] SimdMathTest.exp2SingleAccuracy (3 ms) 50: [ RUN ] SimdMathTest.exp2SingleAccuracyUnsafe 50: [ OK ] SimdMathTest.exp2SingleAccuracyUnsafe (0 ms) 50: [ RUN ] SimdMathTest.expSingleAccuracy -50: [ OK ] SimdMathTest.expSingleAccuracy (1 ms) +50: [ OK ] SimdMathTest.expSingleAccuracy (4 ms) 50: [ RUN ] SimdMathTest.expSingleAccuracyUnsafe 50: [ OK ] SimdMathTest.expSingleAccuracyUnsafe (0 ms) 50: [ RUN ] SimdMathTest.powSingleAccuracy @@ -125180,28 +125272,28 @@ 50: [ RUN ] SimdMathTest.powSingleAccuracyUnsafe 50: [ OK ] SimdMathTest.powSingleAccuracyUnsafe (0 ms) 50: [ RUN ] SimdMathTest.erfSingleAccuracy -50: [ OK ] SimdMathTest.erfSingleAccuracy (0 ms) +50: [ OK ] SimdMathTest.erfSingleAccuracy (1 ms) 50: [ RUN ] SimdMathTest.erfcSingleAccuracy -50: [ OK ] SimdMathTest.erfcSingleAccuracy (0 ms) +50: [ OK ] SimdMathTest.erfcSingleAccuracy (1 ms) 50: [ RUN ] SimdMathTest.sinSingleAccuracy -50: [ OK ] SimdMathTest.sinSingleAccuracy (0 ms) +50: [ OK ] SimdMathTest.sinSingleAccuracy (1 ms) 50: [ RUN ] SimdMathTest.cosSingleAccuracy -50: [ OK ] SimdMathTest.cosSingleAccuracy (0 ms) +50: [ OK ] SimdMathTest.cosSingleAccuracy (1 ms) 50: [ RUN ] SimdMathTest.tanSingleAccuracy -50: [ OK ] SimdMathTest.tanSingleAccuracy (0 ms) +50: [ OK ] SimdMathTest.tanSingleAccuracy (1 ms) 50: [ RUN ] SimdMathTest.asinSingleAccuracy 50: [ OK ] SimdMathTest.asinSingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.acosSingleAccuracy -50: [ OK ] SimdMathTest.acosSingleAccuracy (0 ms) +50: [ OK ] SimdMathTest.acosSingleAccuracy (1 ms) 50: [ RUN ] SimdMathTest.atanSingleAccuracy -50: [ OK ] SimdMathTest.atanSingleAccuracy (0 ms) +50: [ OK ] SimdMathTest.atanSingleAccuracy (1 ms) 50: [ RUN ] SimdMathTest.atan2SingleAccuracy 50: [ OK ] SimdMathTest.atan2SingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.pmeForceCorrectionSingleAccuracy 50: [ OK ] SimdMathTest.pmeForceCorrectionSingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.pmePotentialCorrectionSingleAccuracy 50: [ OK ] SimdMathTest.pmePotentialCorrectionSingleAccuracy (0 ms) -50: [----------] 56 tests from SimdMathTest (33 ms total) +50: [----------] 56 tests from SimdMathTest (64 ms total) 50: 50: [----------] 1 test from EmptyArrayRefTest 50: [ RUN ] EmptyArrayRefTest.IsEmpty @@ -125274,9 +125366,9 @@ 50: [----------] 3 tests from SimdVectorOperationsTest (0 ms total) 50: 50: [----------] Global test environment tear-down -50: [==========] 247 tests from 19 test suites ran. (34 ms total) +50: [==========] 247 tests from 19 test suites ran. (65 ms total) 50: [ PASSED ] 247 tests. -50/92 Test #50: SimdUnitTests ............................. Passed 0.05 sec +50/92 Test #50: SimdUnitTests ............................. Passed 0.09 sec test 51 Start 51: CompatibilityHelpersTests @@ -125324,7 +125416,7 @@ 51: [----------] Global test environment tear-down 51: [==========] 9 tests from 6 test suites ran. (0 ms total) 51: [ PASSED ] 9 tests. -51/92 Test #51: CompatibilityHelpersTests ................. Passed 0.01 sec +51/92 Test #51: CompatibilityHelpersTests ................. Passed 0.04 sec test 52 Start 52: GmxAnaTest @@ -125365,7 +125457,7 @@ 52: Now printing out rotamer occupancies... 52: Now calculating Chi product trajectories... 52: Printing chiproductLYS1.xvg and histo-chiprodLYS1.xvg Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg Printing chiproductGLU7.xvg and histo-chiprodGLU7.xvg Printing chiproductLEU8.xvg and histo-chiprodLEU8.xvg -52: [ OK ] GmxChiTest.gmxchiWorksWithAll (423 ms) +52: [ OK ] GmxChiTest.gmxchiWorksWithAll (1580 ms) 52: [ RUN ] GmxChiTest.gmxchiWorksWithr0AndrN 52: Analyzing from residue 2 to residue 6 52: 5 residues with dihedrals found @@ -125380,8 +125472,8 @@ 52: Now printing out rotamer occupancies... 52: Now calculating Chi product trajectories... 52: Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg -52: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (194 ms) -52: [----------] 2 tests from GmxChiTest (684 ms total) +52: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (600 ms) +52: [----------] 2 tests from GmxChiTest (2317 ms total) 52: 52: [----------] 10 tests from MindistTest 52: [ RUN ] MindistTest.mindistWorksWithSingleAtoms @@ -125395,7 +125487,7 @@ 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 0: 'atom1' 52: Selected 1: 'atom2' -52: [ OK ] MindistTest.mindistWorksWithSingleAtoms (3 ms) +52: [ OK ] MindistTest.mindistWorksWithSingleAtoms (13 ms) 52: [ RUN ] MindistTest.mindistWorksWithMultipleAtoms 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements @@ -125431,7 +125523,7 @@ 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 0: 'atom1' 52: Selected 1: 'atom2' -52: [ OK ] MindistTest.mindistPicksUpContacts (0 ms) +52: [ OK ] MindistTest.mindistPicksUpContacts (104 ms) 52: [ RUN ] MindistTest.ngWorks 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements @@ -125444,7 +125536,7 @@ 52: Selected 0: 'atom1' 52: Selected 1: 'atom2' 52: Selected 2: 'atom3' -52: [ OK ] MindistTest.ngWorks (0 ms) +52: [ OK ] MindistTest.ngWorks (1 ms) 52: [ RUN ] MindistTest.groupWorks 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements @@ -125456,7 +125548,7 @@ 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 3: 'atoms12' 52: Selected 2: 'atom3' -52: [ OK ] MindistTest.groupWorks (1 ms) +52: [ OK ] MindistTest.groupWorks (240 ms) 52: [ RUN ] MindistTest.maxDistWorks 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements @@ -125468,7 +125560,7 @@ 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 2: 'atom3' 52: Selected 3: 'atoms12' -52: [ OK ] MindistTest.maxDistWorks (0 ms) +52: [ OK ] MindistTest.maxDistWorks (1 ms) 52: [ RUN ] MindistTest.noPbcWorks 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements @@ -125492,7 +125584,7 @@ 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 3: 'atoms12' 52: Selected 2: 'atom3' -52: [ OK ] MindistTest.resPerTimeWorks (1 ms) +52: [ OK ] MindistTest.resPerTimeWorks (50 ms) 52: [ RUN ] MindistTest.matrixWorks 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements @@ -125504,8 +125596,8 @@ 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 5: 'atoms123' 52: Special case: making distance matrix between all atoms in group atoms123 -52: [ OK ] MindistTest.matrixWorks (0 ms) -52: [----------] 10 tests from MindistTest (11 ms total) +52: [ OK ] MindistTest.matrixWorks (1 ms) +52: [----------] 10 tests from MindistTest (415 ms total) 52: 52: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 @@ -125515,14 +125607,14 @@ 52: Select a group: trr version: GMX_trn_file (single precision) 52: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 (0 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 (1 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements 52: Group 2 ( SOL) has 6 elements 52: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 (0 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 (1 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -125530,7 +125622,7 @@ 52: Select a group: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. 52: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 (0 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 (200 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/3 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -125545,14 +125637,14 @@ 52: Group 2 ( SOL) has 6 elements 52: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/4 (0 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/4 (1 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/5 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements 52: Group 2 ( SOL) has 6 elements 52: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/5 (0 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/5 (1 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -125575,7 +125667,7 @@ 52: using another file format for your input. 52: 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 (1 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 (2 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -125598,7 +125690,7 @@ 52: using another file format for your input. 52: 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 (1 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 (176 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -125622,7 +125714,7 @@ 52: using another file format for your input. 52: 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2 (1 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2 (3 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -125646,7 +125738,7 @@ 52: using another file format for your input. 52: 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 (1 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 (2 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -125669,7 +125761,7 @@ 52: using another file format for your input. 52: 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 (1 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 (3 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -125692,13 +125784,13 @@ 52: using another file format for your input. 52: 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 (1 ms) -52: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (14 ms total) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 (2 ms) +52: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (397 ms total) 52: 52: [----------] Global test environment tear-down -52: [==========] 31 tests from 4 test suites ran. (711 ms total) +52: [==========] 31 tests from 4 test suites ran. (3131 ms total) 52: [ PASSED ] 31 tests. -52/92 Test #52: GmxAnaTest ................................ Passed 0.73 sec +52/92 Test #52: GmxAnaTest ................................ Passed 3.16 sec test 53 Start 53: GmxPreprocessTests @@ -125714,7 +125806,7 @@ 53: 53: [----------] 4 tests from GenconfTest 53: [ RUN ] GenconfTest.nbox_Works -53: [ OK ] GenconfTest.nbox_Works (0 ms) +53: [ OK ] GenconfTest.nbox_Works (1 ms) 53: [ RUN ] GenconfTest.nbox_norenumber_Works 53: [ OK ] GenconfTest.nbox_norenumber_Works (0 ms) 53: [ RUN ] GenconfTest.nbox_dist_Works @@ -125733,7 +125825,7 @@ 53: center of geometry: 1.733667, 1.477000, 0.905167 53: center of geometry: 1.733667, 1.477000, 0.905167 53: [ OK ] GenconfTest.nbox_rot_Works (0 ms) -53: [----------] 4 tests from GenconfTest (2 ms total) +53: [----------] 4 tests from GenconfTest (3 ms total) 53: 53: [----------] 2 tests from GenionTest 53: [ RUN ] GenionTest.HighConcentrationIonPlacement @@ -125783,7 +125875,7 @@ 53: Replacing solvent molecule 155 (atom 465) with CL 53: Replacing solvent molecule 99 (atom 297) with CL 53: -53: Setting the LD random seed to -86115073 +53: Setting the LD random seed to -8994853 53: 53: Generated 331705 of the 331705 non-bonded parameter combinations 53: @@ -125803,7 +125895,7 @@ 53: Will try to add 4 NA ions and 4 CL ions. 53: Select a continuous group of solvent molecules 53: Selected 1: 'Water' -53: [ OK ] GenionTest.HighConcentrationIonPlacement (294 ms) +53: [ OK ] GenionTest.HighConcentrationIonPlacement (771 ms) 53: [ RUN ] GenionTest.NoIonPlacement 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_input.mdp]: @@ -125835,7 +125927,7 @@ 53: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 53: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 53: No ions to add, will just copy input configuration. -53: Setting the LD random seed to 2075656177 +53: Setting the LD random seed to 1277925150 53: 53: Generated 331705 of the 331705 non-bonded parameter combinations 53: @@ -125852,8 +125944,8 @@ 53: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] GenionTest.NoIonPlacement (270 ms) -53: [----------] 2 tests from GenionTest (565 ms total) +53: [ OK ] GenionTest.NoIonPlacement (669 ms) +53: [----------] 2 tests from GenionTest (1441 ms total) 53: 53: [----------] 1 test from GenRestrTest 53: [ RUN ] GenRestrTest.SimpleRestraintsGenerated @@ -125871,8 +125963,8 @@ 53: Group 9 ( SideChain-H) has 35 elements 53: Select a group: Select group to position restrain 53: Selected 3: 'C-alpha' -53: [ OK ] GenRestrTest.SimpleRestraintsGenerated (1 ms) -53: [----------] 1 test from GenRestrTest (1 ms total) +53: [ OK ] GenRestrTest.SimpleRestraintsGenerated (2 ms) +53: [----------] 1 test from GenRestrTest (2 ms total) 53: 53: [----------] 9 tests from PreprocessingAtomTypesTest 53: [ RUN ] PreprocessingAtomTypesTest.EmptyOnCreate @@ -125941,7 +126033,7 @@ 53: 53: There were 2 NOTEs 53: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GromppDirectiveTest_edgeCaseAtomTypeNames_directives.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) -53: Setting the LD random seed to -303040777 +53: Setting the LD random seed to -542272258 53: 53: Generated 10 of the 10 non-bonded parameter combinations 53: @@ -125949,7 +126041,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -184851586 +53: Setting gen_seed to -333447489 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -125965,7 +126057,7 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] GromppDirectiveTest.edgeCaseAtomTypeNames (9 ms) +53: [ OK ] GromppDirectiveTest.edgeCaseAtomTypeNames (167 ms) 53: [ RUN ] GromppDirectiveTest.NoteOnDihedralNotSumToZero 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -125995,7 +126087,7 @@ 53: 53: 53: There were 3 NOTEs -53: Setting the LD random seed to -1420336398 +53: Setting the LD random seed to -1084419 53: 53: Generated 10 of the 10 non-bonded parameter combinations 53: @@ -126003,7 +126095,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -1478512653 +53: Setting gen_seed to -408952841 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -126019,9 +126111,9 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] GromppDirectiveTest.NoteOnDihedralNotSumToZero (2 ms) +53: [ OK ] GromppDirectiveTest.NoteOnDihedralNotSumToZero (161 ms) 53: [ RUN ] GromppDirectiveTest.WarnOnDihedralSumDifferentForFreeEnergy -53: Setting the LD random seed to -269238913 +53: Setting the LD random seed to -1107517463 53: 53: Generated 10 of the 10 non-bonded parameter combinations 53: @@ -126029,7 +126121,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to 1845460799 +53: Setting gen_seed to 771223546 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -126045,8 +126137,8 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] GromppDirectiveTest.WarnOnDihedralSumDifferentForFreeEnergy (7 ms) -53: [----------] 3 tests from GromppDirectiveTest (20 ms total) +53: [ OK ] GromppDirectiveTest.WarnOnDihedralSumDifferentForFreeEnergy (162 ms) +53: [----------] 3 tests from GromppDirectiveTest (490 ms total) 53: 53: [----------] 6 tests from InsertMoleculesTest 53: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration @@ -126115,7 +126207,7 @@ 53: Writing generated configuration to /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoEmptyBox_out.gro 53: 53: Output configuration contains 10 atoms in 10 residues -53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox (0 ms) +53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox (1 ms) 53: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBoxConcentration 53: Initialising inter-atomic distances... 53: @@ -126219,7 +126311,7 @@ 53: Writing generated configuration to /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesWithReplacement_out.gro 53: 53: Output configuration contains 632 atoms in 212 residues -53: [ OK ] InsertMoleculesTest.InsertsMoleculesWithReplacement (3 ms) +53: [ OK ] InsertMoleculesTest.InsertsMoleculesWithReplacement (5 ms) 53: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions 53: Initialising inter-atomic distances... 53: @@ -126256,7 +126348,7 @@ 53: 53: Output configuration contains 6 atoms in 3 residues 53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions (1 ms) -53: [----------] 6 tests from InsertMoleculesTest (8 ms total) +53: [----------] 6 tests from InsertMoleculesTest (12 ms total) 53: 53: [----------] 3 tests from MassRepartitioning 53: [ RUN ] MassRepartitioning.ValidCaseWorks @@ -126289,34 +126381,34 @@ 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.HandlesDifferentKindsOfMdpLines (2 ms) +53: [ OK ] GetIrTest.HandlesDifferentKindsOfMdpLines (3 ms) 53: [ RUN ] GetIrTest.RejectsNonCommentLineWithNoEquals -53: [ OK ] GetIrTest.RejectsNonCommentLineWithNoEquals (4 ms) +53: [ OK ] GetIrTest.RejectsNonCommentLineWithNoEquals (9 ms) 53: [ RUN ] GetIrTest.AcceptsKeyWithoutValue 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsKeyWithoutValue_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsKeyWithoutValue (1 ms) +53: [ OK ] GetIrTest.AcceptsKeyWithoutValue (3 ms) 53: [ RUN ] GetIrTest.RejectsValueWithoutKey -53: [ OK ] GetIrTest.RejectsValueWithoutKey (4 ms) +53: [ OK ] GetIrTest.RejectsValueWithoutKey (10 ms) 53: [ RUN ] GetIrTest.RejectsEmptyKeyAndEmptyValue -53: [ OK ] GetIrTest.RejectsEmptyKeyAndEmptyValue (3 ms) +53: [ OK ] GetIrTest.RejectsEmptyKeyAndEmptyValue (12 ms) 53: [ RUN ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsDefineParametersWithValuesIncludingAssignment_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment (1 ms) +53: [ OK ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment (135 ms) 53: [ RUN ] GetIrTest.AcceptsEmptyLines 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsEmptyLines_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsEmptyLines (1 ms) +53: [ OK ] GetIrTest.AcceptsEmptyLines (3 ms) 53: [ RUN ] GetIrTest.MtsCheckNstcalcenergy 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstcalcenergy_input.mdp]: @@ -126327,7 +126419,7 @@ 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.MtsCheckNstcalcenergy (1 ms) +53: [ OK ] GetIrTest.MtsCheckNstcalcenergy (2 ms) 53: [ RUN ] GetIrTest.MtsCheckNstenergy 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstenergy_input.mdp]: @@ -126342,7 +126434,7 @@ 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.MtsCheckNstenergy (1 ms) +53: [ OK ] GetIrTest.MtsCheckNstenergy (2 ms) 53: [ RUN ] GetIrTest.MtsCheckNstpcouple 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstpcouple_input.mdp, line 7]: @@ -126373,7 +126465,7 @@ 53: compressibility must be > 0 when using pressure coupling Berendsen 53: 53: -53: [ OK ] GetIrTest.MtsCheckNstpcouple (1 ms) +53: [ OK ] GetIrTest.MtsCheckNstpcouple (2 ms) 53: [ RUN ] GetIrTest.MtsCheckNstdhdl 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstdhdl_input.mdp]: @@ -126393,7 +126485,7 @@ 53: Lambda state must be set, either with init-lambda-state or with 53: init-lambda 53: -53: [ OK ] GetIrTest.MtsCheckNstdhdl (1 ms) +53: [ OK ] GetIrTest.MtsCheckNstdhdl (143 ms) 53: [ RUN ] GetIrTest.MtsCheckSDNotSupported 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckSDNotSupported_input.mdp]: @@ -126404,46 +126496,46 @@ 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.MtsCheckSDNotSupported (1 ms) +53: [ OK ] GetIrTest.MtsCheckSDNotSupported (2 ms) 53: [ RUN ] GetIrTest.AcceptsElectricField 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricField_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsElectricField (1 ms) +53: [ OK ] GetIrTest.AcceptsElectricField (109 ms) 53: [ RUN ] GetIrTest.AcceptsElectricFieldPulsed 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricFieldPulsed_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsElectricFieldPulsed (1 ms) +53: [ OK ] GetIrTest.AcceptsElectricFieldPulsed (3 ms) 53: [ RUN ] GetIrTest.AcceptsElectricFieldOscillating 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricFieldOscillating_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsElectricFieldOscillating (1 ms) +53: [ OK ] GetIrTest.AcceptsElectricFieldOscillating (2 ms) 53: [ RUN ] GetIrTest.RejectsDuplicateOldAndNewKeys -53: [ OK ] GetIrTest.RejectsDuplicateOldAndNewKeys (2 ms) +53: [ OK ] GetIrTest.RejectsDuplicateOldAndNewKeys (6 ms) 53: [ RUN ] GetIrTest.AcceptsImplicitSolventNo 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsImplicitSolventNo_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsImplicitSolventNo (1 ms) +53: [ OK ] GetIrTest.AcceptsImplicitSolventNo (2 ms) 53: [ RUN ] GetIrTest.RejectsImplicitSolventYes -53: [ OK ] GetIrTest.RejectsImplicitSolventYes (4 ms) +53: [ OK ] GetIrTest.RejectsImplicitSolventYes (10 ms) 53: [ RUN ] GetIrTest.AcceptsMimic 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsMimic_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsMimic (1 ms) +53: [ OK ] GetIrTest.AcceptsMimic (2 ms) 53: [ RUN ] GetIrTest.AcceptsTransformationCoord 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsTransformationCoord_input.mdp, line 11]: @@ -126457,7 +126549,7 @@ 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsTransformationCoord (1 ms) +53: [ OK ] GetIrTest.AcceptsTransformationCoord (6 ms) 53: [ RUN ] GetIrTest.InvalidTransformationCoordWithConstraint 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidTransformationCoordWithConstraint_input.mdp, line 7]: @@ -126468,7 +126560,7 @@ 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.InvalidTransformationCoordWithConstraint (1 ms) +53: [ OK ] GetIrTest.InvalidTransformationCoordWithConstraint (6 ms) 53: [ RUN ] GetIrTest.InvalidPullCoordWithConstraintInTransformationExpression 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidPullCoordWithConstraintInTransformationExpression_input.mdp, line 10]: @@ -126480,7 +126572,7 @@ 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.InvalidPullCoordWithConstraintInTransformationExpression (1 ms) +53: [ OK ] GetIrTest.InvalidPullCoordWithConstraintInTransformationExpression (2 ms) 53: [ RUN ] GetIrTest.InvalidTransformationCoordDxValue 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidTransformationCoordDxValue_input.mdp, line 7]: @@ -126492,7 +126584,7 @@ 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.InvalidTransformationCoordDxValue (1 ms) +53: [ OK ] GetIrTest.InvalidTransformationCoordDxValue (2 ms) 53: [ RUN ] GetIrTest.MissingTransformationCoordExpression 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MissingTransformationCoordExpression_input.mdp, line 5]: @@ -126504,13 +126596,13 @@ 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.MissingTransformationCoordExpression (1 ms) +53: [ OK ] GetIrTest.MissingTransformationCoordExpression (2 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep -53: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep (1 ms) +53: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep (2 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta -53: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta (1 ms) +53: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta (159 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep -53: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep (1 ms) +53: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep (3 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta 53: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta (1 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch @@ -126563,7 +126655,7 @@ 53: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep (1 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta 53: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta (1 ms) -53: [----------] 35 tests from GetIrTest (65 ms total) +53: [----------] 35 tests from GetIrTest (668 ms total) 53: 53: [----------] 6 tests from SolvateTest 53: [ RUN ] SolvateTest.cs_box_Works @@ -126606,7 +126698,7 @@ 53: Density : 1056.36 (g/l) 53: Number of solvent molecules: 47 53: -53: [ OK ] SolvateTest.cs_box_Works (2 ms) +53: [ OK ] SolvateTest.cs_box_Works (4 ms) 53: [ RUN ] SolvateTest.cs_cp_Works 53: Reading solute configuration 53: Reading solvent configuration @@ -126649,7 +126741,7 @@ 53: Density : 974.777 (g/l) 53: Number of solvent molecules: 886 53: -53: [ OK ] SolvateTest.cs_cp_Works (12 ms) +53: [ OK ] SolvateTest.cs_cp_Works (21 ms) 53: [ RUN ] SolvateTest.cs_cp_p_Works 53: Reading solute configuration 53: Reading solvent configuration @@ -126694,7 +126786,7 @@ 53: 53: Processing topology 53: Adding line for 886 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_cs_cp_p_Works_spc-and-methanol.top) -53: [ OK ] SolvateTest.cs_cp_p_Works (13 ms) +53: [ OK ] SolvateTest.cs_cp_p_Works (154 ms) 53: [ RUN ] SolvateTest.shell_Works 53: Reading solute configuration 53: Reading solvent configuration @@ -126738,7 +126830,7 @@ 53: Density : 279.3 (g/l) 53: Number of solvent molecules: 252 53: -53: [ OK ] SolvateTest.shell_Works (7 ms) +53: [ OK ] SolvateTest.shell_Works (14 ms) 53: [ RUN ] SolvateTest.update_Topology_Works 53: Reading solute configuration 53: Reading solvent configuration @@ -126785,7 +126877,7 @@ 53: Processing topology 53: Adding line for 1876 solvent molecules with resname (HOH) to topology file (/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) 53: Adding line for 2169 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) -53: [ OK ] SolvateTest.update_Topology_Works (50 ms) +53: [ OK ] SolvateTest.update_Topology_Works (453 ms) 53: [ RUN ] SolvateTest.cs_pdb_big_box_Works 53: Reading solvent configuration 53: @@ -126826,8 +126918,8 @@ 53: Density : 826.409 (g/l) 53: Number of solvent molecules: 221 53: -53: [ OK ] SolvateTest.cs_pdb_big_box_Works (5 ms) -53: [----------] 6 tests from SolvateTest (93 ms total) +53: [ OK ] SolvateTest.cs_pdb_big_box_Works (9 ms) +53: [----------] 6 tests from SolvateTest (659 ms total) 53: 53: [----------] 1 test from TopDirTests 53: [ RUN ] TopDirTests.NamesArrayHasCorrectSize @@ -127105,7 +127197,7 @@ 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVtemp_dl (0 ms) -53: [----------] 95 tests from InteractionFunctionKind/ConvertInteractionsTest (1 ms total) +53: [----------] 95 tests from InteractionFunctionKind/ConvertInteractionsTest (2 ms total) 53: 53: [----------] 16 tests from CorrectVelocity/MaxwellTest 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/0 @@ -127140,19 +127232,19 @@ 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/14 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/15 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/15 (0 ms) -53: [----------] 16 tests from CorrectVelocity/MaxwellTest (9 ms total) +53: [----------] 16 tests from CorrectVelocity/MaxwellTest (11 ms total) 53: 53: [----------] 23 tests from CMAPDefinesAndErrors/GromppDirectiveTest 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/0 -53: Setting the LD random seed to 1103034363 +53: Setting the LD random seed to 1606392831 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/0 (5 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/0 (383 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/1 -53: Setting the LD random seed to -6979585 -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/1 (5 ms) +53: Setting the LD random seed to 2146435052 +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/1 (248 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/2 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -127174,7 +127266,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -211699969 +53: Setting the LD random seed to 1878506879 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127182,7 +127274,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -722049 +53: Setting gen_seed to -135923778 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -127198,7 +127290,7 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/2 (3 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/2 (513 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/3 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -127220,7 +127312,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -1080640678 +53: Setting the LD random seed to -134799401 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127228,7 +127320,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -136347689 +53: Setting gen_seed to 669614059 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -127244,7 +127336,7 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/3 (2 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/3 (286 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/4 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -127266,7 +127358,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to 536044516 +53: Setting the LD random seed to 1433898955 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127274,7 +127366,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -1196069 +53: Setting gen_seed to -33555970 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -127290,7 +127382,7 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/4 (2 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/4 (15 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/5 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -127312,7 +127404,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -680405033 +53: Setting the LD random seed to -67248261 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127320,7 +127412,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to 1600126367 +53: Setting gen_seed to -268510914 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -127336,12 +127428,12 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/5 (2 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/5 (342 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/6 -53: Setting the LD random seed to 1404043001 -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/6 (5 ms) +53: Setting the LD random seed to -1075849377 +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/6 (198 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/7 -53: Setting the LD random seed to -34351875 +53: Setting the LD random seed to -318777387 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127349,15 +127441,15 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -100931685 +53: Setting gen_seed to -625017857 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/7 (5 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/7 (321 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/8 -53: Setting the LD random seed to -17044617 -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/8 (5 ms) +53: Setting the LD random seed to -1140867075 +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/8 (353 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/9 -53: Setting the LD random seed to -481427466 +53: Setting the LD random seed to -45154849 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127365,12 +127457,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -69339698 +53: Setting gen_seed to -287850517 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/9 (5 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/9 (298 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/10 -53: Setting the LD random seed to -2622093 +53: Setting the LD random seed to 1609457647 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127378,12 +127470,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -409110789 +53: Setting gen_seed to -33752812 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/10 (5 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/10 (184 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/11 -53: Setting the LD random seed to 96460727 +53: Setting the LD random seed to -11626627 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127391,12 +127483,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -46373 +53: Setting gen_seed to 964686783 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/11 (5 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/11 (141 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/12 -53: Setting the LD random seed to -470819137 +53: Setting the LD random seed to -6559877 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127404,12 +127496,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -67412099 +53: Setting gen_seed to -219939337 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/12 (5 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/12 (170 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/13 -53: Setting the LD random seed to -136315025 +53: Setting the LD random seed to -19933701 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127417,12 +127509,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to 2109702142 +53: Setting gen_seed to -33556577 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/13 (5 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/13 (93 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/14 -53: Setting the LD random seed to -33554599 +53: Setting the LD random seed to 1878751642 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127430,12 +127522,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to 973011733 +53: Setting gen_seed to -268447786 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/14 (5 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/14 (152 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/15 -53: Setting the LD random seed to -1075920913 +53: Setting the LD random seed to -1074174213 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127443,10 +127535,10 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -37826585 +53: Setting gen_seed to 947123647 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/15 (5 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/15 (228 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/16 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -127468,7 +127560,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to 2123825055 +53: Setting the LD random seed to 1800271855 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127476,7 +127568,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -101716034 +53: Setting gen_seed to -4231238 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -127492,7 +127584,7 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/16 (4 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/16 (206 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/17 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -127514,7 +127606,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to 532672479 +53: Setting the LD random seed to 1600093175 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127522,7 +127614,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -604258435 +53: Setting gen_seed to -16795713 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -127538,16 +127630,16 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/17 (2 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/17 (112 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/18 -53: Setting the LD random seed to -202642097 +53: Setting the LD random seed to -1074532449 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/18 (5 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/18 (178 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/19 -53: Setting the LD random seed to -1082327121 +53: Setting the LD random seed to 2130508285 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127555,7 +127647,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -605165569 +53: Setting gen_seed to -537444483 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -127571,14 +127663,14 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/19 (5 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/19 (395 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/20 -53: Setting the LD random seed to 2099974143 +53: Setting the LD random seed to -1073774721 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/20 (4 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/20 (160 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/21 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -127600,7 +127692,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -268804315 +53: Setting the LD random seed to -606257665 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127608,7 +127700,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -67203203 +53: Setting gen_seed to 2122300158 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -127624,18 +127716,18 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/21 (4 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/21 (142 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/22 -53: Setting the LD random seed to -33826081 +53: Setting the LD random seed to -52711809 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/22 (4 ms) -53: [----------] 23 tests from CMAPDefinesAndErrors/GromppDirectiveTest (108 ms total) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/22 (122 ms) +53: [----------] 23 tests from CMAPDefinesAndErrors/GromppDirectiveTest (5252 ms total) 53: 53: [----------] Global test environment tear-down -53: [==========] 215 tests from 15 test suites ran. (877 ms total) +53: [==========] 215 tests from 15 test suites ran. (8545 ms total) 53: [ PASSED ] 175 tests. 53: [ SKIPPED ] 40 tests, listed below: 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/GB_1_2_Pol_ @@ -127678,7 +127770,7 @@ 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVbonded_dl 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVrestraint_dl 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVtemp_dl -53/92 Test #53: GmxPreprocessTests ........................ Passed 0.89 sec +53/92 Test #53: GmxPreprocessTests ........................ Passed 8.57 sec test 54 Start 54: Pdb2gmx1Test @@ -127767,7 +127859,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (311 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -127850,7 +127942,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (18 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (310 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -127929,7 +128021,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (16 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (230 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -128010,7 +128102,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (15 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (166 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -128093,7 +128185,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (46 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (268 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -128176,7 +128268,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (17 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (347 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -128262,7 +128354,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (18 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (291 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -128344,7 +128436,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (18 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (36 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -128428,7 +128520,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (15 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (60 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -128514,7 +128606,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (49 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (111 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -128594,7 +128686,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (15 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (70 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -128677,7 +128769,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (17 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (31 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -128756,7 +128848,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (15 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (39 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -128837,7 +128929,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (14 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (70 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -128920,7 +129012,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (43 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (106 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129003,7 +129095,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (16 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (39 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129089,7 +129181,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (18 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (36 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129171,7 +129263,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (16 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (41 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129255,7 +129347,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (15 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (33 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129341,7 +129433,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (48 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (106 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129421,7 +129513,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (15 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (98 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129504,7 +129596,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (17 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (69 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129583,7 +129675,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (15 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (253 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129664,7 +129756,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (14 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (182 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129747,7 +129839,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (44 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (283 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129830,7 +129922,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (16 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (34 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129916,7 +130008,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (18 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (42 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129998,7 +130090,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (17 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (37 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -130082,7 +130174,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (15 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (39 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -130168,13 +130260,13 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (49 ms) -54: [----------] 30 tests from Oplsaa/Pdb2gmxTest (684 ms total) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (163 ms) +54: [----------] 30 tests from Oplsaa/Pdb2gmxTest (3919 ms total) 54: 54: [----------] Global test environment tear-down -54: [==========] 30 tests from 1 test suite ran. (684 ms total) +54: [==========] 30 tests from 1 test suite ran. (3919 ms total) 54: [ PASSED ] 30 tests. -54/92 Test #54: Pdb2gmx1Test .............................. Passed 0.70 sec +54/92 Test #54: Pdb2gmx1Test .............................. Passed 3.94 sec test 55 Start 55: Pdb2gmx2Test @@ -130399,7 +130491,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (46 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -130618,7 +130710,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (43 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -130833,7 +130925,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (51 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -131050,7 +131142,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (18 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (41 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -131269,7 +131361,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (38 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (69 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -131488,7 +131580,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (58 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -131710,7 +131802,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (42 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -131928,7 +132020,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (43 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -132148,7 +132240,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (36 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -132370,7 +132462,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (38 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (141 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -132586,7 +132678,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (40 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -132805,7 +132897,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (40 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -133020,7 +133112,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (39 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -133237,7 +133329,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (38 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -133456,7 +133548,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (35 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (69 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -133675,7 +133767,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (36 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -133897,7 +133989,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (20 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (58 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -134115,7 +134207,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (44 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -134335,7 +134427,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (18 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (44 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -134557,8 +134649,8 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (37 ms) -55: [----------] 20 tests from G43a1/Pdb2gmxTest (473 ms total) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (73 ms) +55: [----------] 20 tests from G43a1/Pdb2gmxTest (1062 ms total) 55: 55: [----------] 20 tests from G53a6/Pdb2gmxTest 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file @@ -134786,7 +134878,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (49 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -135015,7 +135107,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (50 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -135240,7 +135332,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (43 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -135467,7 +135559,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (133 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -135696,7 +135788,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (38 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (129 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -135925,7 +136017,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (48 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -136157,7 +136249,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (63 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -136385,7 +136477,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (65 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -136615,7 +136707,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (66 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -136847,7 +136939,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (39 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (117 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -137073,7 +137165,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (61 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -137302,7 +137394,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (62 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -137527,7 +137619,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (59 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -137754,7 +137846,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (59 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -137983,7 +138075,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (37 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (231 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -138212,7 +138304,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (61 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -138444,7 +138536,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (64 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -138672,7 +138764,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (53 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -138902,7 +138994,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (57 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -139134,13 +139226,13 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (40 ms) -55: [----------] 20 tests from G53a6/Pdb2gmxTest (493 ms total) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (133 ms) +55: [----------] 20 tests from G53a6/Pdb2gmxTest (1614 ms total) 55: 55: [----------] Global test environment tear-down -55: [==========] 40 tests from 2 test suites ran. (967 ms total) +55: [==========] 40 tests from 2 test suites ran. (2676 ms total) 55: [ PASSED ] 40 tests. -55/92 Test #55: Pdb2gmx2Test .............................. Passed 0.98 sec +55/92 Test #55: Pdb2gmx2Test .............................. Passed 2.70 sec test 56 Start 56: Pdb2gmx3Test @@ -139240,7 +139332,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (26 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (66 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b @@ -139334,7 +139426,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (62 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b @@ -139424,7 +139516,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (26 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (58 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b @@ -139516,7 +139608,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (24 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (57 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b @@ -139610,7 +139702,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (58 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (128 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b @@ -139704,7 +139796,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (24 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (49 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b @@ -139801,7 +139893,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (26 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (64 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b @@ -139894,7 +139986,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (25 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (132 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b @@ -139989,7 +140081,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (24 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (189 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b @@ -140086,8 +140178,8 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (60 ms) -56: [----------] 10 tests from Amber/Pdb2gmxTest (323 ms total) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (184 ms) +56: [----------] 10 tests from Amber/Pdb2gmxTest (994 ms total) 56: 56: [----------] 1 test from AmberTip4p/Pdb2gmxTest 56: [ RUN ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full @@ -140165,8 +140257,8 @@ 56: The Amber99sb-ildn force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full (11 ms) -56: [----------] 1 test from AmberTip4p/Pdb2gmxTest (11 ms total) +56: [ OK ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full (33 ms) +56: [----------] 1 test from AmberTip4p/Pdb2gmxTest (33 ms total) 56: 56: [----------] 12 tests from Charmm/Pdb2gmxTest 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file @@ -140266,7 +140358,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (23 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (38 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -140367,7 +140459,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (40 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -140464,7 +140556,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (36 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -140563,7 +140655,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (37 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -140664,7 +140756,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (50 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (94 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -140751,7 +140843,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (12 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (44 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -140852,7 +140944,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (23 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (62 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -140956,7 +141048,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (55 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -141056,7 +141148,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (40 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -141158,7 +141250,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (43 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -141262,7 +141354,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (55 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (105 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -141352,8 +141444,8 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (13 ms) -56: [----------] 12 tests from Charmm/Pdb2gmxTest (317 ms total) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (28 ms) +56: [----------] 12 tests from Charmm/Pdb2gmxTest (629 ms total) 56: 56: [----------] 8 tests from ChainSep/Pdb2gmxTest 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file @@ -141467,7 +141559,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (22 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (40 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -141661,7 +141753,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (20 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (42 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -141773,7 +141865,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (22 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (38 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -141967,7 +142059,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (20 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (47 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -142085,7 +142177,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (22 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (54 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -142323,7 +142415,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (22 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (50 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -142429,7 +142521,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (22 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (56 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -142580,8 +142672,8 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (20 ms) -56: [----------] 8 tests from ChainSep/Pdb2gmxTest (173 ms total) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (42 ms) +56: [----------] 8 tests from ChainSep/Pdb2gmxTest (374 ms total) 56: 56: [----------] 4 tests from ChainChanges/Pdb2gmxTest 56: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file @@ -142725,7 +142817,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (15 ms) +56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (31 ms) 56: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -142867,7 +142959,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (15 ms) +56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (32 ms) 56: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -143009,7 +143101,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (15 ms) +56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (46 ms) 56: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -143151,8 +143243,8 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (15 ms) -56: [----------] 4 tests from ChainChanges/Pdb2gmxTest (62 ms total) +56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (106 ms) +56: [----------] 4 tests from ChainChanges/Pdb2gmxTest (218 ms total) 56: 56: [----------] 4 tests from Cyclic/Pdb2gmxTest 56: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file @@ -143409,7 +143501,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (189 ms) +56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (418 ms) 56: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -143496,7 +143588,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (47 ms) +56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (91 ms) 56: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -143676,7 +143768,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (326 ms) +56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (674 ms) 56: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -143763,13 +143855,13 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (174 ms) -56: [----------] 4 tests from Cyclic/Pdb2gmxTest (738 ms total) +56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (276 ms) +56: [----------] 4 tests from Cyclic/Pdb2gmxTest (1461 ms total) 56: 56: [----------] Global test environment tear-down -56: [==========] 39 tests from 6 test suites ran. (1627 ms total) +56: [==========] 39 tests from 6 test suites ran. (3711 ms total) 56: [ PASSED ] 39 tests. -56/92 Test #56: Pdb2gmx3Test .............................. Passed 1.64 sec +56/92 Test #56: Pdb2gmx3Test .............................. Passed 3.74 sec test 57 Start 57: CorrelationsTest @@ -143780,26 +143872,26 @@ 57: [----------] Global test environment set-up. 57: [----------] 10 tests from AutocorrTest 57: [ RUN ] AutocorrTest.EacNormal -57: [ OK ] AutocorrTest.EacNormal (28 ms) +57: [ OK ] AutocorrTest.EacNormal (54 ms) 57: [ RUN ] AutocorrTest.EacNoNormalize -57: [ OK ] AutocorrTest.EacNoNormalize (19 ms) +57: [ OK ] AutocorrTest.EacNoNormalize (43 ms) 57: [ RUN ] AutocorrTest.EacCos -57: [ OK ] AutocorrTest.EacCos (40 ms) +57: [ OK ] AutocorrTest.EacCos (57 ms) 57: [ RUN ] AutocorrTest.EacVector -57: [ OK ] AutocorrTest.EacVector (62 ms) +57: [ OK ] AutocorrTest.EacVector (94 ms) 57: [ RUN ] AutocorrTest.EacRcross 57: [ OK ] AutocorrTest.EacRcross (1 ms) 57: [ RUN ] AutocorrTest.EacP0 -57: [ OK ] AutocorrTest.EacP0 (65 ms) +57: [ OK ] AutocorrTest.EacP0 (94 ms) 57: [ RUN ] AutocorrTest.EacP1 -57: [ OK ] AutocorrTest.EacP1 (61 ms) +57: [ OK ] AutocorrTest.EacP1 (96 ms) 57: [ RUN ] AutocorrTest.EacP2 -57: [ OK ] AutocorrTest.EacP2 (118 ms) +57: [ OK ] AutocorrTest.EacP2 (195 ms) 57: [ RUN ] AutocorrTest.EacP3 -57: [ OK ] AutocorrTest.EacP3 (2 ms) +57: [ OK ] AutocorrTest.EacP3 (3 ms) 57: [ RUN ] AutocorrTest.EacP4 -57: [ OK ] AutocorrTest.EacP4 (62 ms) -57: [----------] 10 tests from AutocorrTest (463 ms total) +57: [ OK ] AutocorrTest.EacP4 (103 ms) +57: [----------] 10 tests from AutocorrTest (747 ms total) 57: 57: [----------] 10 tests from ExpfitTest 57: [ RUN ] ExpfitTest.EffnEXP1 @@ -143807,22 +143899,22 @@ 57: [ RUN ] ExpfitTest.EffnEXP2 57: [ OK ] ExpfitTest.EffnEXP2 (0 ms) 57: [ RUN ] ExpfitTest.EffnEXPEXP -57: [ OK ] ExpfitTest.EffnEXPEXP (0 ms) +57: [ OK ] ExpfitTest.EffnEXPEXP (6 ms) 57: [ RUN ] ExpfitTest.EffnEXP5 -57: [ OK ] ExpfitTest.EffnEXP5 (2 ms) +57: [ OK ] ExpfitTest.EffnEXP5 (4 ms) 57: [ RUN ] ExpfitTest.EffnEXP7 -57: [ OK ] ExpfitTest.EffnEXP7 (1 ms) +57: [ OK ] ExpfitTest.EffnEXP7 (4 ms) 57: [ RUN ] ExpfitTest.EffnEXP9 -57: [ OK ] ExpfitTest.EffnEXP9 (7 ms) +57: [ OK ] ExpfitTest.EffnEXP9 (25 ms) 57: [ RUN ] ExpfitTest.EffnERF -57: [ OK ] ExpfitTest.EffnERF (1 ms) +57: [ OK ] ExpfitTest.EffnERF (2 ms) 57: [ RUN ] ExpfitTest.EffnERREST -57: [ OK ] ExpfitTest.EffnERREST (1 ms) +57: [ OK ] ExpfitTest.EffnERREST (2 ms) 57: [ RUN ] ExpfitTest.EffnVAC -57: [ OK ] ExpfitTest.EffnVAC (4 ms) +57: [ OK ] ExpfitTest.EffnVAC (9 ms) 57: [ RUN ] ExpfitTest.EffnPRES -57: [ OK ] ExpfitTest.EffnPRES (8 ms) -57: [----------] 10 tests from ExpfitTest (29 ms total) +57: [ OK ] ExpfitTest.EffnPRES (16 ms) +57: [----------] 10 tests from ExpfitTest (73 ms total) 57: 57: [----------] 1 test from ManyAutocorrelationTest 57: [ RUN ] ManyAutocorrelationTest.Empty @@ -143830,9 +143922,9 @@ 57: [----------] 1 test from ManyAutocorrelationTest (0 ms total) 57: 57: [----------] Global test environment tear-down -57: [==========] 21 tests from 3 test suites ran. (496 ms total) +57: [==========] 21 tests from 3 test suites ran. (830 ms total) 57: [ PASSED ] 21 tests. -57/92 Test #57: CorrelationsTest .......................... Passed 0.51 sec +57/92 Test #57: CorrelationsTest .......................... Passed 0.85 sec test 58 Start 58: AnalysisDataUnitTests @@ -143886,7 +143978,7 @@ 58: [ OK ] AnalysisDataCommonTest/1.CanAddModuleAfterStoredData (0 ms) 58: [ RUN ] AnalysisDataCommonTest/1.LimitedStorageWorks 58: [ OK ] AnalysisDataCommonTest/1.LimitedStorageWorks (0 ms) -58: [----------] 8 tests from AnalysisDataCommonTest/1 (2 ms total) +58: [----------] 8 tests from AnalysisDataCommonTest/1 (1 ms total) 58: 58: [----------] 8 tests from AnalysisDataCommonTest/2, where TypeParam = gmx::test::(anonymous namespace)::MultipointInputData 58: [ RUN ] AnalysisDataCommonTest/2.CallsModuleCorrectly @@ -143990,7 +144082,7 @@ 58: [ OK ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll (0 ms) 58: [ RUN ] WeightedHistogramModuleTest.HandlesMultipleDataSets 58: [ OK ] WeightedHistogramModuleTest.HandlesMultipleDataSets (0 ms) -58: [----------] 3 tests from WeightedHistogramModuleTest (1 ms total) +58: [----------] 3 tests from WeightedHistogramModuleTest (2 ms total) 58: 58: [----------] 3 tests from BinAverageModuleTest 58: [ RUN ] BinAverageModuleTest.ComputesCorrectly @@ -144010,7 +144102,7 @@ 58: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth (0 ms) 58: [ RUN ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins 58: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins (0 ms) -58: [----------] 4 tests from AbstractAverageHistogramTest (1 ms total) +58: [----------] 4 tests from AbstractAverageHistogramTest (2 ms total) 58: 58: [----------] 3 tests from LifetimeModuleTest 58: [ RUN ] LifetimeModuleTest.BasicTest @@ -144022,9 +144114,9 @@ 58: [----------] 3 tests from LifetimeModuleTest (1 ms total) 58: 58: [----------] Global test environment tear-down -58: [==========] 69 tests from 14 test suites ran. (19 ms total) +58: [==========] 69 tests from 14 test suites ran. (21 ms total) 58: [ PASSED ] 69 tests. -58/92 Test #58: AnalysisDataUnitTests ..................... Passed 0.03 sec +58/92 Test #58: AnalysisDataUnitTests ..................... Passed 0.04 sec test 59 Start 59: CoordinateIOTests @@ -144045,8 +144137,8 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] OutputSelectorDeathTest.RejectsBadSelection (2 ms) -59: [----------] 1 test from OutputSelectorDeathTest (2 ms total) +59: [ OK ] OutputSelectorDeathTest.RejectsBadSelection (4 ms) +59: [----------] 1 test from OutputSelectorDeathTest (4 ms total) 59: 59: [----------] 5 tests from TrajectoryFrameWriterTest 59: [ RUN ] TrajectoryFrameWriterTest.RejectsWrongFiletype @@ -144072,7 +144164,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms (1 ms) +59: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms (2 ms) 59: [ RUN ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -144084,7 +144176,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms (1 ms) +59: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms (2 ms) 59: [ RUN ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -144106,10 +144198,10 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (2 ms) +59: [ OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (3 ms) 59: [ RUN ] TrajectoryFrameWriterTest.TNGOutputWorks 59: [ OK ] TrajectoryFrameWriterTest.TNGOutputWorks (0 ms) -59: [----------] 5 tests from TrajectoryFrameWriterTest (5 ms total) +59: [----------] 5 tests from TrajectoryFrameWriterTest (9 ms total) 59: 59: [----------] 5 tests from OutputAdapterContainer 59: [ RUN ] OutputAdapterContainer.MakeEmpty @@ -144207,7 +144299,7 @@ 59: using another file format for your input. 59: 59: [ OK ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible (1 ms) -59: [----------] 5 tests from SetAtomsTest (5 ms total) +59: [----------] 5 tests from SetAtomsTest (8 ms total) 59: 59: [----------] 2 tests from SetBothTimeTest 59: [ RUN ] SetBothTimeTest.StartTimeZeroWorks @@ -144301,7 +144393,7 @@ 59: using another file format for your input. 59: 59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 (1 ms) -59: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (6 ms total) +59: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (10 ms total) 59: 59: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles 59: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/0 @@ -144340,7 +144432,7 @@ 59: using another file format for your input. 59: 59: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/2 (1 ms) -59: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (3 ms total) +59: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (5 ms total) 59: 59: [----------] 3 tests from ModuleUnSupported/SetAtomsUnSupportedFiles 59: [ RUN ] ModuleUnSupported/SetAtomsUnSupportedFiles.Works/0 @@ -144373,7 +144465,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/0 (2 ms) +59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/0 (3 ms) 59: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/1 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -144395,7 +144487,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/1 (2 ms) +59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/1 (3 ms) 59: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/2 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -144417,7 +144509,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/2 (2 ms) +59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/2 (3 ms) 59: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/3 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -144439,8 +144531,8 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/3 (2 ms) -59: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (9 ms total) +59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/3 (3 ms) +59: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (14 ms total) 59: 59: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles 59: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/0 @@ -144479,7 +144571,7 @@ 59: using another file format for your input. 59: 59: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/2 (1 ms) -59: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles (3 ms total) +59: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles (5 ms total) 59: 59: [----------] 3 tests from ModuleUnSupported/SetVelocityUnSupportedFiles 59: [ RUN ] ModuleUnSupported/SetVelocityUnSupportedFiles.Works/0 @@ -144515,7 +144607,7 @@ 59: using another file format for your input. 59: 59: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/1 (1 ms) -59: [----------] 2 tests from ModuleSupported/SetForceSupportedFiles (2 ms total) +59: [----------] 2 tests from ModuleSupported/SetForceSupportedFiles (3 ms total) 59: 59: [----------] 4 tests from ModuleUnSupported/SetForceUnSupportedFiles 59: [ RUN ] ModuleUnSupported/SetForceUnSupportedFiles.Works/0 @@ -144553,7 +144645,7 @@ 59: using another file format for your input. 59: 59: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 (1 ms) -59: [----------] 2 tests from ModuleSupported/SetPrecisionSupportedFiles (2 ms total) +59: [----------] 2 tests from ModuleSupported/SetPrecisionSupportedFiles (3 ms total) 59: 59: [----------] 4 tests from ModuleUnSupported/SetPrecisionUnSupportedFiles 59: [ RUN ] ModuleUnSupported/SetPrecisionUnSupportedFiles.Works/0 @@ -144615,12 +144707,12 @@ 59: using another file format for your input. 59: 59: [ OK ] ModuleSupported/NoOptionalOutput.Works/3 (1 ms) -59: [----------] 4 tests from ModuleSupported/NoOptionalOutput (4 ms total) +59: [----------] 4 tests from ModuleSupported/NoOptionalOutput (6 ms total) 59: 59: [----------] Global test environment tear-down -59: [==========] 67 tests from 20 test suites ran. (47 ms total) +59: [==========] 67 tests from 20 test suites ran. (72 ms total) 59: [ PASSED ] 67 tests. -59/92 Test #59: CoordinateIOTests ......................... Passed 0.06 sec +59/92 Test #59: CoordinateIOTests ......................... Passed 0.09 sec test 60 Start 60: TrajectoryAnalysisUnitTests @@ -144642,7 +144734,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] AngleModuleTest.ComputesSimpleAngles (1 ms) +60: [ OK ] AngleModuleTest.ComputesSimpleAngles (2 ms) 60: [ RUN ] AngleModuleTest.ComputesDihedrals 60: Analyzed topology coordinates 60: @@ -144775,7 +144867,7 @@ 60: using another file format for your input. 60: 60: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (1 ms) -60: [----------] 11 tests from AngleModuleTest (15 ms total) +60: [----------] 11 tests from AngleModuleTest (19 ms total) 60: 60: [----------] 5 tests from ClustsizeTest 60: [ RUN ] ClustsizeTest.NoMolDefaultCutoff @@ -144795,7 +144887,7 @@ 60: Total number of atoms in clusters = 24 60: cmid: 1, cmax: 6, max_size: 6 60: 16% 33% 50% 66% 83%100%cmid: 6, cmax: 18, max_size: 6 -60: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolShortCutoff (220 ms) +60: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolShortCutoff (19 ms) 60: [ RUN ] ClustsizeTest.MolDefaultCutoff 60: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -144804,7 +144896,7 @@ 60: Total number of atoms in clusters = 8 60: cmid: 2, cmax: 4, max_size: 2 60: 50%100%cmid: 2, cmax: 6, max_size: 2 -60: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (156 ms) +60: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (4 ms) 60: [ RUN ] ClustsizeTest.MolShortCutoff 60: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -144813,7 +144905,7 @@ 60: Total number of atoms in clusters = 8 60: cmid: 1, cmax: 6, max_size: 2 60: 50%100%cmid: 2, cmax: 6, max_size: 2 -60: 50%100%[ OK ] ClustsizeTest.MolShortCutoff (186 ms) +60: 50%100%[ OK ] ClustsizeTest.MolShortCutoff (10 ms) 60: [ RUN ] ClustsizeTest.MolCSize 60: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -144822,8 +144914,8 @@ 60: Total number of atoms in clusters = 8 60: cmid: 2, cmax: 4, max_size: 2 60: 50%100%cmid: 2, cmax: 6, max_size: 2 -60: 50%100%[ OK ] ClustsizeTest.MolCSize (426 ms) -60: [----------] 5 tests from ClustsizeTest (991 ms total) +60: 50%100%[ OK ] ClustsizeTest.MolCSize (11 ms) +60: [----------] 5 tests from ClustsizeTest (47 ms total) 60: 60: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest 60: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp @@ -144858,7 +144950,7 @@ 60: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset (1 ms) 60: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory 60: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory (0 ms) -60: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (3 ms total) +60: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (4 ms total) 60: 60: [----------] 4 tests from ConvertTrjModuleTest 60: [ RUN ] ConvertTrjModuleTest.WritesNormalOutput @@ -144866,13 +144958,13 @@ 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 60: Reading frame 0 time 0.000 Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 -60: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (6 ms) +60: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (17 ms) 60: [ RUN ] ConvertTrjModuleTest.WritesAtomSubset 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 60: Reading frame 0 time 0.000 Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 -60: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (5 ms) +60: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (12 ms) 60: [ RUN ] ConvertTrjModuleTest.WorksWithAtomAdding 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -144887,7 +144979,7 @@ 60: Reading frame 1 time 0.000 Last frame 1 time 0.000 60: Analyzed 2 frames, last time 0.000 60: [ OK ] ConvertTrjModuleTest.WorksWithAtomsAndSelection (1 ms) -60: [----------] 4 tests from ConvertTrjModuleTest (14 ms total) +60: [----------] 4 tests from ConvertTrjModuleTest (32 ms total) 60: 60: [----------] 6 tests from DistanceModuleTest 60: [ RUN ] DistanceModuleTest.ComputesDistances @@ -144906,7 +144998,7 @@ 60: Number of samples: 5 60: Average distance: 1.43246 nm 60: Standard deviation: 0.96700 nm -60: [ OK ] DistanceModuleTest.ComputesDistances (1 ms) +60: [ OK ] DistanceModuleTest.ComputesDistances (2 ms) 60: [ RUN ] DistanceModuleTest.ComputesMultipleDistances 60: Analyzed topology coordinates 60: @@ -144927,7 +145019,7 @@ 60: Number of samples: 4 60: Average distance: 1.81066 nm 60: Standard deviation: 0.79289 nm -60: [ OK ] DistanceModuleTest.ComputesMultipleDistances (1 ms) +60: [ OK ] DistanceModuleTest.ComputesMultipleDistances (2 ms) 60: [ RUN ] DistanceModuleTest.HandlesDynamicSelections 60: Analyzed topology coordinates 60: @@ -144944,7 +145036,7 @@ 60: Number of samples: 3 60: Average distance: 1.72076 nm 60: Standard deviation: 1.24839 nm -60: [ OK ] DistanceModuleTest.HandlesDynamicSelections (1 ms) +60: [ OK ] DistanceModuleTest.HandlesDynamicSelections (2 ms) 60: [ RUN ] DistanceModuleTest.HandlesSelectionFromGroup 60: Analyzed topology coordinates 60: @@ -144961,7 +145053,7 @@ 60: Number of samples: 2 60: Average distance: 1.00000 nm 60: Standard deviation: 0.00000 nm -60: [ OK ] DistanceModuleTest.HandlesSelectionFromGroup (3 ms) +60: [ OK ] DistanceModuleTest.HandlesSelectionFromGroup (5 ms) 60: [ RUN ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices 60: Analyzed topology coordinates 60: @@ -144978,7 +145070,7 @@ 60: Number of samples: 2 60: Average distance: 1.00000 nm 60: Standard deviation: 0.00000 nm -60: [ OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (3 ms) +60: [ OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (5 ms) 60: [ RUN ] DistanceModuleTest.HandlesSelectionFromLargeGroup 60: Analyzed topology coordinates 60: @@ -144995,8 +145087,8 @@ 60: Number of samples: 10 60: Average distance: 1.82913 nm 60: Standard deviation: 0.78478 nm -60: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (3 ms) -60: [----------] 6 tests from DistanceModuleTest (15 ms total) +60: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (5 ms) +60: [----------] 6 tests from DistanceModuleTest (23 ms total) 60: 60: [----------] 2 tests from ExtractClusterModuleTest 60: [ RUN ] ExtractClusterModuleTest.WorksWithAllAtoms @@ -145009,7 +145101,7 @@ 60: Reading frame 0 time 0.000 Reading frame 1 time 0.002 Reading frame 2 time 0.004 Reading frame 3 time 0.006 Reading frame 4 time 0.008 Reading frame 5 time 0.010 Reading frame 6 time 0.012 Reading frame 7 time 0.014 Reading frame 8 time 0.016 Reading frame 9 time 0.018 Reading frame 10 time 0.020 Reading frame 11 time 0.022 Reading frame 12 time 0.024 Reading frame 13 time 0.026 Reading frame 14 time 0.028 Reading frame 15 time 0.030 Reading frame 16 time 0.032 Reading frame 17 time 0.034 Reading frame 18 time 0.036 Reading frame 19 time 0.038 Reading frame 20 time 0.040 60: Analyzed 26 frames, last time 0.050 60: There are 8 clusters containing 26 structures, highest framenr is 25 -60: [ OK ] ExtractClusterModuleTest.WorksWithAtomSubset (1 ms) +60: [ OK ] ExtractClusterModuleTest.WorksWithAtomSubset (2 ms) 60: [----------] 2 tests from ExtractClusterModuleTest (4 ms total) 60: 60: [----------] 2 tests from FreeVolumeModuleTest @@ -145079,7 +145171,7 @@ 60: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 60: Molecular van der Waals volume assuming homogeneity: 0.1256 +/- 0.0000 nm^3 60: Fractional free volume 0.194 +/- 0.000 -60: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (48 ms) +60: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (72 ms) 60: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolumeSelection 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) @@ -145136,8 +145228,8 @@ 60: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 60: Molecular van der Waals volume assuming homogeneity: 0.1247 +/- 0.0000 nm^3 60: Fractional free volume 0.200 +/- 0.000 -60: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (48 ms) -60: [----------] 2 tests from FreeVolumeModuleTest (96 ms total) +60: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (72 ms) +60: [----------] 2 tests from FreeVolumeModuleTest (145 ms total) 60: 60: [----------] 13 tests from MsdModuleTest 60: [ RUN ] MsdModuleTest.threeDimensionalDiffusion @@ -145153,7 +145245,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] MsdModuleTest.threeDimensionalDiffusion (1 ms) +60: [ OK ] MsdModuleTest.threeDimensionalDiffusion (2 ms) 60: [ RUN ] MsdModuleTest.twoDimensionalDiffusion 60: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 60: Analyzed 10 frames, last time 9.000 @@ -145235,7 +145327,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to -1619399067 +60: Setting the LD random seed to -1614890369 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -145264,7 +145356,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.multipleGroupsWork (16 ms) +60: [ OK ] MsdModuleTest.multipleGroupsWork (46 ms) 60: [ RUN ] MsdModuleTest.subPicosecondTrajectoryWorks 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_subPicosecondTrajectoryWorks.mdp]: @@ -145304,7 +145396,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 0.200 Reading frame 3 time 0.300 Reading frame 4 time 0.400 Reading frame 5 time 0.500 Reading frame 6 time 0.600 Reading frame 7 time 0.700 Reading frame 8 time 0.800 Reading frame 9 time 0.900 Reading frame 10 time 1.000 Reading frame 11 time 1.100 Reading frame 12 time 1.200 Reading frame 13 time 1.300 Reading frame 14 time 1.400 Reading frame 15 time 1.500 Reading frame 16 time 1.600 Reading frame 17 time 1.700 Reading frame 18 time 1.800 Reading frame 19 time 1.900 Reading frame 20 time 2.000 Last frame 20 time 2.000 60: Analyzed 21 frames, last time 2.000 -60: Setting the LD random seed to -269501577 +60: Setting the LD random seed to -673212065 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -145333,7 +145425,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.subPicosecondTrajectoryWorks (122 ms) +60: [ OK ] MsdModuleTest.subPicosecondTrajectoryWorks (33 ms) 60: [ RUN ] MsdModuleTest.trestartLessThanDt 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.mdp]: @@ -145369,7 +145461,7 @@ 60: There were 5 NOTEs 60: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) -60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to 132054110 +60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to -68354065 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -145398,7 +145490,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.trestartLessThanDt (206 ms) +60: [ OK ] MsdModuleTest.trestartLessThanDt (36 ms) 60: [ RUN ] MsdModuleTest.trestartGreaterThanDt 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.mdp]: @@ -145436,7 +145528,7 @@ 60: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to -159907876 +60: Setting the LD random seed to 2055204223 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -145465,7 +145557,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.trestartGreaterThanDt (16 ms) +60: [ OK ] MsdModuleTest.trestartGreaterThanDt (29 ms) 60: [ RUN ] MsdModuleTest.trestartGreaterThanDtAndNotAMultipleOfDt 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.mdp]: @@ -145501,7 +145593,7 @@ 60: There were 5 NOTEs 60: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) -60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to 872152439 +60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to -1291846933 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -145530,7 +145622,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.trestartGreaterThanDtAndNotAMultipleOfDt (165 ms) +60: [ OK ] MsdModuleTest.trestartGreaterThanDtAndNotAMultipleOfDt (31 ms) 60: [ RUN ] MsdModuleTest.molTest 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.mdp]: @@ -145568,7 +145660,7 @@ 60: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to -808452865 +60: Setting the LD random seed to -1209024518 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -145597,7 +145689,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.molTest (15 ms) +60: [ OK ] MsdModuleTest.molTest (25 ms) 60: [ RUN ] MsdModuleTest.beginFit 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_beginFit.mdp]: @@ -145637,7 +145729,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to 1979187151 +60: Setting the LD random seed to 779812799 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -145666,7 +145758,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.beginFit (15 ms) +60: [ OK ] MsdModuleTest.beginFit (38 ms) 60: [ RUN ] MsdModuleTest.endFit 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_endFit.mdp]: @@ -145706,7 +145798,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to -35096074 +60: Setting the LD random seed to -269617225 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -145735,7 +145827,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.endFit (15 ms) +60: [ OK ] MsdModuleTest.endFit (32 ms) 60: [ RUN ] MsdModuleTest.notEnoughPointsForFitErrorEstimate 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_notEnoughPointsForFitErrorEstimate.mdp]: @@ -145778,7 +145870,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to 2008870911 +60: Setting the LD random seed to -671100939 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -145807,8 +145899,8 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (16 ms) -60: [----------] 13 tests from MsdModuleTest (597 ms total) +60: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (28 ms) +60: [----------] 13 tests from MsdModuleTest (312 ms total) 60: 60: [----------] 9 tests from PairDistanceModuleTest 60: [ RUN ] PairDistanceModuleTest.ComputesAllDistances @@ -145823,7 +145915,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] PairDistanceModuleTest.ComputesAllDistances (1 ms) +60: [ OK ] PairDistanceModuleTest.ComputesAllDistances (2 ms) 60: [ RUN ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff 60: Analyzed topology coordinates 60: @@ -145836,7 +145928,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff (1 ms) +60: [ OK ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff (2 ms) 60: [ RUN ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff 60: Analyzed topology coordinates 60: @@ -145849,7 +145941,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff (1 ms) +60: [ OK ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff (2 ms) 60: [ RUN ] PairDistanceModuleTest.ComputesMaxDistance 60: Analyzed topology coordinates 60: @@ -145862,7 +145954,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] PairDistanceModuleTest.ComputesMaxDistance (1 ms) +60: [ OK ] PairDistanceModuleTest.ComputesMaxDistance (2 ms) 60: [ RUN ] PairDistanceModuleTest.ComputesMaxDistanceWithCutoff 60: Analyzed topology coordinates 60: @@ -145875,7 +145967,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] PairDistanceModuleTest.ComputesMaxDistanceWithCutoff (1 ms) +60: [ OK ] PairDistanceModuleTest.ComputesMaxDistanceWithCutoff (2 ms) 60: [ RUN ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff 60: Analyzed topology coordinates 60: @@ -145888,7 +145980,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff (1 ms) +60: [ OK ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff (2 ms) 60: [ RUN ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff 60: Analyzed topology coordinates 60: @@ -145901,7 +145993,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff (1 ms) +60: [ OK ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff (3 ms) 60: [ RUN ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten 60: Analyzed topology coordinates 60: @@ -145914,7 +146006,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten (1 ms) +60: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten (2 ms) 60: [ RUN ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup 60: Analyzed topology coordinates 60: @@ -145927,8 +146019,8 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup (1 ms) -60: [----------] 9 tests from PairDistanceModuleTest (11 ms total) +60: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup (2 ms) +60: [----------] 9 tests from PairDistanceModuleTest (22 ms total) 60: 60: [----------] 5 tests from RdfModuleTest 60: [ RUN ] RdfModuleTest.BasicTest @@ -145943,12 +146035,12 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] RdfModuleTest.BasicTest (11 ms) +60: [ OK ] RdfModuleTest.BasicTest (17 ms) 60: [ RUN ] RdfModuleTest.SelectionsSolelyFromIndexFileWork 60: Reading frames from gro file '216H2O,WATJP01,SPC216,SPC-MODEL,300K,BOX(M)=1.86206NM,WFVG,MAR. 1984', 648 atoms. 60: Reading frame 0 time 0.000 Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 -60: [ OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (10 ms) +60: [ OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (17 ms) 60: [ RUN ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork 60: Analyzed topology coordinates 60: @@ -145961,7 +146053,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (12 ms) +60: [ OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (19 ms) 60: [ RUN ] RdfModuleTest.CalculatesSurf 60: Analyzed topology coordinates 60: @@ -145974,7 +146066,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] RdfModuleTest.CalculatesSurf (5 ms) +60: [ OK ] RdfModuleTest.CalculatesSurf (9 ms) 60: [ RUN ] RdfModuleTest.CalculatesXY 60: Analyzed topology coordinates 60: @@ -145987,8 +146079,8 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] RdfModuleTest.CalculatesXY (13 ms) -60: [----------] 5 tests from RdfModuleTest (53 ms total) +60: [ OK ] RdfModuleTest.CalculatesXY (21 ms) +60: [----------] 5 tests from RdfModuleTest (85 ms total) 60: 60: [----------] 5 tests from SasaModuleTest 60: [ RUN ] SasaModuleTest.BasicTest @@ -146034,7 +146126,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Analyzed topology coordinates -60: [ OK ] SasaModuleTest.BasicTest (5 ms) +60: [ OK ] SasaModuleTest.BasicTest (9 ms) 60: [ RUN ] SasaModuleTest.HandlesSelectedResidues 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -146078,7 +146170,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Analyzed topology coordinates -60: [ OK ] SasaModuleTest.HandlesSelectedResidues (3 ms) +60: [ OK ] SasaModuleTest.HandlesSelectedResidues (6 ms) 60: [ RUN ] SasaModuleTest.WritesConnollySurfaceWithSolute 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -146122,7 +146214,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Analyzed topology coordinates -60: [ OK ] SasaModuleTest.WritesConnollySurfaceWithSolute (2 ms) +60: [ OK ] SasaModuleTest.WritesConnollySurfaceWithSolute (5 ms) 60: [ RUN ] SasaModuleTest.HandlesDynamicOutputGroup 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -146166,7 +146258,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Analyzed topology coordinates -60: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (4 ms) +60: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (8 ms) 60: [ RUN ] SasaModuleTest.HandlesDynamicCalculationGroup 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -146210,8 +146302,8 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Analyzed topology coordinates -60: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (3 ms) -60: [----------] 5 tests from SasaModuleTest (20 ms total) +60: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (8 ms) +60: [----------] 5 tests from SasaModuleTest (39 ms total) 60: 60: [----------] 8 tests from SelectModuleTest 60: [ RUN ] SelectModuleTest.BasicTest @@ -146228,7 +146320,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] SelectModuleTest.BasicTest (2 ms) +60: [ OK ] SelectModuleTest.BasicTest (9 ms) 60: [ RUN ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput 60: Reading frames from gro file 'Test system', 15 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -146243,7 +146335,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput (1 ms) +60: [ OK ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput (2 ms) 60: [ RUN ] SelectModuleTest.HandlesPDBOutputWithPDBInput 60: Reading frames from gro file 'Test system', 15 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -146258,7 +146350,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] SelectModuleTest.HandlesPDBOutputWithPDBInput (1 ms) +60: [ OK ] SelectModuleTest.HandlesPDBOutputWithPDBInput (4 ms) 60: [ RUN ] SelectModuleTest.HandlesMaxPDBOutput 60: Reading frames from gro file 'Test system', 15 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -146273,7 +146365,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] SelectModuleTest.HandlesMaxPDBOutput (1 ms) +60: [ OK ] SelectModuleTest.HandlesMaxPDBOutput (2 ms) 60: [ RUN ] SelectModuleTest.HandlesSelectedPDBOutput 60: Reading frames from gro file 'Test system', 15 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -146288,7 +146380,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] SelectModuleTest.HandlesSelectedPDBOutput (1 ms) +60: [ OK ] SelectModuleTest.HandlesSelectedPDBOutput (7 ms) 60: [ RUN ] SelectModuleTest.NormalizesSizes 60: Analyzed topology coordinates 60: @@ -146327,14 +146419,14 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] SelectModuleTest.WritesResidueIndices (0 ms) -60: [----------] 8 tests from SelectModuleTest (12 ms total) +60: [ OK ] SelectModuleTest.WritesResidueIndices (1 ms) +60: [----------] 8 tests from SelectModuleTest (31 ms total) 60: 60: [----------] 10 tests from SurfaceAreaTest 60: [ RUN ] SurfaceAreaTest.ComputesSinglePoint 60: [ OK ] SurfaceAreaTest.ComputesSinglePoint (0 ms) 60: [ RUN ] SurfaceAreaTest.ComputesTwoPoints -60: [ OK ] SurfaceAreaTest.ComputesTwoPoints (0 ms) +60: [ OK ] SurfaceAreaTest.ComputesTwoPoints (1 ms) 60: [ RUN ] SurfaceAreaTest.ComputesTwoPointsOfUnequalRadius 60: [ OK ] SurfaceAreaTest.ComputesTwoPointsOfUnequalRadius (0 ms) 60: [ RUN ] SurfaceAreaTest.SurfacePoints12 @@ -146348,10 +146440,10 @@ 60: [ RUN ] SurfaceAreaTest.Computes100Points 60: [ OK ] SurfaceAreaTest.Computes100Points (0 ms) 60: [ RUN ] SurfaceAreaTest.Computes100PointsWithRectangularPBC -60: [ OK ] SurfaceAreaTest.Computes100PointsWithRectangularPBC (1 ms) +60: [ OK ] SurfaceAreaTest.Computes100PointsWithRectangularPBC (2 ms) 60: [ RUN ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC -60: [ OK ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC (1 ms) -60: [----------] 10 tests from SurfaceAreaTest (6 ms total) +60: [ OK ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC (2 ms) +60: [----------] 10 tests from SurfaceAreaTest (9 ms total) 60: 60: [----------] 4 tests from TopologyInformation 60: [ RUN ] TopologyInformation.CantWorkWithoutReadingAFile @@ -146413,7 +146505,7 @@ 60: There were 4 NOTEs 60: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) -60: Setting the LD random seed to -227076262 +60: Setting the LD random seed to 1870397439 60: 60: Generated 330891 of the 330891 non-bonded parameter combinations 60: @@ -146427,8 +146519,8 @@ 60: Analysing Protein... 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (301 ms) -60: [----------] 4 tests from TopologyInformation (303 ms total) +60: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (676 ms) +60: [----------] 4 tests from TopologyInformation (680 ms total) 60: 60: [----------] 4 tests from TrajectoryModuleTest 60: [ RUN ] TrajectoryModuleTest.BasicTest @@ -146445,7 +146537,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] TrajectoryModuleTest.BasicTest (1 ms) +60: [ OK ] TrajectoryModuleTest.BasicTest (5 ms) 60: [ RUN ] TrajectoryModuleTest.PlotsXOnly 60: Reading frames from gro file 'Test system', 15 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -146460,7 +146552,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] TrajectoryModuleTest.PlotsXOnly (1 ms) +60: [ OK ] TrajectoryModuleTest.PlotsXOnly (2 ms) 60: [ RUN ] TrajectoryModuleTest.HandlesNoVelocities 60: Reading frames from gro file 'Test system', 15 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -146475,7 +146567,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] TrajectoryModuleTest.HandlesNoVelocities (1 ms) +60: [ OK ] TrajectoryModuleTest.HandlesNoVelocities (2 ms) 60: [ RUN ] TrajectoryModuleTest.HandlesNoForces 60: Reading frames from gro file 'Test system', 15 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -146490,8 +146582,8 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] TrajectoryModuleTest.HandlesNoForces (1 ms) -60: [----------] 4 tests from TrajectoryModuleTest (6 ms total) +60: [ OK ] TrajectoryModuleTest.HandlesNoForces (2 ms) +60: [----------] 4 tests from TrajectoryModuleTest (13 ms total) 60: 60: [----------] 5 tests from UnionFinderTest 60: [ RUN ] UnionFinderTest.WorksEmpty @@ -146544,7 +146636,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/0 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/0 (26 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/1 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146577,7 +146669,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/1 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/1 (26 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/2 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146610,7 +146702,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/2 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/2 (26 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/3 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146643,7 +146735,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/3 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/3 (26 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/4 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146676,7 +146768,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/4 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/4 (24 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/5 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146709,7 +146801,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/5 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/5 (51 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/6 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146742,7 +146834,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/6 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/6 (24 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/7 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146775,7 +146867,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/7 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/7 (32 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/8 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146808,7 +146900,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/8 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/8 (28 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/9 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146841,7 +146933,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/9 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/9 (28 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/10 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146874,7 +146966,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/10 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/10 (26 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/11 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146907,7 +146999,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/11 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/11 (26 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/12 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146940,7 +147032,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/12 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/12 (26 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/13 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146973,7 +147065,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/13 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/13 (26 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/14 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147006,7 +147098,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/14 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/14 (25 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/15 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147039,7 +147131,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/15 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/15 (31 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/16 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147072,7 +147164,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/16 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/16 (24 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/17 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147105,7 +147197,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/17 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/17 (32 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/18 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147138,7 +147230,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/18 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/18 (27 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/19 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147171,7 +147263,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/19 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/19 (36 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/20 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147204,7 +147296,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/20 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/20 (34 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/21 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147237,7 +147329,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/21 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/21 (25 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/22 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147270,7 +147362,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/22 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/22 (24 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/23 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147303,7 +147395,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/23 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/23 (28 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/24 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147336,7 +147428,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/24 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/24 (24 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/25 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147369,7 +147461,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/25 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/25 (32 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/26 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147402,7 +147494,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/26 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/26 (25 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/27 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147435,7 +147527,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/27 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/27 (22 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/28 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147468,7 +147560,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/28 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/28 (23 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/29 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147501,7 +147593,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/29 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/29 (26 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/30 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147534,7 +147626,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/30 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/30 (27 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/31 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147567,7 +147659,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/31 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/31 (27 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/32 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147600,7 +147692,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/32 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/32 (24 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/33 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147633,7 +147725,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/33 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/33 (26 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/34 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147666,7 +147758,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/34 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/34 (28 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/35 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147699,7 +147791,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/35 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/35 (27 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/36 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147732,7 +147824,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/36 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/36 (26 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/37 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147765,7 +147857,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/37 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/37 (26 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/38 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147798,7 +147890,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/38 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/38 (21 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/39 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147831,7 +147923,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/39 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/39 (23 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/40 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147864,7 +147956,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/40 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/40 (28 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/41 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147897,7 +147989,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/41 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/41 (28 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/42 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147930,7 +148022,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/42 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/42 (26 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/43 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147963,7 +148055,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/43 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/43 (26 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/44 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147996,7 +148088,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/44 (18 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/44 (27 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/45 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148029,7 +148121,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/45 (19 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/45 (26 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/46 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148062,7 +148154,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/46 (19 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/46 (26 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/47 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148095,7 +148187,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/47 (21 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/47 (27 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/48 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148128,7 +148220,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/48 (18 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/48 (28 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/49 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148161,7 +148253,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/49 (18 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/49 (26 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/50 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148194,7 +148286,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/50 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/50 (28 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/51 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148227,7 +148319,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/51 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/51 (26 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/52 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148260,7 +148352,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/52 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/52 (27 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/53 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148293,7 +148385,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/53 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/53 (20 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/54 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148326,7 +148418,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/54 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/54 (20 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/55 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148359,7 +148451,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/55 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/55 (23 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/56 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148392,7 +148484,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/56 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/56 (27 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/57 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148425,7 +148517,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/57 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/57 (27 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/58 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148458,7 +148550,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/58 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/58 (27 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/59 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148491,7 +148583,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/59 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/59 (23 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/60 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148524,7 +148616,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/60 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/60 (20 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/61 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148557,7 +148649,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/61 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/61 (19 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/62 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148590,7 +148682,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/62 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/62 (19 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/63 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148623,7 +148715,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/63 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/63 (21 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/64 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -148656,7 +148748,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/64 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/64 (18 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/65 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -148689,7 +148781,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/65 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/65 (18 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/66 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -148722,7 +148814,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/66 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/66 (18 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/67 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -148755,7 +148847,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/67 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/67 (23 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/68 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -148788,7 +148880,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/68 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/68 (19 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/69 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -148821,7 +148913,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/69 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/69 (18 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/70 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -148854,7 +148946,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/70 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/70 (18 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/71 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -148887,7 +148979,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/71 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/71 (18 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/72 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -148920,7 +149012,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/72 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/72 (19 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/73 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -148953,7 +149045,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/73 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/73 (35 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/74 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -148986,7 +149078,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/74 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/74 (19 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/75 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149019,7 +149111,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/75 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/75 (26 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/76 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149052,7 +149144,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/76 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/76 (19 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/77 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149085,7 +149177,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/77 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/77 (20 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/78 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149118,7 +149210,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/78 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/78 (20 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/79 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149151,7 +149243,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/79 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/79 (19 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/80 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149184,7 +149276,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/80 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/80 (19 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/81 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149217,7 +149309,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/81 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/81 (20 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/82 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149250,7 +149342,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/82 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/82 (19 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/83 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149283,7 +149375,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/83 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/83 (19 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/84 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149316,7 +149408,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/84 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/84 (20 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/85 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149349,7 +149441,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/85 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/85 (20 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/86 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149382,7 +149474,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/86 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/86 (21 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/87 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149415,7 +149507,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/87 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/87 (22 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/88 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149448,7 +149540,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/88 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/88 (19 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/89 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149481,7 +149573,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/89 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/89 (19 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/90 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149514,7 +149606,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/90 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/90 (20 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/91 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149547,7 +149639,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/91 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/91 (18 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/92 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149580,7 +149672,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/92 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/92 (19 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/93 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149613,7 +149705,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/93 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/93 (19 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/94 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149646,7 +149738,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/94 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/94 (20 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/95 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149679,7 +149771,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/95 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/95 (22 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/96 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149712,7 +149804,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/96 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/96 (21 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/97 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149745,7 +149837,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/97 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/97 (20 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/98 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149778,7 +149870,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/98 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/98 (22 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/99 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149811,7 +149903,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/99 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/99 (21 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/100 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149844,7 +149936,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/100 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/100 (22 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/101 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149877,7 +149969,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/101 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/101 (19 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/102 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149910,7 +150002,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/102 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/102 (18 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/103 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149943,7 +150035,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/103 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/103 (18 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/104 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149976,7 +150068,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/104 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/104 (22 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/105 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150009,7 +150101,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/105 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/105 (19 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/106 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150042,7 +150134,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/106 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/106 (21 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/107 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150075,7 +150167,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/107 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/107 (21 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/108 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150108,7 +150200,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/108 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/108 (20 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/109 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150141,7 +150233,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/109 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/109 (20 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/110 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150174,7 +150266,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/110 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/110 (20 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/111 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150207,7 +150299,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/111 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/111 (20 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/112 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150240,7 +150332,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/112 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/112 (19 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/113 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150273,7 +150365,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/113 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/113 (19 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/114 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150306,7 +150398,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/114 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/114 (20 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/115 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150339,7 +150431,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/115 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/115 (21 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/116 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150372,7 +150464,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/116 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/116 (20 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/117 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150405,7 +150497,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/117 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/117 (20 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/118 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150438,7 +150530,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/118 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/118 (21 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/119 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150471,7 +150563,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/119 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/119 (20 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/120 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150504,7 +150596,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/120 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/120 (20 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/121 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150537,7 +150629,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/121 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/121 (20 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/122 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150570,7 +150662,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/122 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/122 (19 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/123 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150603,7 +150695,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/123 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/123 (21 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/124 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150636,7 +150728,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/124 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/124 (22 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/125 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150669,7 +150761,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/125 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/125 (127 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/126 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150702,7 +150794,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/126 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/126 (19 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/127 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150735,7 +150827,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/127 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/127 (22 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/128 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -150768,7 +150860,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/128 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/128 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/129 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -150801,7 +150893,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/129 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/129 (16 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/130 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -150834,7 +150926,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/130 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/130 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/131 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -150867,7 +150959,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/131 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/131 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/132 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -150900,7 +150992,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/132 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/132 (16 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/133 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -150933,7 +151025,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/133 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/133 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/134 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -150966,7 +151058,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/134 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/134 (17 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/135 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -150999,7 +151091,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/135 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/135 (16 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/136 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151032,7 +151124,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/136 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/136 (18 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/137 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151065,7 +151157,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/137 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/137 (19 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/138 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151098,7 +151190,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/138 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/138 (20 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/139 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151131,7 +151223,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/139 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/139 (17 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/140 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151164,7 +151256,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/140 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/140 (19 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/141 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151197,7 +151289,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/141 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/141 (18 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/142 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151230,7 +151322,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/142 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/142 (20 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/143 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151263,7 +151355,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/143 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/143 (19 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/144 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151296,7 +151388,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/144 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/144 (18 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/145 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151329,7 +151421,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/145 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/145 (21 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/146 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151362,7 +151454,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/146 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/146 (20 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/147 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151395,7 +151487,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/147 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/147 (19 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/148 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151428,7 +151520,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/148 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/148 (20 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/149 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151461,7 +151553,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/149 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/149 (21 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/150 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151494,7 +151586,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/150 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/150 (19 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/151 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151527,7 +151619,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/151 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/151 (19 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/152 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151560,7 +151652,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/152 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/152 (20 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/153 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151593,7 +151685,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/153 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/153 (18 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/154 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151626,7 +151718,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/154 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/154 (18 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/155 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151659,7 +151751,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/155 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/155 (18 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/156 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151692,7 +151784,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/156 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/156 (17 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/157 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151725,7 +151817,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/157 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/157 (17 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/158 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151758,7 +151850,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/158 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/158 (17 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/159 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151791,7 +151883,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/159 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/159 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/160 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151824,7 +151916,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/160 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/160 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/161 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151857,7 +151949,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/161 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/161 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/162 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151890,7 +151982,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/162 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/162 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/163 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151923,7 +152015,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/163 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/163 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/164 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151956,7 +152048,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/164 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/164 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/165 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151989,7 +152081,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/165 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/165 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/166 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152022,7 +152114,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/166 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/166 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/167 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152055,7 +152147,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/167 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/167 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/168 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152088,7 +152180,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/168 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/168 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/169 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152121,7 +152213,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/169 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/169 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/170 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152154,7 +152246,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/170 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/170 (17 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/171 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152187,7 +152279,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/171 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/171 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/172 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152220,7 +152312,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/172 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/172 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/173 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152253,7 +152345,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/173 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/173 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/174 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152286,7 +152378,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/174 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/174 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/175 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152319,7 +152411,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/175 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/175 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/176 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152352,7 +152444,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/176 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/176 (18 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/177 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152385,7 +152477,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/177 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/177 (19 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/178 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152418,7 +152510,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/178 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/178 (19 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/179 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152451,7 +152543,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/179 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/179 (19 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/180 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152484,7 +152576,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/180 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/180 (19 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/181 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152517,7 +152609,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/181 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/181 (19 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/182 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152550,7 +152642,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/182 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/182 (18 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/183 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152583,7 +152675,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/183 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/183 (18 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/184 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152616,7 +152708,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/184 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/184 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/185 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152649,7 +152741,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/185 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/185 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/186 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152682,7 +152774,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/186 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/186 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/187 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152715,7 +152807,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/187 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/187 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/188 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152748,7 +152840,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/188 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/188 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/189 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152781,7 +152873,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/189 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/189 (17 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/190 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152814,7 +152906,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/190 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/190 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/191 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152847,8 +152939,8 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/191 (10 ms) -60: [----------] 192 tests from MoleculeTests/DsspModuleTest (2299 ms total) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/191 (16 ms) +60: [----------] 192 tests from MoleculeTests/DsspModuleTest (4255 ms total) 60: 60: [----------] 3 tests from GyrateTests/GyrateModuleTest 60: [ RUN ] GyrateTests/GyrateModuleTest.Works/0 @@ -152856,20 +152948,20 @@ 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 -60: [ OK ] GyrateTests/GyrateModuleTest.Works/0 (4 ms) +60: [ OK ] GyrateTests/GyrateModuleTest.Works/0 (9 ms) 60: [ RUN ] GyrateTests/GyrateModuleTest.Works/1 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 -60: [ OK ] GyrateTests/GyrateModuleTest.Works/1 (4 ms) +60: [ OK ] GyrateTests/GyrateModuleTest.Works/1 (7 ms) 60: [ RUN ] GyrateTests/GyrateModuleTest.Works/2 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 -60: [ OK ] GyrateTests/GyrateModuleTest.Works/2 (4 ms) -60: [----------] 3 tests from GyrateTests/GyrateModuleTest (12 ms total) +60: [ OK ] GyrateTests/GyrateModuleTest.Works/2 (7 ms) +60: [----------] 3 tests from GyrateTests/GyrateModuleTest (24 ms total) 60: 60: [----------] 96 tests from HBondTests/HbondModuleTest 60: [ RUN ] HBondTests/HbondModuleTest.Works/0 @@ -152889,7 +152981,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/0 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/0 (16 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/1 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -152907,7 +152999,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/1 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/1 (16 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/2 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -152925,7 +153017,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/2 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/2 (16 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/3 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -152943,7 +153035,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/3 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/3 (16 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/4 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -152961,7 +153053,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/4 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/4 (20 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/5 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -152979,7 +153071,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/5 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/5 (21 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/6 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -152997,7 +153089,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/6 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/6 (17 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/7 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153015,7 +153107,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/7 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/7 (15 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/8 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153033,7 +153125,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/8 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/8 (17 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/9 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153051,7 +153143,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/9 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/9 (16 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/10 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153069,7 +153161,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/10 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/10 (14 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/11 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153087,7 +153179,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/11 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/11 (12 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/12 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153105,7 +153197,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/12 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/12 (14 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/13 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153123,7 +153215,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/13 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/13 (14 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/14 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153141,7 +153233,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/14 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/14 (17 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/15 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153159,7 +153251,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/15 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/15 (15 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/16 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153177,7 +153269,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/16 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/16 (15 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/17 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153195,7 +153287,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/17 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/17 (15 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/18 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153213,7 +153305,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/18 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/18 (14 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/19 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153231,7 +153323,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/19 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/19 (14 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/20 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153249,7 +153341,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/20 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/20 (21 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/21 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153267,7 +153359,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/21 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/21 (14 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/22 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153285,7 +153377,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/22 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/22 (12 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/23 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153303,7 +153395,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/23 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/23 (12 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/24 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153321,7 +153413,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/24 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/24 (14 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/25 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153339,7 +153431,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/25 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/25 (13 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/26 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153357,7 +153449,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/26 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/26 (84 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/27 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153375,7 +153467,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/27 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/27 (10 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/28 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153393,7 +153485,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/28 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/28 (10 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/29 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153411,7 +153503,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/29 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/29 (10 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/30 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153429,7 +153521,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/30 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/30 (11 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/31 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153447,7 +153539,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/31 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/31 (10 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/32 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153466,7 +153558,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/32 (33 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/32 (62 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/33 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153485,7 +153577,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/33 (30 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/33 (61 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/34 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153504,7 +153596,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/34 (31 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/34 (253 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/35 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153523,7 +153615,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/35 (30 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/35 (326 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/36 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153542,7 +153634,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/36 (32 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/36 (317 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/37 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153561,7 +153653,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/37 (31 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/37 (156 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/38 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153580,7 +153672,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/38 (32 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/38 (224 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/39 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153599,7 +153691,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/39 (31 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/39 (79 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/40 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153618,7 +153710,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/40 (32 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/40 (75 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/41 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153637,7 +153729,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/41 (31 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/41 (90 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/42 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153656,7 +153748,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/42 (32 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/42 (84 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/43 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153675,7 +153767,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/43 (31 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/43 (85 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/44 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153694,7 +153786,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/44 (32 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/44 (83 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/45 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153713,7 +153805,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/45 (31 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/45 (63 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/46 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153732,7 +153824,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/46 (32 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/46 (74 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/47 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153751,7 +153843,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/47 (31 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/47 (76 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/48 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153771,7 +153863,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/48 (32 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/48 (73 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/49 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153791,7 +153883,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/49 (31 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/49 (247 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/50 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153811,7 +153903,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/50 (32 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/50 (216 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/51 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153831,7 +153923,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/51 (31 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/51 (125 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/52 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153851,7 +153943,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/52 (32 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/52 (80 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/53 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153871,7 +153963,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/53 (31 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/53 (81 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/54 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153891,7 +153983,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/54 (32 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/54 (84 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/55 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153911,7 +154003,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/55 (31 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/55 (79 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/56 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153931,7 +154023,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/56 (32 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/56 (84 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/57 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153951,7 +154043,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/57 (31 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/57 (77 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/58 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153971,7 +154063,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/58 (32 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/58 (81 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/59 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153991,7 +154083,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/59 (32 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/59 (60 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/60 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154011,7 +154103,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/60 (33 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/60 (64 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/61 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154031,7 +154123,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/61 (32 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/61 (59 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/62 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154051,7 +154143,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/62 (33 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/62 (183 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/63 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154071,7 +154163,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/63 (38 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/63 (59 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/64 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154089,7 +154181,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/64 (32 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/64 (59 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/65 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154107,7 +154199,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/65 (32 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/65 (60 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/66 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154125,7 +154217,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/66 (32 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/66 (199 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/67 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154143,7 +154235,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/67 (32 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/67 (60 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/68 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154161,7 +154253,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/68 (33 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/68 (63 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/69 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154179,7 +154271,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/69 (33 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/69 (64 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/70 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154197,7 +154289,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/70 (33 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/70 (64 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/71 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154215,7 +154307,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/71 (33 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/71 (67 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/72 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154233,7 +154325,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/72 (33 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/72 (66 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/73 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154251,7 +154343,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/73 (33 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/73 (64 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/74 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154269,7 +154361,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/74 (34 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/74 (67 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/75 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154287,7 +154379,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/75 (33 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/75 (71 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/76 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154305,7 +154397,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/76 (33 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/76 (68 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/77 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154323,7 +154415,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/77 (33 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/77 (70 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/78 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154341,7 +154433,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/78 (33 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/78 (66 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/79 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154359,7 +154451,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/79 (32 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/79 (69 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/80 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154377,7 +154469,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/80 (31 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/80 (63 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/81 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154395,7 +154487,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/81 (31 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/81 (60 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/82 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154413,7 +154505,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/82 (31 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/82 (366 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/83 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154431,7 +154523,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/83 (31 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/83 (188 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/84 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154449,7 +154541,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/84 (32 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/84 (66 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/85 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154467,7 +154559,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/85 (33 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/85 (70 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/86 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154485,7 +154577,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/86 (36 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/86 (70 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/87 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154503,7 +154595,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/87 (36 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/87 (84 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/88 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154521,7 +154613,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/88 (36 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/88 (71 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/89 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154539,7 +154631,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/89 (38 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/89 (69 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/90 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154557,7 +154649,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/90 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/90 (85 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/91 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154575,7 +154667,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/91 (36 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/91 (67 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/92 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154593,7 +154685,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/92 (36 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/92 (69 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/93 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154611,7 +154703,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/93 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/93 (67 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/94 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154629,7 +154721,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/94 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/94 (69 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/95 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154647,8 +154739,8 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/95 (37 ms) -60: [----------] 96 tests from HBondTests/HbondModuleTest (2620 ms total) +60: [ OK ] HBondTests/HbondModuleTest.Works/95 (68 ms) +60: [----------] 96 tests from HBondTests/HbondModuleTest (7740 ms total) 60: 60: [----------] 4 tests from MoleculeTests/ScatteringModule 60: [ RUN ] MoleculeTests/ScatteringModule.DirectMode/0 @@ -154674,7 +154766,7 @@ 60: DOI: 10.1134/S1027451013060372 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/ScatteringModule.DirectMode/0 (6 ms) +60: [ OK ] MoleculeTests/ScatteringModule.DirectMode/0 (9 ms) 60: [ RUN ] MoleculeTests/ScatteringModule.DirectMode/1 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 60: Last frame 0 time 0.000 @@ -154706,7 +154798,7 @@ 60: DOI: 10.1107/S0567739468000550 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (393 ms) +60: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (347 ms) 60: [ RUN ] MoleculeTests/ScatteringModule.MCMode/0 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 60: Last frame 0 time 0.000 @@ -154730,7 +154822,7 @@ 60: DOI: 10.1134/S1027451013060372 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/ScatteringModule.MCMode/0 (6 ms) +60: [ OK ] MoleculeTests/ScatteringModule.MCMode/0 (9 ms) 60: [ RUN ] MoleculeTests/ScatteringModule.MCMode/1 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 60: Last frame 0 time 0.000 @@ -154762,13 +154854,13 @@ 60: DOI: 10.1107/S0567739468000550 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (44 ms) -60: [----------] 4 tests from MoleculeTests/ScatteringModule (451 ms total) +60: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (76 ms) +60: [----------] 4 tests from MoleculeTests/ScatteringModule (445 ms total) 60: 60: [----------] Global test environment tear-down -60: [==========] 393 tests from 21 test suites ran. (7535 ms total) +60: [==========] 393 tests from 21 test suites ran. (13940 ms total) 60: [ PASSED ] 393 tests. -60/92 Test #60: TrajectoryAnalysisUnitTests ............... Passed 7.56 sec +60/92 Test #60: TrajectoryAnalysisUnitTests ............... Passed 14.01 sec test 61 Start 61: EnergyAnalysisUnitTests @@ -154793,8 +154885,8 @@ 61: 61: 61: Wrote 8 lambda values with 101 samples as 808 dH data blocks to /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/energyanalysis/tests/Testing/Temporary/DhdlTest_ExtractDhdl_dhdl.xvg -61: [ OK ] DhdlTest.ExtractDhdl (5 ms) -61: [----------] 1 test from DhdlTest (5 ms total) +61: [ OK ] DhdlTest.ExtractDhdl (43 ms) +61: [----------] 1 test from DhdlTest (43 ms total) 61: 61: [----------] 1 test from OriresTest 61: [ RUN ] OriresTest.ExtractOrires @@ -154805,8 +154897,8 @@ 61: End your selection with 0 61: Selecting all 7 orientation restraints 61: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Reading energy frame 2 time 0.004 Reading energy frame 3 time 0.006 Reading energy frame 4 time 0.008 Reading energy frame 5 time 0.010 Reading energy frame 6 time 0.012 Reading energy frame 7 time 0.014 Reading energy frame 8 time 0.016 Reading energy frame 9 time 0.018 Reading energy frame 10 time 0.020 Last energy frame read 10 time 0.020 -61: [ OK ] OriresTest.ExtractOrires (6 ms) -61: [----------] 1 test from OriresTest (6 ms total) +61: [ OK ] OriresTest.ExtractOrires (8 ms) +61: [----------] 1 test from OriresTest (8 ms total) 61: 61: [----------] 5 tests from EnergyTest 61: [ RUN ] EnergyTest.ExtractEnergy @@ -154896,7 +154988,7 @@ 61: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 61: Box-Z 2.92457 0.0054 0.0151558 0.0234974 (nm) 61: Volume 25.0162 0.14 0.386769 0.598615 (nm^3) -61: [ OK ] EnergyTest.ExtractEnergyMixed (2 ms) +61: [ OK ] EnergyTest.ExtractEnergyMixed (1 ms) 61: [ RUN ] EnergyTest.ExtractEnergyWithNumberInName 61: Opened /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/tests/ener_numberInName.edr as single precision energy file 61: @@ -154978,7 +155070,7 @@ 61: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 61: 61: Computing shear viscosity using the Einstein relation with 6 start points separated by 0.2 ps -61: [ OK ] ViscosityTest.EinsteinViscosity (52 ms) +61: [ OK ] ViscosityTest.EinsteinViscosity (525 ms) 61: [ RUN ] ViscosityTest.EinsteinViscosityIntegral 61: Opened /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 61: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 @@ -155002,7 +155094,7 @@ 61: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 61: 61: Computing shear viscosity using the Einstein relation with 6 start points separated by 0.2 ps -61: [ OK ] ViscosityTest.EinsteinViscosityIntegral (667 ms) +61: [ OK ] ViscosityTest.EinsteinViscosityIntegral (390 ms) 61: [ RUN ] ViscosityTest.EinsteinViscosityDefaultArguments 61: Opened /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 61: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 @@ -155026,13 +155118,13 @@ 61: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 61: 61: Computing shear viscosity using the Einstein relation with 6 start points separated by 0.2 ps -61: [ OK ] ViscosityTest.EinsteinViscosityDefaultArguments (181 ms) -61: [----------] 3 tests from ViscosityTest (901 ms total) +61: [ OK ] ViscosityTest.EinsteinViscosityDefaultArguments (249 ms) +61: [----------] 3 tests from ViscosityTest (1166 ms total) 61: 61: [----------] Global test environment tear-down -61: [==========] 12 tests from 5 test suites ran. (921 ms total) +61: [==========] 12 tests from 5 test suites ran. (1226 ms total) 61: [ PASSED ] 12 tests. -61/92 Test #61: EnergyAnalysisUnitTests ................... Passed 0.93 sec +61/92 Test #61: EnergyAnalysisUnitTests ................... Passed 1.24 sec test 62 Start 62: ToolUnitTests @@ -155072,7 +155164,7 @@ 62: 62: 62: There were 4 NOTEs -62: Setting the LD random seed to -562432965 +62: Setting the LD random seed to 2113912700 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -155102,7 +155194,7 @@ 62: comm-mode = Linear 62: nstcomm = 100 62: bd-fric = 0 -62: ld-seed = -562432965 +62: ld-seed = 2113912700 62: emtol = 10 62: emstep = 0.01 62: niter = 20 @@ -158011,8 +158103,8 @@ 62: [ RUN ] DumpTest.WorksWithTprAndMdpWriting 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) -62: [ OK ] DumpTest.WorksWithTprAndMdpWriting (1 ms) -62: [----------] 2 tests from DumpTest (7 ms total) +62: [ OK ] DumpTest.WorksWithTprAndMdpWriting (2 ms) +62: [----------] 2 tests from DumpTest (9 ms total) 62: 62: [----------] 3 tests from HelpwritingTest 62: [ RUN ] HelpwritingTest.ConvertTprWritesHelp @@ -158051,7 +158143,7 @@ 62: 'ri': residue index 62: 62: > -62: [ OK ] GmxMakeNdx.WritesDefaultProteinIndexGroups (2 ms) +62: [ OK ] GmxMakeNdx.WritesDefaultProteinIndexGroups (3 ms) 62: [ RUN ] GmxMakeNdx.HandlesNoStructureInput 62: Going to read 1 old index file(s) 62: Deducing 22 atoms in the system from indices in the index file @@ -158085,7 +158177,7 @@ 62: Merged two groups with OR: 22 10 -> 22 62: 62: > -62: [ OK ] GmxMakeNdx.HandlesNoStructureInput (0 ms) +62: [ OK ] GmxMakeNdx.HandlesNoStructureInput (2 ms) 62: [ RUN ] GmxMakeNdx.HandlesNotProtein 62: Going to read 1 old index file(s) 62: Deducing 6 atoms in the system from indices in the index file @@ -158135,7 +158227,7 @@ 62: Group is empty 62: 62: > -62: [ OK ] GmxMakeNdx.HandlesEmptyIndexResult (0 ms) +62: [ OK ] GmxMakeNdx.HandlesEmptyIndexResult (1 ms) 62: [ RUN ] GmxMakeNdx.HandlesEmptyIndexFile 62: Going to read 1 old index file(s) 62: Deducing 6 atoms in the system from indices in the index file @@ -158176,7 +158268,7 @@ 62: Splitting group 1 'Water' into residues 62: 62: > -62: [ OK ] GmxMakeNdx.Splitres (0 ms) +62: [ OK ] GmxMakeNdx.Splitres (3 ms) 62: [ RUN ] GmxMakeNdx.Splitat 62: 62: Reading structure file @@ -158199,8 +158291,8 @@ 62: Splitting group 1 'Water' into atoms 62: 62: > -62: [ OK ] GmxMakeNdx.Splitat (0 ms) -62: [----------] 7 tests from GmxMakeNdx (6 ms total) +62: [ OK ] GmxMakeNdx.Splitat (2 ms) +62: [----------] 7 tests from GmxMakeNdx (14 ms total) 62: 62: [----------] 4 tests from ReportMethodsTest 62: @@ -158233,7 +158325,7 @@ 62: 62: 62: There were 4 NOTEs -62: Setting the LD random seed to -71565329 +62: Setting the LD random seed to 1019176447 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -158253,7 +158345,7 @@ 62: [ OK ] ReportMethodsTest.WritesCorrectHeadersUnformatted (0 ms) 62: [ RUN ] ReportMethodsTest.WritesCorrectInformation 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ReportMethodsTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) -62: [ OK ] ReportMethodsTest.WritesCorrectInformation (3 ms) +62: [ OK ] ReportMethodsTest.WritesCorrectInformation (0 ms) 62: [ RUN ] ReportMethodsTest.ToolEndToEndTest 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ReportMethodsTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 62: section: Methods @@ -158266,8 +158358,8 @@ 62: The Cut-off algorithm was used for electrostatic interactions. 62: with a cut-off of 1 nm. 62: A single cut-off of 1.1 nm was used for Van der Waals interactions. -62: [ OK ] ReportMethodsTest.ToolEndToEndTest (0 ms) -62: [----------] 4 tests from ReportMethodsTest (4 ms total) +62: [ OK ] ReportMethodsTest.ToolEndToEndTest (6 ms) +62: [----------] 4 tests from ReportMethodsTest (8 ms total) 62: 62: [----------] 4 tests from ConvertTprTest 62: [ RUN ] ConvertTprTest.ExtendRuntimeExtensionTest @@ -158306,7 +158398,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended_again.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) -62: Setting the LD random seed to -567353922 +62: Setting the LD random seed to -1275992713 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -158356,7 +158448,7 @@ 62: Run end step 200000 62: Run end time 200 ps 62: -62: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (486 ms) +62: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (759 ms) 62: [ RUN ] ConvertTprTest.UntilRuntimeExtensionTest 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.mdp]: @@ -158391,7 +158483,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_extended.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) -62: Setting the LD random seed to -479215621 +62: Setting the LD random seed to -67192003 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -158423,7 +158515,7 @@ 62: Run end step 100000 62: Run end time 100 ps 62: -62: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (391 ms) +62: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (799 ms) 62: [ RUN ] ConvertTprTest.nstepRuntimeExtensionTest 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.mdp]: @@ -158459,7 +158551,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 62: Setting nsteps to 102 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_extended.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) -62: Setting the LD random seed to 616296317 +62: Setting the LD random seed to -1375906 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -158490,7 +158582,7 @@ 62: Run end step 102 62: Run end time 0.102 ps 62: -62: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (346 ms) +62: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (533 ms) 62: [ RUN ] ConvertTprTest.generateVelocitiesTest 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.mdp]: @@ -158525,7 +158617,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_new_velocities.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) -62: Setting the LD random seed to 904689338 +62: Setting the LD random seed to -608813057 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -158539,8 +158631,8 @@ 62: Analysing Protein... 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] ConvertTprTest.generateVelocitiesTest (363 ms) -62: [----------] 4 tests from ConvertTprTest (1588 ms total) +62: [ OK ] ConvertTprTest.generateVelocitiesTest (837 ms) +62: [----------] 4 tests from ConvertTprTest (2929 ms total) 62: 62: [----------] 1 test from ConvertTprNoVelocityTest 62: [ RUN ] ConvertTprNoVelocityTest.refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest @@ -158578,7 +158670,7 @@ 62: 62: There were 4 NOTEs 62: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprNoVelocityTest_refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) -62: Setting the LD random seed to -1140851717 +62: Setting the LD random seed to -4229321 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -158590,8 +158682,8 @@ 62: Analysing Protein... 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] ConvertTprNoVelocityTest.refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest (439 ms) -62: [----------] 1 test from ConvertTprNoVelocityTest (439 ms total) +62: [ OK ] ConvertTprNoVelocityTest.refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest (457 ms) +62: [----------] 1 test from ConvertTprNoVelocityTest (457 ms total) 62: 62: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats 62: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr @@ -158608,7 +158700,7 @@ 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: Select group for output 62: Selected 2: 'SecondWaterMolecule' -62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr (3 ms) +62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr (1 ms) 62: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_tng 62: Will write trr: Trajectory in portable xdr format 62: Group 0 ( System) has 6 elements @@ -158686,7 +158778,7 @@ 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: Select group for output 62: Selected 2: 'SecondWaterMolecule' -62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_g96 (0 ms) +62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_g96 (1 ms) 62: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_trr 62: Will write trr: Trajectory in portable xdr format 62: Group 0 ( System) has 6 elements @@ -158778,8 +158870,8 @@ 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: Select group for output 62: Selected 2: 'SecondWaterMolecule' -62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_g96 (0 ms) -62: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (12 ms total) +62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_g96 (1 ms) +62: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (11 ms total) 62: 62: [----------] 30 tests from Works/TrjconvDumpTest 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time__1_00 @@ -158884,7 +158976,7 @@ 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. -62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_1_00 (1 ms) +62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_1_00 (0 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_999999_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 @@ -159145,12 +159237,12 @@ 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_999999_00 (0 ms) -62: [----------] 30 tests from Works/TrjconvDumpTest (19 ms total) +62: [----------] 30 tests from Works/TrjconvDumpTest (15 ms total) 62: 62: [----------] Global test environment tear-down -62: [==========] 63 tests from 8 test suites ran. (3019 ms total) +62: [==========] 63 tests from 8 test suites ran. (4436 ms total) 62: [ PASSED ] 63 tests. -62/92 Test #62: ToolUnitTests ............................. Passed 3.03 sec +62/92 Test #62: ToolUnitTests ............................. Passed 4.46 sec test 63 Start 63: ToolWithLeaksUnitTests @@ -159211,7 +159303,7 @@ 63: Reduced ilist LJ14 from 399 to 107 entries 63: Reduced block excls from 156 to 75 index-, 1828 to 635 a-entries 63: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_selectIndexTest_extended.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) -63: Setting the LD random seed to -185473 +63: Setting the LD random seed to -538312985 63: 63: Generated 330891 of the 330891 non-bonded parameter combinations 63: @@ -159226,8 +159318,8 @@ 63: 63: This run will generate roughly 0 Mb of data 63: Selected 2: 'Protein-H' -63: [ OK ] ConvertTprTest.selectIndexTest (470 ms) -63: [----------] 1 test from ConvertTprTest (470 ms total) +63: [ OK ] ConvertTprTest.selectIndexTest (431 ms) +63: [----------] 1 test from ConvertTprTest (431 ms total) 63: 63: [----------] 1 test from ConvertTprNoVelocityTest 63: [ RUN ] ConvertTprNoVelocityTest.selectIndexTestWithoutVelocity @@ -159284,7 +159376,7 @@ 63: Reduced ilist LJ14 from 399 to 107 entries 63: Reduced block excls from 156 to 75 index-, 1828 to 635 a-entries 63: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprNoVelocityTest_selectIndexTestWithoutVelocity_extended.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) -63: Setting the LD random seed to 1073741118 +63: Setting the LD random seed to -822527489 63: 63: Generated 330891 of the 330891 non-bonded parameter combinations 63: @@ -159297,13 +159389,13 @@ 63: 63: This run will generate roughly 0 Mb of data 63: Selected 2: 'Protein-H' -63: [ OK ] ConvertTprNoVelocityTest.selectIndexTestWithoutVelocity (307 ms) -63: [----------] 1 test from ConvertTprNoVelocityTest (307 ms total) +63: [ OK ] ConvertTprNoVelocityTest.selectIndexTestWithoutVelocity (430 ms) +63: [----------] 1 test from ConvertTprNoVelocityTest (430 ms total) 63: 63: [----------] Global test environment tear-down -63: [==========] 2 tests from 2 test suites ran. (777 ms total) +63: [==========] 2 tests from 2 test suites ran. (862 ms total) 63: [ PASSED ] 2 tests. -63/92 Test #63: ToolWithLeaksUnitTests .................... Passed 0.79 sec +63/92 Test #63: ToolWithLeaksUnitTests .................... Passed 0.88 sec test 64 Start 64: FileIOTests @@ -159330,10 +159422,10 @@ 64: 64: [----------] 2 tests from FileMD5Test 64: [ RUN ] FileMD5Test.CanComputeMD5 -64: [ OK ] FileMD5Test.CanComputeMD5 (1 ms) +64: [ OK ] FileMD5Test.CanComputeMD5 (54 ms) 64: [ RUN ] FileMD5Test.ReturnsErrorIfFileModeIsWrong 64: [ OK ] FileMD5Test.ReturnsErrorIfFileModeIsWrong (0 ms) -64: [----------] 2 tests from FileMD5Test (1 ms total) +64: [----------] 2 tests from FileMD5Test (55 ms total) 64: 64: [----------] 4 tests from FileTypeTest 64: [ RUN ] FileTypeTest.CorrectValueForEmptyString @@ -159367,8 +159459,8 @@ 64: Converted a 4x3 matrix with 4 levels to reals 64: [ OK ] MatioTest.CanConvertToNewRealMatrix (0 ms) 64: [ RUN ] MatioTest.CanReadSingleMatrixAfterWriting -64: 33% 66%100% 33% 66%100%[ OK ] MatioTest.CanReadSingleMatrixAfterWriting (1 ms) -64: [----------] 4 tests from MatioTest (2 ms total) +64: 33% 66%100% 33% 66%100%[ OK ] MatioTest.CanReadSingleMatrixAfterWriting (2 ms) +64: [----------] 4 tests from MatioTest (3 ms total) 64: 64: [----------] 3 tests from MrcSerializer 64: [ RUN ] MrcSerializer.DefaultHeaderValuesAreSet @@ -159387,7 +159479,7 @@ 64: [ RUN ] MrcDensityMap.ReadsCoordinateTransformationFromFile 64: [ OK ] MrcDensityMap.ReadsCoordinateTransformationFromFile (0 ms) 64: [ RUN ] MrcDensityMap.ReadsDensityDataFromFile -64: [ OK ] MrcDensityMap.ReadsDensityDataFromFile (0 ms) +64: [ OK ] MrcDensityMap.ReadsDensityDataFromFile (1 ms) 64: [----------] 4 tests from MrcDensityMap (1 ms total) 64: 64: [----------] 8 tests from MrcDensityMapHeaderTest @@ -160238,9 +160330,9 @@ 64: [----------] 4 tests from XvgReadTimeSeries/XvgioTest (0 ms total) 64: 64: [----------] Global test environment tear-down -64: [==========] 421 tests from 17 test suites ran. (12 ms total) +64: [==========] 421 tests from 17 test suites ran. (67 ms total) 64: [ PASSED ] 421 tests. -64/92 Test #64: FileIOTests ............................... Passed 0.03 sec +64/92 Test #64: FileIOTests ............................... Passed 0.09 sec test 65 Start 65: SelectionUnitTests @@ -160323,23 +160415,23 @@ 65: 65: [----------] 15 tests from NeighborhoodSearchTest 65: [ RUN ] NeighborhoodSearchTest.SimpleSearch -65: [ OK ] NeighborhoodSearchTest.SimpleSearch (10 ms) +65: [ OK ] NeighborhoodSearchTest.SimpleSearch (14 ms) 65: [ RUN ] NeighborhoodSearchTest.SimpleSearchXY -65: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (10 ms) +65: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (16 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSearchBox -65: [ OK ] NeighborhoodSearchTest.GridSearchBox (1 ms) +65: [ OK ] NeighborhoodSearchTest.GridSearchBox (2 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSearchTriclinic -65: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (5 ms) +65: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (8 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSearch2DPBC -65: [ OK ] NeighborhoodSearchTest.GridSearch2DPBC (2 ms) +65: [ OK ] NeighborhoodSearchTest.GridSearch2DPBC (4 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSearchNoPBC -65: [ OK ] NeighborhoodSearchTest.GridSearchNoPBC (0 ms) +65: [ OK ] NeighborhoodSearchTest.GridSearchNoPBC (1 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSearchXYBox -65: [ OK ] NeighborhoodSearchTest.GridSearchXYBox (1 ms) +65: [ OK ] NeighborhoodSearchTest.GridSearchXYBox (2 ms) 65: [ RUN ] NeighborhoodSearchTest.SimpleSelfPairsSearch 65: [ OK ] NeighborhoodSearchTest.SimpleSelfPairsSearch (0 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSelfPairsSearch -65: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (24 ms) +65: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (42 ms) 65: [ RUN ] NeighborhoodSearchTest.HandlesConcurrentSearches 65: [ OK ] NeighborhoodSearchTest.HandlesConcurrentSearches (0 ms) 65: [ RUN ] NeighborhoodSearchTest.HandlesNoPBC @@ -160349,10 +160441,10 @@ 65: [ RUN ] NeighborhoodSearchTest.HandlesSkippingPairs 65: [ OK ] NeighborhoodSearchTest.HandlesSkippingPairs (0 ms) 65: [ RUN ] NeighborhoodSearchTest.SimpleSearchExclusions -65: [ OK ] NeighborhoodSearchTest.SimpleSearchExclusions (2 ms) +65: [ OK ] NeighborhoodSearchTest.SimpleSearchExclusions (3 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSearchExclusions 65: [ OK ] NeighborhoodSearchTest.GridSearchExclusions (0 ms) -65: [----------] 15 tests from NeighborhoodSearchTest (61 ms total) +65: [----------] 15 tests from NeighborhoodSearchTest (98 ms total) 65: 65: [----------] 13 tests from PositionCalculationTest 65: [ RUN ] PositionCalculationTest.ComputesAtomPositions @@ -160450,7 +160542,7 @@ 65: [ OK ] SelectionCollectionTest.CanCopyEmptyCollection (0 ms) 65: [ RUN ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately 65: [ OK ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately (0 ms) -65: [----------] 33 tests from SelectionCollectionTest (9 ms total) +65: [----------] 33 tests from SelectionCollectionTest (11 ms total) 65: 65: [----------] 14 tests from SelectionCollectionInteractiveTest 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesBasicInput @@ -160481,7 +160573,7 @@ 65: [ OK ] SelectionCollectionInteractiveTest.HandlesNoninteractiveInput (0 ms) 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively 65: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively (0 ms) -65: [----------] 14 tests from SelectionCollectionInteractiveTest (4 ms total) +65: [----------] 14 tests from SelectionCollectionInteractiveTest (5 ms total) 65: 65: [----------] 70 tests from SelectionCollectionDataTest 65: [ RUN ] SelectionCollectionDataTest.HandlesAllNone @@ -160523,7 +160615,7 @@ 65: [ RUN ] SelectionCollectionDataTest.HandlesSameResidueName 65: [ OK ] SelectionCollectionDataTest.HandlesSameResidueName (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesPositionKeywords -65: [ OK ] SelectionCollectionDataTest.HandlesPositionKeywords (0 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesPositionKeywords (1 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesDistanceKeyword 65: [ OK ] SelectionCollectionDataTest.HandlesDistanceKeyword (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesMinDistanceKeyword @@ -160531,15 +160623,15 @@ 65: [ RUN ] SelectionCollectionDataTest.HandlesWithinKeyword 65: [ OK ] SelectionCollectionDataTest.HandlesWithinKeyword (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword -65: [ OK ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword (1 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword (2 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesPermuteModifier -65: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (0 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (1 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesPlusModifier -65: [ OK ] SelectionCollectionDataTest.HandlesPlusModifier (0 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesPlusModifier (1 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesMergeModifier 65: [ OK ] SelectionCollectionDataTest.HandlesMergeModifier (1 ms) 65: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndCharges -65: [ OK ] SelectionCollectionDataTest.ComputesMassesAndCharges (0 ms) +65: [ OK ] SelectionCollectionDataTest.ComputesMassesAndCharges (1 ms) 65: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology 65: [ OK ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets @@ -160551,7 +160643,7 @@ 65: [ RUN ] SelectionCollectionDataTest.HandlesIndexGroupsInSelectionsDelayed 65: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelectionsDelayed (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections -65: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections (0 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections (1 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelectionsDelayed 65: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelectionsDelayed (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositions @@ -160587,13 +160679,13 @@ 65: [ RUN ] SelectionCollectionDataTest.HandlesKeywordOfPositionsInArithmetic 65: [ OK ] SelectionCollectionDataTest.HandlesKeywordOfPositionsInArithmetic (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesNumericComparisons -65: [ OK ] SelectionCollectionDataTest.HandlesNumericComparisons (0 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesNumericComparisons (1 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesArithmeticExpressions -65: [ OK ] SelectionCollectionDataTest.HandlesArithmeticExpressions (0 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesArithmeticExpressions (1 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesNumericVariables 65: [ OK ] SelectionCollectionDataTest.HandlesNumericVariables (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesComplexNumericVariables -65: [ OK ] SelectionCollectionDataTest.HandlesComplexNumericVariables (0 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesComplexNumericVariables (1 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesPositionVariables 65: [ OK ] SelectionCollectionDataTest.HandlesPositionVariables (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesPositionVariableInModifier @@ -160617,14 +160709,14 @@ 65: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups2 65: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups2 (0 ms) 65: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation -65: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation (0 ms) +65: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation (1 ms) 65: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation 65: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation (1 ms) 65: [ RUN ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent -65: [ OK ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent (0 ms) +65: [ OK ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent (1 ms) 65: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation 65: [ OK ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation (1 ms) -65: [----------] 70 tests from SelectionCollectionDataTest (38 ms total) +65: [----------] 70 tests from SelectionCollectionDataTest (57 ms total) 65: 65: [----------] 17 tests from SelectionOptionTest 65: [ RUN ] SelectionOptionTest.ParsesSimpleSelection @@ -160661,7 +160753,7 @@ 65: [ OK ] SelectionOptionTest.HandlesDelayedOptionalSelection (0 ms) 65: [ RUN ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster 65: [ OK ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster (0 ms) -65: [----------] 17 tests from SelectionOptionTest (4 ms total) +65: [----------] 17 tests from SelectionOptionTest (3 ms total) 65: 65: [----------] 9 tests from SelectionFileOptionTest 65: [ RUN ] SelectionFileOptionTest.HandlesSingleSelectionOptionFromFile @@ -160685,9 +160777,9 @@ 65: [----------] 9 tests from SelectionFileOptionTest (2 ms total) 65: 65: [----------] Global test environment tear-down -65: [==========] 201 tests from 11 test suites ran. (127 ms total) +65: [==========] 201 tests from 11 test suites ran. (185 ms total) 65: [ PASSED ] 201 tests. -65/92 Test #65: SelectionUnitTests ........................ Passed 0.14 sec +65/92 Test #65: SelectionUnitTests ........................ Passed 0.27 sec test 66 Start 66: MdrunOutputTests @@ -160698,8 +160790,8 @@ 66: [----------] Global test environment set-up. 66: [----------] 1 test from MdrunTest 66: [ RUN ] MdrunTest.WritesHelp -66: [ OK ] MdrunTest.WritesHelp (35 ms) -66: [----------] 1 test from MdrunTest (35 ms total) +66: [ OK ] MdrunTest.WritesHelp (45 ms) +66: [----------] 1 test from MdrunTest (45 ms total) 66: 66: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput 66: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 @@ -160719,7 +160811,7 @@ 66: 66: 66: There were 2 NOTEs -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI thread @@ -160732,7 +160824,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc2' 66: 1 steps, 0.0 ps. -66: Setting the LD random seed to -732086409 +66: Setting the LD random seed to -688390151 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: @@ -160755,9 +160847,9 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 1.645 0.823 200.0 +66: Time: 3.098 1.549 200.0 66: (ns/day) (hour/ns) -66: Performance: 0.210 114.278 +66: Performance: 0.112 215.173 66: Reading frame 0 time 0.000 66: # Atoms 6 66: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -160772,7 +160864,7 @@ 66: Forces 0 66: Box 2 0.001 66: Checking file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0.xtc -66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (848 ms) +66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (1668 ms) 66: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 66: Generating 1-4 interactions: fudge = 0.5 66: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -160790,7 +160882,7 @@ 66: 66: 66: There were 2 NOTEs -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI thread @@ -160803,7 +160895,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc2' 66: 1 steps, 0.0 ps. -66: Setting the LD random seed to -672399369 +66: Setting the LD random seed to -1074082348 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: @@ -160826,9 +160918,9 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 1.390 0.695 200.0 +66: Time: 2.413 1.206 200.0 66: (ns/day) (hour/ns) -66: Performance: 0.249 96.537 +66: Performance: 0.143 167.564 66: Reading frame 0 time 0.000 66: # Atoms 6 66: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -160843,7 +160935,7 @@ 66: Forces 0 66: Box 2 0.001 66: Checking file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_1.xtc -66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (700 ms) +66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (1339 ms) 66: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 66: Generating 1-4 interactions: fudge = 0.5 66: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -160861,7 +160953,7 @@ 66: 66: 66: There were 2 NOTEs -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI thread @@ -160874,7 +160966,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc2' 66: 1 steps, 0.0 ps. -66: Setting the LD random seed to -368897 +66: Setting the LD random seed to -2359689 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: @@ -160897,9 +160989,9 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 1.813 0.906 200.0 +66: Time: 2.532 1.266 200.0 66: (ns/day) (hour/ns) -66: Performance: 0.191 125.888 +66: Performance: 0.136 175.858 66: Reading frame 0 time 0.000 66: # Atoms 3 66: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -160914,8 +161006,8 @@ 66: Forces 0 66: Box 2 0.001 66: Checking file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_2.xtc -66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (911 ms) -66: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (2460 ms total) +66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (1356 ms) +66: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (4364 ms total) 66: 66: [----------] 2 tests from Argon12/OutputFiles 66: [ RUN ] Argon12/OutputFiles.FilesArePresent/0 @@ -160937,7 +161029,7 @@ 66: 66: 66: There were 3 NOTEs -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI thread @@ -160969,10 +161061,10 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 2.744 1.372 200.0 +66: Time: 2.124 1.062 200.0 66: (ns/day) (hour/ns) -66: Performance: 1.070 22.420 -66: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (1549 ms) +66: Performance: 1.383 17.354 +66: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (1221 ms) 66: [ RUN ] Argon12/OutputFiles.FilesArePresent/1 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_1_input.mdp]: @@ -160992,7 +161084,7 @@ 66: 66: 66: There were 3 NOTEs -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI thread @@ -161024,11 +161116,11 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 4.637 2.318 200.0 +66: Time: 1.368 0.684 200.0 66: (ns/day) (hour/ns) -66: Performance: 0.634 37.882 -66: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (2323 ms) -66: [----------] 2 tests from Argon12/OutputFiles (3873 ms total) +66: Performance: 2.148 11.175 +66: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (690 ms) +66: [----------] 2 tests from Argon12/OutputFiles (1911 ms total) 66: 66: [----------] 3 tests from MdrunCanWrite/Trajectories 66: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 @@ -161041,7 +161133,7 @@ 66: 66: 66: There was 1 NOTE -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_Trajectories_ThatDifferInNstxout_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 66: Changing nstlist from 10 to 40, rlist from 1.034 to 1.183 66: @@ -161055,7 +161147,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 6 steps, 0.0 ps. -66: Setting the LD random seed to -43291793 +66: Setting the LD random seed to 1005026271 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -161078,10 +161170,10 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 1.900 0.950 200.0 +66: Time: 0.394 0.197 199.9 66: (ns/day) (hour/ns) -66: Performance: 0.637 37.698 -66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (1089 ms) +66: Performance: 3.067 7.826 +66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (227 ms) 66: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 66: Number of degrees of freedom in T-Coupling group System is 12.00 66: @@ -161092,7 +161184,7 @@ 66: 66: 66: There was 1 NOTE -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_Trajectories_ThatDifferInNstxout_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 66: Changing nstlist from 10 to 40, rlist from 1.034 to 1.183 66: @@ -161106,7 +161198,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 6 steps, 0.0 ps. -66: Setting the LD random seed to -69469201 +66: Setting the LD random seed to 725868537 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -161129,10 +161221,10 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 1.897 0.949 200.0 +66: Time: 1.050 0.525 200.0 66: (ns/day) (hour/ns) -66: Performance: 0.638 37.646 -66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (954 ms) +66: Performance: 1.152 20.839 +66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (606 ms) 66: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 66: Number of degrees of freedom in T-Coupling group System is 12.00 66: @@ -161143,7 +161235,7 @@ 66: 66: 66: There was 1 NOTE -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_Trajectories_ThatDifferInNstxout_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 66: Changing nstlist from 10 to 40, rlist from 1.034 to 1.183 66: @@ -161157,7 +161249,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 6 steps, 0.0 ps. -66: Setting the LD random seed to -18875409 +66: Setting the LD random seed to 2147319799 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -161180,11 +161272,11 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 1.322 0.661 200.0 +66: Time: 1.238 0.619 200.0 66: (ns/day) (hour/ns) -66: Performance: 0.915 26.233 -66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (668 ms) -66: [----------] 3 tests from MdrunCanWrite/Trajectories (2712 ms total) +66: Performance: 0.977 24.565 +66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (769 ms) +66: [----------] 3 tests from MdrunCanWrite/Trajectories (1603 ms total) 66: 66: [----------] 3 tests from MdrunCanWrite/NptTrajectories 66: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 @@ -161197,7 +161289,7 @@ 66: 66: 66: There was 1 NOTE -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 66: Changing nstlist from 10 to 40, rlist from 1.034 to 1.183 66: @@ -161211,7 +161303,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 2 steps, 0.0 ps. -66: Setting the LD random seed to -90509585 +66: Setting the LD random seed to -10753 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -161234,10 +161326,10 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 1.077 0.538 200.0 +66: Time: 1.095 0.548 200.0 66: (ns/day) (hour/ns) -66: Performance: 0.482 49.842 -66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (635 ms) +66: Performance: 0.473 50.718 +66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (557 ms) 66: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 66: 66: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_1_input.mdp]: @@ -161256,7 +161348,7 @@ 66: There was 1 NOTE 66: 66: There was 1 WARNING -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 66: Changing nstlist from 10 to 40, rlist from 1.034 to 1.183 66: @@ -161270,7 +161362,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 2 steps, 0.0 ps. -66: Setting the LD random seed to -12615753 +66: Setting the LD random seed to -806354945 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -161293,10 +161385,10 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 1.283 0.642 200.0 +66: Time: 0.216 0.108 199.9 66: (ns/day) (hour/ns) -66: Performance: 0.404 59.406 -66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (862 ms) +66: Performance: 2.404 9.984 +66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (117 ms) 66: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 66: Number of degrees of freedom in T-Coupling group System is 12.00 66: @@ -161307,7 +161399,7 @@ 66: 66: 66: There was 1 NOTE -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 66: Changing nstlist from 10 to 40, rlist from 1.034 to 1.183 66: @@ -161321,7 +161413,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 2 steps, 0.0 ps. -66: Setting the LD random seed to -1452802052 +66: Setting the LD random seed to -23265419 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -161344,16 +161436,16 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 1.796 0.898 200.0 +66: Time: 0.036 0.018 199.1 66: (ns/day) (hour/ns) -66: Performance: 0.289 83.150 -66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (1047 ms) -66: [----------] 3 tests from MdrunCanWrite/NptTrajectories (2545 ms total) +66: Performance: 14.493 1.656 +66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (28 ms) +66: [----------] 3 tests from MdrunCanWrite/NptTrajectories (703 ms total) 66: 66: [----------] Global test environment tear-down -66: [==========] 12 tests from 5 test suites ran. (11709 ms total) +66: [==========] 12 tests from 5 test suites ran. (8787 ms total) 66: [ PASSED ] 12 tests. -66/92 Test #66: MdrunOutputTests .......................... Passed 11.72 sec +66/92 Test #66: MdrunOutputTests .......................... Passed 8.81 sec test 67 Start 67: MdrunModulesTests @@ -161366,7 +161458,7 @@ 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct 67: Number of degrees of freedom in T-Coupling group rest is 33.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProduct.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 67: Using 1 MPI thread 67: Using 2 OpenMP threads @@ -161391,18 +161483,18 @@ 67: Maximum force = 4.50998690851897e+03 on atom 3 67: Norm of force = 1.68168494163492e+03 67: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProduct.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -55706705 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -68026667 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (6 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (13 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation 67: Number of degrees of freedom in T-Coupling group rest is 33.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslation.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 67: Using 1 MPI thread 67: Using 2 OpenMP threads @@ -161427,22 +161519,22 @@ 67: Maximum force = 7.39548334240075e+03 on atom 2 67: Norm of force = 2.78250777177324e+03 67: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslation.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -590365 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -541929601 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (5 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (8 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff 67: 67: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff (5 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff (9 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix 67: Number of degrees of freedom in T-Coupling group rest is 33.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 67: Overriding nsteps with value passed on the command line: 4 steps 67: @@ -161469,22 +161561,22 @@ 67: Maximum force = 6.13219949575544e+03 on atom 2 67: Norm of force = 1.77021426574818e+03 67: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to -67340291 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to -872546561 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (5 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (16 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff 67: 67: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff (5 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff (12 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix 67: Number of degrees of freedom in T-Coupling group rest is 33.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 67: Using 1 MPI thread 67: Using 2 OpenMP threads @@ -161509,18 +161601,18 @@ 67: Maximum force = 4.50998690851897e+03 on atom 3 67: Norm of force = 1.68168494163492e+03 67: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -67114210 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -1359597699 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (5 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (13 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy 67: Number of degrees of freedom in T-Coupling group rest is 33.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectForRelativeEntropy.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 67: Using 1 MPI thread 67: Using 2 OpenMP threads @@ -161545,25 +161637,25 @@ 67: Maximum force = 6.78276504921089e+03 on atom 2 67: Norm of force = 1.96088640980697e+03 67: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectForRelativeEntropy.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -69543940 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 1325367294 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (5 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (9 ms) 67: [ RUN ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch 67: 67: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. -67: Setting the LD random seed to -1065473 +67: Setting the LD random seed to -404260993 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -67: [ OK ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch (5 ms) +67: [ OK ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch (11 ms) 67: [ RUN ] DensityFittingTest.CheckpointWorks 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks_input.mdp]: @@ -161578,7 +161670,7 @@ 67: 67: 67: There were 2 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -161591,7 +161683,7 @@ 67: Consider using -pin on (and -pinoffset in case you run multiple jobs). 67: starting mdrun 'Argon' 67: 2 steps, 0.0 ps. -67: Setting the LD random seed to 1073691945 +67: Setting the LD random seed to -69210569 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: @@ -161612,10 +161704,10 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 2.551 1.276 200.0 +67: Time: 0.023 0.012 198.9 67: (ns/day) (hour/ns) -67: Performance: 0.203 118.129 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 22.242 1.079 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 67: Overriding nsteps with value passed on the command line: 4 steps, 0.004 ps 67: Can not increase nstlist because an NVE ensemble is used @@ -161634,12 +161726,12 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 1.340 0.670 200.0 +67: Time: 0.020 0.010 198.6 67: (ns/day) (hour/ns) -67: Performance: 0.645 37.220 +67: Performance: 41.860 0.573 67: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (2062 ms) -67: [----------] 9 tests from DensityFittingTest (2107 ms total) +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (38 ms) +67: [----------] 9 tests from DensityFittingTest (131 ms total) 67: 67: [----------] 4 tests from MimicTest 67: [ RUN ] MimicTest.OneQuantumMol @@ -161664,7 +161756,7 @@ 67: 67: 67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -161680,15 +161772,15 @@ 67: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: -67: NOTE: 22 % of the run time was spent in pair search, +67: NOTE: 26 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.001 0.000 184.2 +67: Time: 0.001 0.000 186.1 67: (ns/day) (hour/ns) -67: Performance: 284.226 0.084 +67: Performance: 251.833 0.095 67: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -11175940 +67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -5275682 67: 67: Generated 10 of the 10 non-bonded parameter combinations 67: @@ -161699,7 +161791,7 @@ 67: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MimicTest.OneQuantumMol (5 ms) +67: [ OK ] MimicTest.OneQuantumMol (23 ms) 67: [ RUN ] MimicTest.AllQuantumMol 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: @@ -161722,7 +161814,7 @@ 67: 67: 67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -161738,15 +161830,15 @@ 67: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: -67: NOTE: 22 % of the run time was spent in pair search, +67: NOTE: 32 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.000 0.000 183.2 +67: Time: 0.001 0.000 189.3 67: (ns/day) (hour/ns) -67: Performance: 331.250 0.072 +67: Performance: 285.570 0.084 67: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -478166071 +67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1442414584 67: 67: Generated 10 of the 10 non-bonded parameter combinations 67: @@ -161757,7 +161849,7 @@ 67: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MimicTest.AllQuantumMol (4 ms) +67: [ OK ] MimicTest.AllQuantumMol (9 ms) 67: [ RUN ] MimicTest.TwoQuantumMol 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: @@ -161780,7 +161872,7 @@ 67: 67: 67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -161796,15 +161888,15 @@ 67: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: -67: NOTE: 17 % of the run time was spent in pair search, +67: NOTE: 28 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.000 0.000 183.8 +67: Time: 0.000 0.000 187.0 67: (ns/day) (hour/ns) -67: Performance: 507.546 0.047 +67: Performance: 351.492 0.068 67: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -304165 +67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 936963515 67: 67: Generated 10 of the 10 non-bonded parameter combinations 67: @@ -161815,7 +161907,7 @@ 67: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MimicTest.TwoQuantumMol (4 ms) +67: [ OK ] MimicTest.TwoQuantumMol (7 ms) 67: [ RUN ] MimicTest.BondCuts 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: @@ -161838,7 +161930,7 @@ 67: 67: 67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -161854,15 +161946,15 @@ 67: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: -67: NOTE: 15 % of the run time was spent in pair search, +67: NOTE: 22 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.001 0.000 191.2 +67: Time: 0.001 0.001 192.6 67: (ns/day) (hour/ns) -67: Performance: 175.151 0.137 +67: Performance: 170.616 0.141 67: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -37770534 +67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -671113221 67: 67: Generated 2211 of the 2211 non-bonded parameter combinations 67: @@ -161881,8 +161973,8 @@ 67: Note that mdrun will redetermine rlist based on the actual pair-list setup 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MimicTest.BondCuts (13 ms) -67: [----------] 4 tests from MimicTest (28 ms total) +67: [ OK ] MimicTest.BondCuts (25 ms) +67: [----------] 4 tests from MimicTest (64 ms total) 67: 67: [----------] 2 tests from WithIntegrator/ImdTest 67: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/0 @@ -161904,7 +161996,7 @@ 67: 67: 67: There were 2 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 67: Changing nstlist from 10 to 25, rlist from 1.077 to 1.248 67: @@ -161921,11 +162013,11 @@ 67: IMD: Pulling from IMD remote is enabled (-imdpull). 67: IMD: Setting port for connection requests to 0. 67: IMD: Setting up incoming socket. -67: IMD: Listening for IMD connection on port 49565. +67: IMD: Listening for IMD connection on port 48609. 67: IMD: -imdwait not set, starting simulation. 67: starting mdrun 'Glycine' 67: 2 steps, 0.0 ps. -67: Setting the LD random seed to -722080722 +67: Setting the LD random seed to -67306185 67: 67: Generated 20503 of the 20503 non-bonded parameter combinations 67: @@ -161948,10 +162040,10 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.435 0.218 199.9 +67: Time: 0.039 0.020 199.2 67: (ns/day) (hour/ns) -67: Performance: 2.383 10.071 -67: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (322 ms) +67: Performance: 26.447 0.907 +67: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (289 ms) 67: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/1 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_1_input.mdp]: @@ -161970,7 +162062,7 @@ 67: 67: 67: There were 2 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 67: Using 1 MPI thread 67: Using 2 OpenMP threads @@ -161985,7 +162077,7 @@ 67: IMD: Pulling from IMD remote is enabled (-imdpull). 67: IMD: Setting port for connection requests to 0. 67: IMD: Setting up incoming socket. -67: IMD: Listening for IMD connection on port 34073. +67: IMD: Listening for IMD connection on port 38521. 67: IMD: -imdwait not set, starting simulation. 67: 67: Steepest Descents: @@ -161999,9 +162091,9 @@ 67: 67: Steepest Descents did not converge to Fmax < 10 in 3 steps. 67: Potential Energy = 1.19770464690297e+03 -67: Maximum force = 1.77948604657897e+04 on atom 9 -67: Norm of force = 7.87328617833981e+03 -67: Setting the LD random seed to -548406026 +67: Maximum force = 1.77948604657896e+04 on atom 9 +67: Norm of force = 7.87328617833980e+03 +67: Setting the LD random seed to 1872702679 67: 67: Generated 20503 of the 20503 non-bonded parameter combinations 67: @@ -162010,13 +162102,13 @@ 67: Excluding 3 bonded neighbours molecule type 'Glycine' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (64 ms) -67: [----------] 2 tests from WithIntegrator/ImdTest (387 ms total) +67: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (110 ms) +67: [----------] 2 tests from WithIntegrator/ImdTest (400 ms total) 67: 67: [----------] Global test environment tear-down -67: [==========] 15 tests from 3 test suites ran. (2591 ms total) +67: [==========] 15 tests from 3 test suites ran. (778 ms total) 67: [ PASSED ] 15 tests. -67/92 Test #67: MdrunModulesTests ......................... Passed 2.71 sec +67/92 Test #67: MdrunModulesTests ......................... Passed 0.80 sec test 68 Start 68: MdrunIOTests @@ -162047,7 +162139,7 @@ 68: 68: 68: There were 3 NOTEs -68: Setting the LD random seed to -33816577 +68: Setting the LD random seed to 1320107647 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -162066,7 +162158,7 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] GromppTest.EmptyMdpFileWorks (3 ms) +68: [ OK ] GromppTest.EmptyMdpFileWorks (7 ms) 68: [ RUN ] GromppTest.SimulatedAnnealingWorks 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorks_input.mdp]: @@ -162094,7 +162186,7 @@ 68: 68: 68: There were 3 NOTEs -68: Setting the LD random seed to -1107296321 +68: Setting the LD random seed to -19204105 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -162113,7 +162205,7 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] GromppTest.SimulatedAnnealingWorks (2 ms) +68: [ OK ] GromppTest.SimulatedAnnealingWorks (4 ms) 68: [ RUN ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorksWithMultipleGroups_input.mdp]: @@ -162147,7 +162239,7 @@ 68: 68: 68: There were 3 NOTEs -68: Setting the LD random seed to 2013118447 +68: Setting the LD random seed to 2147475132 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -162166,9 +162258,9 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (2 ms) +68: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (3 ms) 68: [ RUN ] GromppTest.DeathTestHandlesNoMaxwarnError -68: Setting the LD random seed to -872714838 +68: Setting the LD random seed to -1108062243 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -162187,7 +162279,7 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] GromppTest.DeathTestHandlesNoMaxwarnError (5 ms) +68: [ OK ] GromppTest.DeathTestHandlesNoMaxwarnError (9 ms) 68: [ RUN ] GromppTest.HandlesMaxwarn 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_HandlesMaxwarn_input.mdp]: @@ -162211,7 +162303,7 @@ 68: There were 2 NOTEs 68: 68: There was 1 WARNING -68: Setting the LD random seed to 1861483253 +68: Setting the LD random seed to -1342177415 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -162230,7 +162322,7 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] GromppTest.HandlesMaxwarn (2 ms) +68: [ OK ] GromppTest.HandlesMaxwarn (5 ms) 68: [ RUN ] GromppTest.MaxwarnShouldBePositive 68: [ OK ] GromppTest.MaxwarnShouldBePositive (0 ms) 68: [ RUN ] GromppTest.ValidTransformationCoord @@ -162261,7 +162353,7 @@ 68: 2 3 2 0.613 nm 0.000 nm 68: 68: There were 3 NOTEs -68: Setting the LD random seed to 1874065791 +68: Setting the LD random seed to 801031529 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -162280,7 +162372,7 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] GromppTest.ValidTransformationCoord (3 ms) +68: [ OK ] GromppTest.ValidTransformationCoord (5 ms) 68: [ RUN ] GromppTest.InvalidTransformationCoord 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_InvalidTransformationCoord_input.mdp]: @@ -162306,7 +162398,7 @@ 68: 1 3 5 68: 2 3 2 0.613 nm 0.000 nm 68: 1 3 5 -68: 2 3 2 Setting the LD random seed to 803141307 +68: 2 3 2 Setting the LD random seed to -4210690 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -162323,9 +162415,9 @@ 68: Set rlist, assuming 4x4 atom pair-list, to 1.072 nm, buffer size 0.072 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup -68: [ OK ] GromppTest.InvalidTransformationCoord (3 ms) +68: [ OK ] GromppTest.InvalidTransformationCoord (4 ms) 68: [ RUN ] GromppTest.RejectCRescaleAndAnisotropic -68: Setting the LD random seed to -269005718 +68: Setting the LD random seed to -1073807450 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -162334,8 +162426,8 @@ 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc-and-methanol.gro' -68: [ OK ] GromppTest.RejectCRescaleAndAnisotropic (5 ms) -68: [----------] 9 tests from GromppTest (30 ms total) +68: [ OK ] GromppTest.RejectCRescaleAndAnisotropic (13 ms) +68: [----------] 9 tests from GromppTest (55 ms total) 68: 68: [----------] 6 tests from MdrunTerminationTest 68: [ RUN ] MdrunTerminationTest.CheckpointRestartAppendsByDefault @@ -162349,7 +162441,7 @@ 68: 68: 68: There was 1 NOTE -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 10 to 40, rlist from 1.035 to 1.179 68: @@ -162363,7 +162455,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to -541073921 +68: Setting the LD random seed to -503906641 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -162386,12 +162478,12 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.019 0.010 199.0 +68: Time: 0.029 0.014 199.1 68: (ns/day) (hour/ns) -68: Performance: 27.246 0.881 +68: Performance: 17.930 1.339 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Setting nsteps to 4 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 10 to 40, rlist from 1.035 to 1.179 68: @@ -162426,10 +162518,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.005 0.003 197.0 +68: Time: 0.012 0.006 198.0 68: (ns/day) (hour/ns) -68: Performance: 94.331 0.254 -68: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (20 ms) +68: Performance: 42.515 0.565 +68: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (38 ms) 68: [ RUN ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -162441,7 +162533,7 @@ 68: 68: 68: There was 1 NOTE -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 10 to 1, rlist from 1.035 to 1 68: @@ -162456,8 +162548,8 @@ 68: starting mdrun 'spc2' 68: 100 steps, 0.1 ps. 68: -68: Step 8: Run time exceeded 0.000 hours, will terminate the run within 200 steps -68: Setting the LD random seed to 2138799095 +68: Step 3: Run time exceeded 0.000 hours, will terminate the run within 200 steps +68: Setting the LD random seed to -570832389 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -162479,16 +162571,16 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 17 % of the run time was spent in pair search, +68: NOTE: 14 % of the run time was spent in pair search, 68: you might want to increase nstlist (this has no effect on accuracy) 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.015 0.007 198.7 +68: Time: 0.042 0.021 199.3 68: (ns/day) (hour/ns) -68: Performance: 1194.438 0.020 +68: Performance: 418.170 0.057 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Setting nsteps to 102 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 10 to 40, rlist from 1.035 to 1.179 68: @@ -162523,10 +162615,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.006 0.003 197.0 +68: Time: 0.018 0.009 198.4 68: (ns/day) (hour/ns) -68: Performance: 89.464 0.268 -68: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (17 ms) +68: Performance: 28.923 0.830 +68: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (48 ms) 68: [ RUN ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -162538,7 +162630,7 @@ 68: 68: 68: There was 1 NOTE -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 10 to 40, rlist from 1.035 to 1.179 68: @@ -162552,7 +162644,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to 1608340279 +68: Setting the LD random seed to -34875665 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -162575,12 +162667,12 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.282 0.141 199.9 +68: Time: 0.021 0.010 198.5 68: (ns/day) (hour/ns) -68: Performance: 1.835 13.080 +68: Performance: 24.711 0.971 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Setting nsteps to 4 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 10 to 40, rlist from 1.035 to 1.179 68: @@ -162615,12 +162707,12 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.011 0.006 198.9 +68: Time: 0.027 0.013 198.8 68: (ns/day) (hour/ns) -68: Performance: 44.837 0.535 +68: Performance: 19.320 1.242 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Setting nsteps to 6 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 10 to 40, rlist from 1.035 to 1.179 68: @@ -162655,12 +162747,12 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.010 0.005 198.7 +68: Time: 0.053 0.027 199.6 68: (ns/day) (hour/ns) -68: Performance: 52.836 0.454 +68: Performance: 9.762 2.458 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Setting nsteps to 8 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 10 to 40, rlist from 1.035 to 1.179 68: @@ -162695,10 +162787,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.013 0.007 199.1 +68: Time: 0.042 0.021 199.5 68: (ns/day) (hour/ns) -68: Performance: 38.408 0.625 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 12.238 1.961 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 10 to 40, rlist from 1.035 to 1.179 68: @@ -162717,10 +162809,10 @@ 68: you might want to increase nstlist (this has no effect on accuracy) 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.000 0.000 177.3 +68: Time: 0.000 0.000 179.6 68: (ns/day) (hour/ns) -68: Performance: 387.581 0.062 -68: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (175 ms) +68: Performance: 330.646 0.073 +68: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (113 ms) 68: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -162732,7 +162824,7 @@ 68: 68: 68: There was 1 NOTE -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 10 to 40, rlist from 1.035 to 1.179 68: @@ -162746,7 +162838,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to -1375994627 +68: Setting the LD random seed to 1589182431 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -162769,12 +162861,12 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.019 0.010 198.9 +68: Time: 0.063 0.031 199.5 68: (ns/day) (hour/ns) -68: Performance: 26.553 0.904 +68: Performance: 8.265 2.904 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Setting nsteps to 4 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 10 to 40, rlist from 1.035 to 1.179 68: @@ -162809,10 +162901,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.011 0.006 198.1 +68: Time: 0.029 0.014 199.0 68: (ns/day) (hour/ns) -68: Performance: 78.128 0.307 -68: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (23 ms) +68: Performance: 29.884 0.803 +68: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (63 ms) 68: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -162824,7 +162916,7 @@ 68: 68: 68: There was 1 NOTE -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 10 to 40, rlist from 1.035 to 1.179 68: @@ -162838,7 +162930,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to -1092858465 +68: Setting the LD random seed to -92975145 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -162861,9 +162953,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.016 0.008 198.7 +68: Time: 0.023 0.011 198.7 68: (ns/day) (hour/ns) -68: Performance: 32.130 0.747 +68: Performance: 22.613 1.061 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Setting nsteps to 4 68: Input file: @@ -162883,7 +162975,7 @@ 68: Run end step 4 68: Run end time 0.004 ps 68: -68: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (13 ms) +68: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (30 ms) 68: [ RUN ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -162895,7 +162987,7 @@ 68: 68: 68: There was 1 NOTE -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 10 to 40, rlist from 1.035 to 1.179 68: @@ -162909,7 +163001,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to -1216495665 +68: Setting the LD random seed to 2145897407 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -162932,12 +163024,12 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.008 0.004 197.5 +68: Time: 0.033 0.016 199.1 68: (ns/day) (hour/ns) -68: Performance: 63.741 0.377 +68: Performance: 15.712 1.527 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Setting nsteps to 4 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 10 to 40, rlist from 1.035 to 1.179 68: @@ -162972,11 +163064,11 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.010 0.005 199.1 +68: Time: 0.022 0.011 199.1 68: (ns/day) (hour/ns) -68: Performance: 53.565 0.448 -68: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (16 ms) -68: [----------] 6 tests from MdrunTerminationTest (266 ms total) +68: Performance: 23.677 1.014 +68: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (44 ms) +68: [----------] 6 tests from MdrunTerminationTest (338 ms total) 68: 68: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks 68: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 @@ -163006,7 +163098,7 @@ 68: 68: 68: There were 4 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -163040,13 +163132,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.014 0.007 198.5 +68: Time: 0.032 0.016 199.2 68: (ns/day) (hour/ns) -68: Performance: 202.265 0.119 +68: Performance: 92.162 0.260 68: trr version: GMX_trn_file (double precision) 68: 68: -68: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (12 ms) +68: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (23 ms) 68: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_1_input.mdp]: @@ -163074,7 +163166,7 @@ 68: 68: 68: There were 4 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -163108,13 +163200,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.013 0.007 199.0 +68: Time: 0.032 0.016 199.0 68: (ns/day) (hour/ns) -68: Performance: 220.202 0.109 +68: Performance: 91.382 0.263 68: 68: -68: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (11 ms) -68: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (24 ms total) +68: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (24 ms) +68: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (48 ms total) 68: 68: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -163154,7 +163246,7 @@ 68: 68: 68: There were 3 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -163201,10 +163293,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.019 0.009 198.9 +68: Time: 0.085 0.043 199.7 68: (ns/day) (hour/ns) -68: Performance: 155.351 0.154 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 34.536 0.695 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -163221,10 +163313,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.014 0.007 199.0 +68: Time: 0.025 0.012 198.3 68: (ns/day) (hour/ns) -68: Performance: 111.798 0.215 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 62.221 0.386 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -163241,13 +163333,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.017 0.008 198.7 +68: Time: 0.034 0.017 199.0 68: (ns/day) (hour/ns) -68: Performance: 91.610 0.262 +68: Performance: 45.186 0.531 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (36 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (90 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -163285,7 +163377,7 @@ 68: 68: 68: There were 3 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -163332,10 +163424,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.694 0.347 200.0 +68: Time: 0.032 0.016 199.2 68: (ns/day) (hour/ns) -68: Performance: 4.233 5.670 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 90.938 0.264 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -163352,10 +163444,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.013 0.007 198.6 +68: Time: 0.029 0.014 198.7 68: (ns/day) (hour/ns) -68: Performance: 114.857 0.209 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 53.651 0.447 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -163372,13 +163464,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.013 0.007 198.9 +68: Time: 0.034 0.017 199.1 68: (ns/day) (hour/ns) -68: Performance: 118.183 0.203 +68: Performance: 44.942 0.534 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (371 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (71 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -163416,7 +163508,7 @@ 68: 68: 68: There were 3 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -163463,10 +163555,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.029 0.014 199.5 +68: Time: 0.054 0.027 199.6 68: (ns/day) (hour/ns) -68: Performance: 101.419 0.237 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 54.213 0.443 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -163483,10 +163575,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.017 0.008 199.5 +68: Time: 0.039 0.020 199.4 68: (ns/day) (hour/ns) -68: Performance: 93.861 0.256 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 39.406 0.609 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -163503,13 +163595,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.017 0.009 199.3 +68: Time: 0.040 0.020 199.1 68: (ns/day) (hour/ns) -68: Performance: 89.141 0.269 +68: Performance: 38.736 0.620 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (43 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (92 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -163547,7 +163639,7 @@ 68: 68: 68: There were 3 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -163594,10 +163686,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.018 0.009 199.6 +68: Time: 0.228 0.114 199.9 68: (ns/day) (hour/ns) -68: Performance: 158.922 0.151 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 12.894 1.861 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -163614,10 +163706,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.015 0.007 199.5 +68: Time: 0.216 0.108 199.9 68: (ns/day) (hour/ns) -68: Performance: 104.298 0.230 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 7.185 3.340 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -163634,13 +163726,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.018 0.009 199.2 +68: Time: 0.037 0.019 199.1 68: (ns/day) (hour/ns) -68: Performance: 85.976 0.279 +68: Performance: 41.703 0.576 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (36 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (260 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -163668,7 +163760,7 @@ 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -163710,10 +163802,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.014 0.007 198.8 +68: Time: 0.027 0.013 199.1 68: (ns/day) (hour/ns) -68: Performance: 214.879 0.112 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 110.280 0.218 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -163729,10 +163821,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.013 0.006 198.7 +68: Time: 0.030 0.015 199.0 68: (ns/day) (hour/ns) -68: Performance: 119.895 0.200 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 51.876 0.463 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -163748,13 +163840,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.013 0.007 199.2 +68: Time: 0.034 0.017 199.2 68: (ns/day) (hour/ns) -68: Performance: 117.995 0.203 +68: Performance: 44.966 0.534 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (30 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (65 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -163782,7 +163874,7 @@ 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.709 to 0.735 68: @@ -163826,10 +163918,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.014 0.007 198.8 +68: Time: 0.031 0.016 199.0 68: (ns/day) (hour/ns) -68: Performance: 208.841 0.115 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 93.458 0.257 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.709 to 0.735 68: @@ -163847,10 +163939,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.012 0.006 198.7 +68: Time: 0.032 0.016 199.0 68: (ns/day) (hour/ns) -68: Performance: 126.019 0.190 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 47.659 0.504 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.709 to 0.735 68: @@ -163868,13 +163960,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.013 0.006 199.1 +68: Time: 0.034 0.017 199.2 68: (ns/day) (hour/ns) -68: Performance: 120.809 0.199 +68: Performance: 45.630 0.526 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (30 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (75 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -163902,7 +163994,7 @@ 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -163948,10 +164040,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.017 0.009 199.1 +68: Time: 0.073 0.036 199.6 68: (ns/day) (hour/ns) -68: Performance: 171.218 0.140 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 40.327 0.595 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -163967,10 +164059,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.018 0.009 199.4 +68: Time: 0.038 0.019 199.3 68: (ns/day) (hour/ns) -68: Performance: 86.017 0.279 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 40.545 0.592 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -163986,13 +164078,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.012 0.006 199.1 +68: Time: 0.034 0.017 199.0 68: (ns/day) (hour/ns) -68: Performance: 126.463 0.190 +68: Performance: 45.153 0.532 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (36 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (108 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -164020,7 +164112,7 @@ 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 68: @@ -164068,10 +164160,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.017 0.008 199.4 +68: Time: 0.039 0.020 199.3 68: (ns/day) (hour/ns) -68: Performance: 174.388 0.138 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 75.198 0.319 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 68: @@ -164089,10 +164181,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.012 0.006 199.2 +68: Time: 0.060 0.030 199.6 68: (ns/day) (hour/ns) -68: Performance: 124.304 0.193 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 25.667 0.935 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 68: @@ -164110,13 +164202,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.015 0.007 198.7 +68: Time: 0.041 0.021 199.3 68: (ns/day) (hour/ns) -68: Performance: 104.777 0.229 +68: Performance: 37.741 0.636 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (34 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (94 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: @@ -164170,7 +164262,7 @@ 68: 68: 68: There were 4 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -164221,10 +164313,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.016 0.008 199.0 +68: Time: 0.030 0.015 198.9 68: (ns/day) (hour/ns) -68: Performance: 182.747 0.131 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 98.672 0.243 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -164241,10 +164333,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.016 0.008 198.9 +68: Time: 0.038 0.019 199.1 68: (ns/day) (hour/ns) -68: Performance: 93.788 0.256 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 41.217 0.582 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -164261,13 +164353,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.034 0.017 199.5 +68: Time: 0.056 0.028 199.5 68: (ns/day) (hour/ns) -68: Performance: 45.760 0.524 +68: Performance: 27.747 0.865 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (47 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (88 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: @@ -164321,7 +164413,7 @@ 68: 68: 68: There were 4 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -164372,10 +164464,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.043 0.021 199.7 +68: Time: 0.033 0.016 199.1 68: (ns/day) (hour/ns) -68: Performance: 68.368 0.351 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 89.759 0.267 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -164392,10 +164484,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.015 0.007 199.2 +68: Time: 0.036 0.018 199.2 68: (ns/day) (hour/ns) -68: Performance: 104.038 0.231 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 42.530 0.564 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -164412,13 +164504,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.016 0.008 198.9 +68: Time: 0.032 0.016 199.1 68: (ns/day) (hour/ns) -68: Performance: 98.531 0.244 +68: Performance: 48.669 0.493 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (66 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (74 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: @@ -164472,7 +164564,7 @@ 68: 68: 68: There were 4 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -164523,10 +164615,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.018 0.009 199.6 +68: Time: 0.037 0.018 199.4 68: (ns/day) (hour/ns) -68: Performance: 159.131 0.151 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 79.428 0.302 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -164543,10 +164635,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.173 0.086 200.0 +68: Time: 0.026 0.013 199.2 68: (ns/day) (hour/ns) -68: Performance: 9.008 2.664 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 60.123 0.399 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -164563,13 +164655,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.055 0.027 199.8 +68: Time: 0.036 0.018 198.9 68: (ns/day) (hour/ns) -68: Performance: 28.308 0.848 +68: Performance: 43.499 0.552 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (142 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (69 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: @@ -164623,7 +164715,7 @@ 68: 68: 68: There were 4 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -164674,10 +164766,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.067 0.034 199.9 +68: Time: 0.035 0.017 199.4 68: (ns/day) (hour/ns) -68: Performance: 43.791 0.548 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 84.527 0.284 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -164694,10 +164786,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.022 0.011 199.7 +68: Time: 0.034 0.017 199.3 68: (ns/day) (hour/ns) -68: Performance: 70.153 0.342 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 46.155 0.520 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -164714,13 +164806,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.017 0.008 199.4 +68: Time: 0.113 0.056 199.7 68: (ns/day) (hour/ns) -68: Performance: 92.501 0.259 +68: Performance: 13.789 1.741 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (64 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (112 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_input.mdp]: @@ -164762,7 +164854,7 @@ 68: 68: 68: There were 3 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -164808,10 +164900,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.015 0.007 199.2 +68: Time: 0.145 0.073 199.8 68: (ns/day) (hour/ns) -68: Performance: 199.230 0.120 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 20.249 1.185 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -164827,10 +164919,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.015 0.008 199.2 +68: Time: 0.057 0.029 199.5 68: (ns/day) (hour/ns) -68: Performance: 100.819 0.238 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 27.059 0.887 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -164846,13 +164938,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.012 0.006 199.0 +68: Time: 0.043 0.022 199.3 68: (ns/day) (hour/ns) -68: Performance: 124.689 0.192 +68: Performance: 36.108 0.665 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (31 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (148 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_input.mdp]: @@ -164894,7 +164986,7 @@ 68: 68: 68: There were 3 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.73 to 0.814 68: @@ -164942,10 +165034,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.013 0.007 199.2 +68: Time: 0.130 0.065 199.8 68: (ns/day) (hour/ns) -68: Performance: 221.413 0.108 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 22.519 1.066 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.73 to 0.814 68: @@ -164963,10 +165055,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.228 0.114 199.9 +68: Time: 0.110 0.055 199.8 68: (ns/day) (hour/ns) -68: Performance: 6.815 3.522 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 14.081 1.704 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.73 to 0.814 68: @@ -164984,13 +165076,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.149 0.075 199.9 +68: Time: 0.053 0.026 199.4 68: (ns/day) (hour/ns) -68: Performance: 10.427 2.302 +68: Performance: 29.530 0.813 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (208 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (172 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_input.mdp]: @@ -165032,7 +165124,7 @@ 68: 68: 68: There were 3 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -165082,10 +165174,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.018 0.009 199.4 +68: Time: 0.034 0.017 199.2 68: (ns/day) (hour/ns) -68: Performance: 160.864 0.149 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 85.973 0.279 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -165101,10 +165193,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.019 0.010 199.4 +68: Time: 0.025 0.013 198.9 68: (ns/day) (hour/ns) -68: Performance: 81.039 0.296 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 61.778 0.388 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -165120,13 +165212,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.016 0.008 199.4 +68: Time: 0.026 0.013 198.7 68: (ns/day) (hour/ns) -68: Performance: 94.176 0.255 +68: Performance: 60.291 0.398 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (40 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (79 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_input.mdp]: @@ -165168,7 +165260,7 @@ 68: 68: 68: There were 3 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 25, rlist from 0.753 to 0.895 68: @@ -165220,10 +165312,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.018 0.009 199.4 +68: Time: 0.030 0.015 199.0 68: (ns/day) (hour/ns) -68: Performance: 164.555 0.146 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 98.731 0.243 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 25, rlist from 0.753 to 0.895 68: @@ -165241,10 +165333,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.016 0.008 199.3 +68: Time: 0.029 0.015 199.2 68: (ns/day) (hour/ns) -68: Performance: 98.761 0.243 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 53.484 0.449 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 25, rlist from 0.753 to 0.895 68: @@ -165262,13 +165354,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.011 0.005 199.1 +68: Time: 0.031 0.015 199.1 68: (ns/day) (hour/ns) -68: Performance: 143.830 0.167 +68: Performance: 50.339 0.477 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (35 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (70 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_input.mdp]: @@ -165346,7 +165438,7 @@ 68: 68: 68: There were 6 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -165419,10 +165511,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.015 0.008 198.9 +68: Time: 0.041 0.021 199.2 68: (ns/day) (hour/ns) -68: Performance: 193.316 0.124 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 71.622 0.335 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -165441,10 +165533,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.020 0.010 199.1 +68: Time: 0.030 0.015 198.8 68: (ns/day) (hour/ns) -68: Performance: 77.805 0.308 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 51.355 0.467 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -165463,13 +165555,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.012 0.006 198.6 +68: Time: 0.031 0.016 198.9 68: (ns/day) (hour/ns) -68: Performance: 131.921 0.182 +68: Performance: 50.146 0.479 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (52 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (107 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_input.mdp]: @@ -165547,7 +165639,7 @@ 68: 68: 68: There were 6 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -165620,10 +165712,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.016 0.008 198.9 +68: Time: 0.030 0.015 199.0 68: (ns/day) (hour/ns) -68: Performance: 187.863 0.128 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 98.486 0.244 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -165642,10 +165734,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.017 0.009 199.1 +68: Time: 0.027 0.014 198.7 68: (ns/day) (hour/ns) -68: Performance: 88.519 0.271 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 57.200 0.420 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -165664,13 +165756,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.026 0.013 199.1 +68: Time: 0.032 0.016 199.0 68: (ns/day) (hour/ns) -68: Performance: 59.458 0.404 +68: Performance: 48.243 0.497 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (53 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (90 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_input.mdp]: @@ -165748,7 +165840,7 @@ 68: 68: 68: There were 6 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -165821,10 +165913,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.787 0.393 200.0 +68: Time: 0.041 0.020 199.3 68: (ns/day) (hour/ns) -68: Performance: 3.733 6.429 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 72.060 0.333 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -165843,10 +165935,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.022 0.011 199.3 +68: Time: 0.039 0.020 199.2 68: (ns/day) (hour/ns) -68: Performance: 71.244 0.337 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 39.538 0.607 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -165865,13 +165957,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.020 0.010 199.2 +68: Time: 0.132 0.066 199.7 68: (ns/day) (hour/ns) -68: Performance: 78.249 0.307 +68: Performance: 11.751 2.042 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (439 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (163 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_input.mdp]: @@ -165949,7 +166041,7 @@ 68: 68: 68: There were 6 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -166022,10 +166114,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.030 0.015 199.4 +68: Time: 0.053 0.026 199.3 68: (ns/day) (hour/ns) -68: Performance: 97.458 0.246 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 55.737 0.431 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -166044,10 +166136,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.014 0.007 198.9 +68: Time: 0.050 0.025 199.3 68: (ns/day) (hour/ns) -68: Performance: 111.226 0.216 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 30.988 0.774 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -166066,13 +166158,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.016 0.008 198.9 +68: Time: 0.028 0.014 198.5 68: (ns/day) (hour/ns) -68: Performance: 94.320 0.254 +68: Performance: 55.158 0.435 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (57 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (129 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_input.mdp]: @@ -166138,7 +166230,7 @@ 68: 68: 68: There were 5 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: @@ -166206,10 +166298,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.020 0.010 199.2 +68: Time: 0.060 0.030 199.5 68: (ns/day) (hour/ns) -68: Performance: 149.612 0.160 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 48.905 0.491 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: @@ -166227,10 +166319,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.152 0.076 199.9 +68: Time: 0.055 0.028 199.2 68: (ns/day) (hour/ns) -68: Performance: 10.242 2.343 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 27.948 0.859 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: @@ -166248,13 +166340,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.014 0.007 198.9 +68: Time: 0.041 0.021 199.2 68: (ns/day) (hour/ns) -68: Performance: 108.143 0.222 +68: Performance: 37.746 0.636 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (170 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (183 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_input.mdp]: @@ -166320,7 +166412,7 @@ 68: 68: 68: There were 5 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 80, rlist from 0.743 to 0.847 68: @@ -166390,10 +166482,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.017 0.009 199.1 +68: Time: 0.032 0.016 199.0 68: (ns/day) (hour/ns) -68: Performance: 169.615 0.141 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 90.120 0.266 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 80, rlist from 0.743 to 0.847 68: @@ -166413,10 +166505,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.019 0.010 199.2 +68: Time: 0.037 0.018 198.9 68: (ns/day) (hour/ns) -68: Performance: 81.140 0.296 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 42.071 0.570 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 80, rlist from 0.743 to 0.846 68: @@ -166436,13 +166528,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.052 0.026 199.7 +68: Time: 0.041 0.021 199.3 68: (ns/day) (hour/ns) -68: Performance: 29.895 0.803 +68: Performance: 37.837 0.634 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (175 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (319 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_input.mdp]: @@ -166508,7 +166600,7 @@ 68: 68: 68: There were 5 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: @@ -166580,10 +166672,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.022 0.011 199.3 +68: Time: 0.031 0.015 198.7 68: (ns/day) (hour/ns) -68: Performance: 130.377 0.184 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 95.113 0.252 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: @@ -166601,10 +166693,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.024 0.012 199.4 +68: Time: 0.029 0.015 198.8 68: (ns/day) (hour/ns) -68: Performance: 63.405 0.379 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 52.623 0.456 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: @@ -166622,13 +166714,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.021 0.010 199.3 +68: Time: 0.045 0.022 199.2 68: (ns/day) (hour/ns) -68: Performance: 75.077 0.320 +68: Performance: 34.648 0.693 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (80 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (147 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_input.mdp]: @@ -166694,7 +166786,7 @@ 68: 68: 68: There were 5 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 25, rlist from 0.725 to 0.797 68: @@ -166768,10 +166860,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.017 0.009 199.0 +68: Time: 0.036 0.018 199.1 68: (ns/day) (hour/ns) -68: Performance: 167.955 0.143 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 81.752 0.294 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 25, rlist from 0.725 to 0.797 68: @@ -166791,10 +166883,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.014 0.007 198.9 +68: Time: 0.041 0.020 199.2 68: (ns/day) (hour/ns) -68: Performance: 111.022 0.216 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 38.123 0.630 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 25, rlist from 0.725 to 0.797 68: @@ -166814,14 +166906,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.020 0.010 199.2 +68: Time: 0.032 0.016 199.0 68: (ns/day) (hour/ns) -68: Performance: 78.174 0.307 +68: Performance: 48.962 0.490 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (94 ms) -68: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (2380 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (189 ms) +68: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (3008 ms total) 68: 68: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -166877,7 +166969,7 @@ 68: 68: 68: There were 4 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -166940,10 +167032,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.027 0.013 199.2 +68: Time: 0.043 0.022 199.1 68: (ns/day) (hour/ns) -68: Performance: 108.952 0.220 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 67.316 0.357 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -166960,10 +167052,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.024 0.012 198.8 +68: Time: 0.065 0.033 199.0 68: (ns/day) (hour/ns) -68: Performance: 64.601 0.372 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 23.636 1.015 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -166980,13 +167072,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.020 0.010 199.0 +68: Time: 0.045 0.023 199.1 68: (ns/day) (hour/ns) -68: Performance: 77.653 0.309 +68: Performance: 34.534 0.695 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (60 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (147 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -167040,7 +167132,7 @@ 68: 68: 68: There were 4 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -167103,10 +167195,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.025 0.013 199.2 +68: Time: 0.048 0.024 199.1 68: (ns/day) (hour/ns) -68: Performance: 114.787 0.209 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 60.820 0.395 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -167123,10 +167215,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.021 0.011 198.6 +68: Time: 0.055 0.027 198.7 68: (ns/day) (hour/ns) -68: Performance: 71.825 0.334 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 28.298 0.848 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -167143,13 +167235,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.020 0.010 199.0 +68: Time: 0.119 0.060 199.7 68: (ns/day) (hour/ns) -68: Performance: 77.369 0.310 +68: Performance: 13.023 1.843 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (58 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (235 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -167203,7 +167295,7 @@ 68: 68: 68: There were 4 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -167266,10 +167358,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.028 0.014 199.6 +68: Time: 0.052 0.026 199.2 68: (ns/day) (hour/ns) -68: Performance: 105.528 0.227 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 56.184 0.427 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -167286,10 +167378,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.024 0.012 199.6 +68: Time: 0.048 0.024 199.4 68: (ns/day) (hour/ns) -68: Performance: 65.167 0.368 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 32.078 0.748 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -167306,13 +167398,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.027 0.013 199.4 +68: Time: 0.049 0.025 198.9 68: (ns/day) (hour/ns) -68: Performance: 58.241 0.412 +68: Performance: 31.265 0.768 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (63 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (131 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -167366,7 +167458,7 @@ 68: 68: 68: There were 4 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -167429,10 +167521,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.032 0.016 199.7 +68: Time: 0.044 0.022 199.4 68: (ns/day) (hour/ns) -68: Performance: 92.034 0.261 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 67.321 0.357 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -167449,10 +167541,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.027 0.013 199.7 +68: Time: 0.052 0.026 199.5 68: (ns/day) (hour/ns) -68: Performance: 58.047 0.413 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 29.889 0.803 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -167469,13 +167561,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.026 0.013 199.4 +68: Time: 0.069 0.034 199.1 68: (ns/day) (hour/ns) -68: Performance: 58.526 0.410 +68: Performance: 22.592 1.062 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (69 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (137 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -167517,7 +167609,7 @@ 68: 68: 68: There were 3 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -167575,10 +167667,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.030 0.015 199.4 +68: Time: 0.042 0.021 198.9 68: (ns/day) (hour/ns) -68: Performance: 96.784 0.248 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 69.935 0.343 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -167594,10 +167686,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.031 0.016 199.1 +68: Time: 0.045 0.023 198.8 68: (ns/day) (hour/ns) -68: Performance: 49.327 0.487 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 34.299 0.700 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -167613,13 +167705,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.022 0.011 199.2 +68: Time: 0.037 0.019 198.9 68: (ns/day) (hour/ns) -68: Performance: 69.329 0.346 +68: Performance: 41.765 0.575 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (85 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (149 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -167661,7 +167753,7 @@ 68: 68: 68: There were 3 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.729 to 0.809 68: @@ -167721,10 +167813,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.021 0.011 199.1 +68: Time: 0.039 0.020 198.9 68: (ns/day) (hour/ns) -68: Performance: 138.649 0.173 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 74.570 0.322 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.729 to 0.809 68: @@ -167742,10 +167834,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.050 0.025 199.4 +68: Time: 0.069 0.034 199.2 68: (ns/day) (hour/ns) -68: Performance: 30.849 0.778 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 22.588 1.063 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.729 to 0.809 68: @@ -167763,13 +167855,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.032 0.016 199.1 +68: Time: 0.099 0.050 199.6 68: (ns/day) (hour/ns) -68: Performance: 48.344 0.496 +68: Performance: 15.648 1.534 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (200 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (398 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -167811,7 +167903,7 @@ 68: 68: 68: There were 3 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -167873,10 +167965,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.020 0.010 199.0 +68: Time: 0.047 0.023 199.1 68: (ns/day) (hour/ns) -68: Performance: 149.388 0.161 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 62.813 0.382 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -167892,10 +167984,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.026 0.013 198.9 +68: Time: 0.057 0.029 198.9 68: (ns/day) (hour/ns) -68: Performance: 60.613 0.396 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 27.191 0.883 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -167911,13 +168003,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.027 0.014 199.3 +68: Time: 0.058 0.029 199.1 68: (ns/day) (hour/ns) -68: Performance: 56.726 0.423 +68: Performance: 26.679 0.900 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (75 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (178 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -167959,7 +168051,7 @@ 68: 68: 68: There were 3 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 20, rlist from 0.751 to 0.848 68: @@ -168023,10 +168115,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.024 0.012 199.2 +68: Time: 0.047 0.023 199.2 68: (ns/day) (hour/ns) -68: Performance: 124.208 0.193 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 62.698 0.383 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 20, rlist from 0.751 to 0.848 68: @@ -168044,10 +168136,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.039 0.020 199.3 +68: Time: 0.038 0.020 187.4 68: (ns/day) (hour/ns) -68: Performance: 39.520 0.607 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 38.773 0.619 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 20, rlist from 0.751 to 0.848 68: @@ -168065,14 +168157,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.025 0.013 199.3 +68: Time: 0.042 0.021 199.1 68: (ns/day) (hour/ns) -68: Performance: 62.089 0.387 +68: Performance: 36.859 0.651 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (88 ms) -68: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (702 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (175 ms) +68: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (1553 ms total) 68: 68: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -168102,7 +168194,7 @@ 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -168148,10 +168240,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.015 0.007 199.1 +68: Time: 0.021 0.011 198.5 68: (ns/day) (hour/ns) -68: Performance: 201.676 0.119 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 136.665 0.176 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -168167,10 +168259,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.018 0.009 199.4 +68: Time: 0.034 0.017 199.0 68: (ns/day) (hour/ns) -68: Performance: 85.085 0.282 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 45.728 0.525 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -168186,13 +168278,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.022 0.011 199.5 +68: Time: 0.036 0.018 199.1 68: (ns/day) (hour/ns) -68: Performance: 70.750 0.339 +68: Performance: 42.956 0.559 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (41 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (74 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -168220,7 +168312,7 @@ 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 68: @@ -168268,10 +168360,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.013 0.006 199.1 +68: Time: 0.028 0.014 198.6 68: (ns/day) (hour/ns) -68: Performance: 231.080 0.104 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 105.620 0.227 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 68: @@ -168289,10 +168381,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.013 0.007 199.1 +68: Time: 0.027 0.014 198.9 68: (ns/day) (hour/ns) -68: Performance: 114.773 0.209 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 57.381 0.418 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 68: @@ -168310,13 +168402,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.013 0.006 199.1 +68: Time: 0.024 0.012 198.8 68: (ns/day) (hour/ns) -68: Performance: 121.852 0.197 +68: Performance: 64.361 0.373 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (28 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (61 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -168354,7 +168446,7 @@ 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 3 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -168400,10 +168492,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.015 0.007 199.2 +68: Time: 0.399 0.199 199.9 68: (ns/day) (hour/ns) -68: Performance: 197.114 0.122 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 7.363 3.260 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -168419,10 +168511,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.012 0.006 199.0 +68: Time: 0.686 0.343 199.9 68: (ns/day) (hour/ns) -68: Performance: 126.067 0.190 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 2.265 10.596 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -168438,13 +168530,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.012 0.006 199.1 +68: Time: 0.065 0.033 199.5 68: (ns/day) (hour/ns) -68: Performance: 126.606 0.190 +68: Performance: 23.865 1.006 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (28 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (617 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -168482,7 +168574,7 @@ 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 3 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 68: @@ -168530,10 +168622,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.014 0.007 199.1 +68: Time: 0.039 0.020 199.3 68: (ns/day) (hour/ns) -68: Performance: 209.944 0.114 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 74.595 0.322 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 68: @@ -168551,10 +168643,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.020 0.010 199.4 +68: Time: 0.033 0.016 199.1 68: (ns/day) (hour/ns) -68: Performance: 79.490 0.302 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 47.171 0.509 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 68: @@ -168572,13 +168664,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.014 0.007 199.2 +68: Time: 0.046 0.023 199.1 68: (ns/day) (hour/ns) -68: Performance: 107.982 0.222 +68: Performance: 33.329 0.720 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (33 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (83 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -168606,7 +168698,7 @@ 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -168652,10 +168744,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.018 0.009 199.4 +68: Time: 0.044 0.022 199.5 68: (ns/day) (hour/ns) -68: Performance: 163.506 0.147 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 66.271 0.362 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -168671,10 +168763,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.017 0.008 199.6 +68: Time: 0.038 0.019 199.4 68: (ns/day) (hour/ns) -68: Performance: 92.941 0.258 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 40.381 0.594 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -168690,13 +168782,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.016 0.008 199.3 +68: Time: 0.034 0.017 199.1 68: (ns/day) (hour/ns) -68: Performance: 94.119 0.255 +68: Performance: 45.712 0.525 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (35 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (82 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -168724,7 +168816,7 @@ 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 68: @@ -168772,10 +168864,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.025 0.013 199.7 +68: Time: 0.050 0.025 199.2 68: (ns/day) (hour/ns) -68: Performance: 115.177 0.208 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 58.272 0.412 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 68: @@ -168793,10 +168885,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.019 0.010 199.6 +68: Time: 0.034 0.017 199.2 68: (ns/day) (hour/ns) -68: Performance: 80.267 0.299 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 45.597 0.526 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 68: @@ -168814,13 +168906,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.029 0.015 199.6 +68: Time: 0.031 0.015 199.1 68: (ns/day) (hour/ns) -68: Performance: 53.383 0.450 +68: Performance: 50.634 0.474 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (49 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (89 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -168848,7 +168940,7 @@ 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -168894,10 +168986,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.019 0.010 199.5 +68: Time: 0.033 0.017 199.4 68: (ns/day) (hour/ns) -68: Performance: 152.354 0.158 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 87.764 0.273 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -168913,10 +169005,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.014 0.007 199.5 +68: Time: 0.027 0.014 199.3 68: (ns/day) (hour/ns) -68: Performance: 109.977 0.218 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 57.173 0.420 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -168932,13 +169024,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.022 0.011 199.5 +68: Time: 0.047 0.024 199.1 68: (ns/day) (hour/ns) -68: Performance: 70.134 0.342 +68: Performance: 32.608 0.736 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (38 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (74 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -168966,7 +169058,7 @@ 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 68: @@ -169014,10 +169106,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.020 0.010 199.6 +68: Time: 0.033 0.017 199.2 68: (ns/day) (hour/ns) -68: Performance: 147.747 0.162 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 88.305 0.272 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 68: @@ -169035,10 +169127,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.018 0.009 199.6 +68: Time: 0.043 0.021 199.5 68: (ns/day) (hour/ns) -68: Performance: 88.642 0.271 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 36.470 0.658 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 68: @@ -169056,14 +169148,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.017 0.008 199.3 +68: Time: 0.063 0.032 199.4 68: (ns/day) (hour/ns) -68: Performance: 92.682 0.259 +68: Performance: 24.671 0.973 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (38 ms) -68: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (294 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (95 ms) +68: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (1178 ms total) 68: 68: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact 68: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -169103,7 +169195,7 @@ 68: 68: 68: There were 3 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -169150,10 +169242,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.013 0.007 198.9 +68: Time: 0.081 0.040 199.6 68: (ns/day) (hour/ns) -68: Performance: 223.428 0.107 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 36.271 0.662 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -169170,10 +169262,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.012 0.006 198.9 +68: Time: 0.024 0.012 198.2 68: (ns/day) (hour/ns) -68: Performance: 128.319 0.187 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 65.320 0.367 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -169190,13 +169282,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.012 0.006 199.0 +68: Time: 0.032 0.016 198.9 68: (ns/day) (hour/ns) -68: Performance: 123.959 0.194 +68: Performance: 47.929 0.501 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (29 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (104 ms) 68: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -169234,7 +169326,7 @@ 68: 68: 68: There were 3 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -169281,10 +169373,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.018 0.009 199.4 +68: Time: 0.216 0.108 199.9 68: (ns/day) (hour/ns) -68: Performance: 166.440 0.144 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 13.581 1.767 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -169301,10 +169393,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.017 0.009 199.6 +68: Time: 0.039 0.020 199.6 68: (ns/day) (hour/ns) -68: Performance: 89.488 0.268 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 39.562 0.607 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -169321,14 +169413,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.020 0.010 199.3 +68: Time: 0.039 0.020 198.9 68: (ns/day) (hour/ns) -68: Performance: 75.958 0.316 +68: Performance: 39.565 0.607 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (37 ms) -68: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (66 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (173 ms) +68: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (277 ms total) 68: 68: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -169358,7 +169450,7 @@ 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -169404,10 +169496,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.019 0.010 199.3 +68: Time: 0.038 0.019 199.2 68: (ns/day) (hour/ns) -68: Performance: 154.405 0.155 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 77.539 0.310 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -169423,10 +169515,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.028 0.014 199.5 +68: Time: 0.026 0.013 198.9 68: (ns/day) (hour/ns) -68: Performance: 55.764 0.430 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 60.069 0.400 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -169442,13 +169534,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.018 0.009 199.3 +68: Time: 0.056 0.028 199.4 68: (ns/day) (hour/ns) -68: Performance: 86.381 0.278 +68: Performance: 27.477 0.873 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (50 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (83 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -169476,7 +169568,7 @@ 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -169522,10 +169614,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.023 0.012 199.5 +68: Time: 0.028 0.014 199.0 68: (ns/day) (hour/ns) -68: Performance: 125.778 0.191 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 103.873 0.231 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -169541,10 +169633,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.032 0.016 199.6 +68: Time: 0.036 0.018 199.1 68: (ns/day) (hour/ns) -68: Performance: 47.898 0.501 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 42.983 0.558 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -169560,13 +169652,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.037 0.018 199.7 +68: Time: 0.028 0.014 198.9 68: (ns/day) (hour/ns) -68: Performance: 42.039 0.571 +68: Performance: 55.856 0.430 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (56 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (67 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -169604,7 +169696,7 @@ 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 3 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -169650,10 +169742,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.040 0.020 199.7 +68: Time: 0.026 0.013 199.1 68: (ns/day) (hour/ns) -68: Performance: 72.651 0.330 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 110.892 0.216 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -169669,10 +169761,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.023 0.012 199.4 +68: Time: 0.041 0.021 199.2 68: (ns/day) (hour/ns) -68: Performance: 67.117 0.358 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 37.713 0.636 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -169688,13 +169780,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.028 0.014 199.5 +68: Time: 0.028 0.014 198.4 68: (ns/day) (hour/ns) -68: Performance: 55.467 0.433 +68: Performance: 54.160 0.443 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (62 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (69 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -169732,7 +169824,7 @@ 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 3 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -169778,10 +169870,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.018 0.009 199.3 +68: Time: 0.029 0.015 198.9 68: (ns/day) (hour/ns) -68: Performance: 160.065 0.150 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 99.180 0.242 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -169797,10 +169889,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.018 0.009 199.3 +68: Time: 0.039 0.020 199.2 68: (ns/day) (hour/ns) -68: Performance: 85.901 0.279 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 39.289 0.611 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -169816,13 +169908,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.014 0.007 199.1 +68: Time: 0.024 0.012 198.9 68: (ns/day) (hour/ns) -68: Performance: 112.847 0.213 +68: Performance: 63.767 0.376 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (36 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (64 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -169850,7 +169942,7 @@ 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -169896,10 +169988,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.017 0.009 199.5 +68: Time: 0.052 0.026 199.5 68: (ns/day) (hour/ns) -68: Performance: 169.653 0.141 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 56.882 0.422 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -169915,10 +170007,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.015 0.008 199.5 +68: Time: 0.034 0.017 199.4 68: (ns/day) (hour/ns) -68: Performance: 101.418 0.237 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 45.619 0.526 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -169934,13 +170026,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.046 0.023 199.7 +68: Time: 0.025 0.013 198.5 68: (ns/day) (hour/ns) -68: Performance: 33.694 0.712 +68: Performance: 61.691 0.389 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (48 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (76 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -169968,7 +170060,7 @@ 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -170014,10 +170106,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.025 0.012 199.7 +68: Time: 0.036 0.018 199.5 68: (ns/day) (hour/ns) -68: Performance: 118.852 0.202 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 82.502 0.291 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -170033,10 +170125,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.020 0.010 199.6 +68: Time: 0.043 0.021 199.4 68: (ns/day) (hour/ns) -68: Performance: 79.305 0.303 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 36.472 0.658 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -170052,13 +170144,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.017 0.009 199.3 +68: Time: 0.030 0.015 199.1 68: (ns/day) (hour/ns) -68: Performance: 88.835 0.270 +68: Performance: 51.407 0.467 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (40 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (75 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 68: [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (0 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 @@ -170088,7 +170180,7 @@ 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 2 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -170134,10 +170226,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.021 0.011 199.7 +68: Time: 0.035 0.018 199.3 68: (ns/day) (hour/ns) -68: Performance: 136.969 0.175 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 82.512 0.291 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -170153,10 +170245,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.037 0.019 199.8 +68: Time: 0.040 0.020 199.4 68: (ns/day) (hour/ns) -68: Performance: 41.913 0.573 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 38.897 0.617 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -170172,14 +170264,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.016 0.008 199.2 +68: Time: 0.048 0.024 198.9 68: (ns/day) (hour/ns) -68: Performance: 95.639 0.251 +68: Performance: 32.479 0.739 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (50 ms) -68: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (346 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (92 ms) +68: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (529 ms total) 68: 68: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact 68: [ RUN ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -170217,7 +170309,7 @@ 68: Number of degrees of freedom in T-Coupling group System is 33.00 68: 68: There were 3 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -170263,10 +170355,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.022 0.011 199.6 +68: Time: 0.059 0.030 199.5 68: (ns/day) (hour/ns) -68: Performance: 132.227 0.182 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 49.362 0.486 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -170282,10 +170374,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.018 0.009 199.5 +68: Time: 0.026 0.013 199.1 68: (ns/day) (hour/ns) -68: Performance: 85.702 0.280 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 59.022 0.407 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -170301,14 +170393,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.043 0.022 199.6 +68: Time: 0.036 0.018 198.6 68: (ns/day) (hour/ns) -68: Performance: 35.875 0.669 +68: Performance: 43.116 0.557 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (58 ms) -68: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (58 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (83 ms) +68: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (83 ms total) 68: 68: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact 68: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -170362,7 +170454,7 @@ 68: 2 3 5 1.112 nm 1.000 nm 68: 68: There were 3 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -170413,10 +170505,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.026 0.013 199.3 +68: Time: 0.069 0.034 199.4 68: (ns/day) (hour/ns) -68: Performance: 113.026 0.212 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 42.669 0.562 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -170433,10 +170525,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.030 0.015 199.5 +68: Time: 0.046 0.023 199.1 68: (ns/day) (hour/ns) -68: Performance: 51.834 0.463 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 33.866 0.709 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -170453,13 +170545,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.023 0.011 199.3 +68: Time: 0.049 0.025 199.2 68: (ns/day) (hour/ns) -68: Performance: 68.643 0.350 +68: Performance: 31.365 0.765 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (53 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (110 ms) 68: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -170511,7 +170603,7 @@ 68: 2 3 5 1.112 nm 1.000 nm 68: 68: There were 3 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -170562,10 +170654,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.027 0.013 199.6 +68: Time: 0.079 0.040 199.5 68: (ns/day) (hour/ns) -68: Performance: 110.352 0.217 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 36.881 0.651 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -170582,10 +170674,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.032 0.016 199.7 +68: Time: 0.046 0.023 199.3 68: (ns/day) (hour/ns) -68: Performance: 48.900 0.491 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 33.822 0.710 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -170602,18 +170694,18 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.029 0.015 199.5 +68: Time: 0.045 0.023 199.0 68: (ns/day) (hour/ns) -68: Performance: 53.109 0.452 +68: Performance: 34.135 0.703 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (57 ms) -68: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (110 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (118 ms) +68: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (228 ms total) 68: 68: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact 68: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 -68: Setting the AWH bias MC random seed to -1966113 +68: Setting the AWH bias MC random seed to 2146919418 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -170644,7 +170736,7 @@ 68: 3 1 0 158.667 deg 0.000 deg 68: 68: There were 3 NOTEs -68: Setting the AWH bias MC random seed to -5264705 +68: Setting the AWH bias MC random seed to -1083719696 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -170675,7 +170767,7 @@ 68: 3 1 0 158.667 deg 0.000 deg 68: 68: There were 3 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -170729,10 +170821,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.030 0.015 199.1 +68: Time: 0.059 0.030 198.9 68: (ns/day) (hour/ns) -68: Performance: 96.401 0.249 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 49.161 0.488 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -170748,10 +170840,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.054 0.027 199.3 +68: Time: 0.064 0.032 198.7 68: (ns/day) (hour/ns) -68: Performance: 28.970 0.828 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 24.260 0.989 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -170767,15 +170859,15 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.047 0.023 199.4 +68: Time: 0.052 0.026 198.7 68: (ns/day) (hour/ns) -68: Performance: 33.129 0.724 +68: Performance: 29.654 0.809 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (101 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (155 ms) 68: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 -68: Setting the AWH bias MC random seed to -4532738 +68: Setting the AWH bias MC random seed to -1094719021 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -170806,7 +170898,7 @@ 68: 3 1 0 158.667 deg 0.000 deg 68: 68: There were 3 NOTEs -68: Setting the AWH bias MC random seed to -672138005 +68: Setting the AWH bias MC random seed to 1604190207 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -170837,7 +170929,7 @@ 68: 3 1 0 158.667 deg 0.000 deg 68: 68: There were 3 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -170891,10 +170983,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.039 0.019 199.3 +68: Time: 0.063 0.032 198.9 68: (ns/day) (hour/ns) -68: Performance: 76.012 0.316 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 46.289 0.518 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -170910,10 +171002,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.033 0.016 198.8 +68: Time: 0.088 0.044 199.1 68: (ns/day) (hour/ns) -68: Performance: 47.542 0.505 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 17.645 1.360 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -170929,14 +171021,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.025 0.013 198.7 +68: Time: 0.640 0.320 199.9 68: (ns/day) (hour/ns) -68: Performance: 61.427 0.391 +68: Performance: 2.428 9.886 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (85 ms) -68: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (186 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (464 ms) +68: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (619 ms total) 68: 68: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact 68: [ RUN ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -170972,7 +171064,7 @@ 68: 68: 68: There were 2 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -171034,10 +171126,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.031 0.015 199.6 +68: Time: 0.050 0.025 199.4 68: (ns/day) (hour/ns) -68: Performance: 95.904 0.250 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 58.137 0.413 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -171053,10 +171145,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.027 0.013 199.2 +68: Time: 0.044 0.022 199.3 68: (ns/day) (hour/ns) -68: Performance: 58.056 0.413 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Performance: 35.356 0.679 +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -171072,14 +171164,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.029 0.015 198.1 +68: Time: 0.174 0.087 199.6 68: (ns/day) (hour/ns) -68: Performance: 52.712 0.455 +68: Performance: 8.940 2.685 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (87 ms) -68: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (87 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (209 ms) +68: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (209 ms total) 68: 68: [----------] 3 tests from Checking/InitialConstraintsTest 68: [ RUN ] Checking/InitialConstraintsTest.Works/0 @@ -171098,7 +171190,7 @@ 68: 68: 68: There were 2 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -171111,7 +171203,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 1 steps, 0.0 ps. -68: Setting the LD random seed to -272171089 +68: Setting the LD random seed to 2130637565 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -171138,11 +171230,11 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.010 0.005 198.5 +68: Time: 0.021 0.011 198.4 68: (ns/day) (hour/ns) -68: Performance: 33.486 0.717 +68: Performance: 15.956 1.504 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0_spc-and-methanol.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (10 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (19 ms) 68: [ RUN ] Checking/InitialConstraintsTest.Works/1 68: Number of degrees of freedom in T-Coupling group rest is 11.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -171159,7 +171251,7 @@ 68: 68: 68: There were 2 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -171172,7 +171264,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 1 steps, 0.0 ps. -68: Setting the LD random seed to -79692097 +68: Setting the LD random seed to 2147483562 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -171199,11 +171291,11 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.011 0.005 199.1 +68: Time: 0.028 0.014 199.0 68: (ns/day) (hour/ns) -68: Performance: 31.938 0.751 +68: Performance: 12.256 1.958 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1_spc-and-methanol.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (9 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (21 ms) 68: [ RUN ] Checking/InitialConstraintsTest.Works/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_input.mdp]: @@ -171226,7 +171318,7 @@ 68: 68: 68: There were 3 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -171239,7 +171331,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 1 steps, 0.0 ps. -68: Setting the LD random seed to -35397764 +68: Setting the LD random seed to 2038295543 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -171266,17 +171358,17 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.460 0.230 200.0 +68: Time: 0.014 0.007 198.2 68: (ns/day) (hour/ns) -68: Performance: 0.751 31.959 +68: Performance: 24.734 0.970 68: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_spc-and-methanol.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (234 ms) -68: [----------] 3 tests from Checking/InitialConstraintsTest (254 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (18 ms) +68: [----------] 3 tests from Checking/InitialConstraintsTest (59 ms total) 68: 68: [----------] Global test environment tear-down -68: [==========] 76 tests from 13 test suites ran. (5170 ms total) +68: [==========] 76 tests from 13 test suites ran. (8759 ms total) 68: [ PASSED ] 76 tests. -68/92 Test #68: MdrunIOTests .............................. Passed 5.19 sec +68/92 Test #68: MdrunIOTests .............................. Passed 8.78 sec test 69 Start 69: MdrunTestsOneRank @@ -171308,7 +171400,7 @@ 69: 69: 69: There were 2 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 69: Update groups can not be used for this system because there are three or more consecutively coupled constraints 69: @@ -171328,7 +171420,7 @@ 69: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules 69: starting mdrun 'Channel_coco in octane membrane' 69: 2 steps, 0.0 ps. -69: Setting the LD random seed to -35857 +69: Setting the LD random seed to -215041 69: 69: Generated 330891 of the 330891 non-bonded parameter combinations 69: @@ -171372,14 +171464,14 @@ 69: 69: Writing final coordinates. 69: -69: NOTE: 31 % of the run time was spent in pair search, +69: NOTE: 33 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.321 0.160 199.9 +69: Time: 0.472 0.236 199.9 69: (ns/day) (hour/ns) -69: Performance: 8.083 2.969 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 5.493 4.369 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 69: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps 69: @@ -171404,15 +171496,15 @@ 69: 69: Writing final coordinates. 69: -69: NOTE: 19 % of the run time was spent in pair search, +69: NOTE: 21 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.225 0.113 199.9 +69: Time: 0.344 0.172 199.9 69: (ns/day) (hour/ns) -69: Performance: 11.508 2.086 -69: [ OK ] CompelTest.SwapCanRun (709 ms) -69: [----------] 1 test from CompelTest (709 ms total) +69: Performance: 7.520 3.192 +69: [ OK ] CompelTest.SwapCanRun (1272 ms) +69: [----------] 1 test from CompelTest (1272 ms total) 69: 69: [----------] 6 tests from BondedInteractionsTest 69: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -171439,7 +171531,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalBondWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -171455,14 +171547,14 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 27 % of the run time was spent in pair search, +69: NOTE: 12 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 185.5 +69: Time: 0.002 0.001 195.6 69: (ns/day) (hour/ns) -69: Performance: 274.536 0.087 -69: Setting the LD random seed to -814811202 +69: Performance: 103.215 0.233 +69: Setting the LD random seed to -349175945 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -171471,7 +171563,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.NormalBondWorks (5 ms) +69: [ OK ] BondedInteractionsTest.NormalBondWorks (12 ms) 69: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: @@ -171496,7 +171588,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -171512,14 +171604,14 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 21 % of the run time was spent in pair search, +69: NOTE: 22 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 185.8 +69: Time: 0.001 0.000 188.0 69: (ns/day) (hour/ns) -69: Performance: 309.469 0.078 -69: Setting the LD random seed to -557867522 +69: Performance: 297.771 0.081 +69: Setting the LD random seed to -1619884075 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -171528,7 +171620,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.TabulatedBondWorks (5 ms) +69: [ OK ] BondedInteractionsTest.TabulatedBondWorks (8 ms) 69: [ RUN ] BondedInteractionsTest.NormalAngleWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: @@ -171553,7 +171645,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -171569,14 +171661,11 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 23 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 185.6 +69: Time: 0.004 0.002 197.6 69: (ns/day) (hour/ns) -69: Performance: 338.997 0.071 -69: Setting the LD random seed to -281349141 +69: Performance: 41.798 0.574 +69: Setting the LD random seed to -13266178 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -171585,7 +171674,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.NormalAngleWorks (6 ms) +69: [ OK ] BondedInteractionsTest.NormalAngleWorks (10 ms) 69: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: @@ -171610,7 +171699,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -171626,14 +171715,14 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 20 % of the run time was spent in pair search, +69: NOTE: 23 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 185.5 +69: Time: 0.001 0.000 188.8 69: (ns/day) (hour/ns) -69: Performance: 303.000 0.079 -69: Setting the LD random seed to -985413 +69: Performance: 293.907 0.082 +69: Setting the LD random seed to -285345682 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -171642,7 +171731,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (6 ms) +69: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (12 ms) 69: [ RUN ] BondedInteractionsTest.NormalDihedralWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: @@ -171667,7 +171756,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -171683,14 +171772,11 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 21 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 185.9 +69: Time: 0.002 0.001 196.2 69: (ns/day) (hour/ns) -69: Performance: 310.796 0.077 -69: Setting the LD random seed to 1877802495 +69: Performance: 88.668 0.271 +69: Setting the LD random seed to -310419473 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -171699,7 +171785,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.NormalDihedralWorks (4 ms) +69: [ OK ] BondedInteractionsTest.NormalDihedralWorks (8 ms) 69: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: @@ -171724,7 +171810,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -171740,14 +171826,14 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 20 % of the run time was spent in pair search, +69: NOTE: 21 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 184.4 +69: Time: 0.001 0.000 188.4 69: (ns/day) (hour/ns) -69: Performance: 311.330 0.077 -69: Setting the LD random seed to -1141900326 +69: Performance: 266.070 0.090 +69: Setting the LD random seed to -1611145220 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -171756,8 +171842,8 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (6 ms) -69: [----------] 6 tests from BondedInteractionsTest (35 ms total) +69: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (11 ms) +69: [----------] 6 tests from BondedInteractionsTest (62 ms total) 69: 69: [----------] 2 tests from BoxDeformationTest 69: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin @@ -171779,7 +171865,7 @@ 69: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -171793,26 +171879,23 @@ 69: starting mdrun 'Argon' 69: 0 steps, 0.0 ps. 69: -69: NOTE: 34 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 172.3 +69: Time: 0.002 0.001 192.2 69: (ns/day) (hour/ns) -69: Performance: 766.958 0.031 +69: Performance: 163.865 0.146 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as double precision energy file -69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -150994981 +69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 2147442229 69: 69: Generated 1 of the 1 non-bonded parameter combinations 69: 69: Excluding 1 bonded neighbours molecule type 'Argon' 69: -69: Setting gen_seed to -302385201 +69: Setting gen_seed to -1677722633 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (4 ms) +69: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (9 ms) 69: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: @@ -171828,7 +171911,7 @@ 69: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 69: 69: There were 2 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -171841,7 +171924,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'spc2' 69: 20 steps, 0.0 ps. -69: Setting the LD random seed to 2112847871 +69: Setting the LD random seed to -440405042 69: 69: Generated 330891 of the 330891 non-bonded parameter combinations 69: @@ -171862,12 +171945,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.575 0.287 199.9 +69: Time: 0.112 0.056 199.6 69: (ns/day) (hour/ns) -69: Performance: 12.623 1.901 +69: Performance: 64.879 0.370 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as double precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (593 ms) -69: [----------] 2 tests from BoxDeformationTest (598 ms total) +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (607 ms) +69: [----------] 2 tests from BoxDeformationTest (617 ms total) 69: 69: [----------] 1 test from PositionRestraintCommTest 69: [ RUN ] PositionRestraintCommTest.PositionRestraintsTwoCOMs @@ -171903,7 +171986,7 @@ 69: There were 4 NOTEs 69: 69: There was 1 WARNING -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 69: Changing nstlist from 10 to 20, rlist from 0.971 to 1.08 69: @@ -171917,7 +172000,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'Channel_coco in octane membrane' 69: 10 steps, 0.0 ps. -69: Setting the LD random seed to -365543425 +69: Setting the LD random seed to -1477461506 69: 69: Generated 330891 of the 330891 non-bonded parameter combinations 69: @@ -171956,13 +172039,16 @@ 69: 69: Writing final coordinates. 69: +69: NOTE: 11 % of the run time was spent in pair search, +69: you might want to increase nstlist (this has no effect on accuracy) +69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.352 0.176 199.9 +69: Time: 0.551 0.276 199.9 69: (ns/day) (hour/ns) -69: Performance: 10.798 2.223 +69: Performance: 6.894 3.481 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs.edr as double precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (536 ms) -69: [----------] 1 test from PositionRestraintCommTest (536 ms total) +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (1019 ms) +69: [----------] 1 test from PositionRestraintCommTest (1019 ms total) 69: 69: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 69: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 @@ -171988,7 +172074,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -172001,7 +172087,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'UNNAMED in water' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to 2000158679 +69: Setting the LD random seed to -5416972 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: @@ -172024,9 +172110,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.020 0.010 198.8 +69: Time: 0.166 0.083 199.7 69: (ns/day) (hour/ns) -69: Performance: 42.735 0.562 +69: Performance: 5.185 4.628 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 69: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -172049,7 +172135,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -172062,7 +172148,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'UNNAMED in water' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to -2015969417 +69: Setting the LD random seed to -135806407 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: @@ -172085,9 +172171,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.018 0.009 198.8 +69: Time: 0.036 0.018 198.7 69: (ns/day) (hour/ns) -69: Performance: 47.429 0.506 +69: Performance: 23.878 1.005 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (double precision) @@ -172095,7 +172181,7 @@ 69: 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (429 ms) +69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (436 ms) 69: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: @@ -172119,7 +172205,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -172132,7 +172218,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'UNNAMED in water' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to -238031393 +69: Setting the LD random seed to -1476536113 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: @@ -172155,9 +172241,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.020 0.010 198.8 +69: Time: 0.044 0.022 198.9 69: (ns/day) (hour/ns) -69: Performance: 43.931 0.546 +69: Performance: 19.633 1.222 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 69: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -172180,7 +172266,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 69: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. 69: Can not increase nstlist because an NVE ensemble is used @@ -172195,7 +172281,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'UNNAMED in water' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to -591725577 +69: Setting the LD random seed to 1543045102 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: @@ -172218,17 +172304,17 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.027 0.013 199.2 +69: Time: 0.059 0.030 199.2 69: (ns/day) (hour/ns) -69: Performance: 32.353 0.742 +69: Performance: 14.607 1.643 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 69: 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (183 ms) -69: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (612 ms total) +69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (108 ms) +69: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (544 ms total) 69: 69: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 69: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 @@ -172247,7 +172333,7 @@ 69: 2 3 5 1.112 nm 1.000 nm 69: 69: There was 1 NOTE -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -172260,7 +172346,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'spc2' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to -592481297 +69: Setting the LD random seed to 1342138343 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -172277,9 +172363,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.029 0.015 199.0 +69: Time: 0.047 0.023 199.1 69: (ns/day) (hour/ns) -69: Performance: 29.550 0.812 +69: Performance: 18.401 1.304 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 69: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -172295,7 +172381,7 @@ 69: 2 3 5 1.112 nm 1.000 nm 69: 69: There was 1 NOTE -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 69: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. 69: Can not increase nstlist because an NVE ensemble is used @@ -172310,7 +172396,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'spc2' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to -854019 +69: Setting the LD random seed to -285958280 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -172327,17 +172413,17 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.030 0.015 199.1 +69: Time: 0.051 0.025 199.0 69: (ns/day) (hour/ns) -69: Performance: 28.950 0.829 +69: Performance: 16.993 1.412 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 69: 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (42 ms) -69: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (42 ms total) +69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (73 ms) +69: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (73 ms total) 69: 69: [----------] 12 tests from FreezeWorks/FreezeGroupTest 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 @@ -172381,7 +172467,7 @@ 69: There were 5 NOTEs 69: 69: There was 1 WARNING -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -172417,12 +172503,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.018 0.009 198.5 +69: Time: 0.587 0.294 199.9 69: (ns/day) (hour/ns) -69: Performance: 84.433 0.284 +69: Performance: 2.648 9.064 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (20 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (402 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: @@ -172463,7 +172549,7 @@ 69: There were 5 NOTEs 69: 69: There was 1 WARNING -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -172499,12 +172585,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.017 0.008 198.3 +69: Time: 0.092 0.046 199.5 69: (ns/day) (hour/ns) -69: Performance: 91.731 0.262 +69: Performance: 16.911 1.419 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (19 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (69 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: @@ -172546,7 +172632,7 @@ 69: There were 5 NOTEs 69: 69: There was 1 WARNING -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -172582,12 +172668,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.025 0.013 198.9 +69: Time: 0.030 0.015 198.5 69: (ns/day) (hour/ns) -69: Performance: 61.973 0.387 +69: Performance: 51.582 0.465 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (22 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (36 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: @@ -172629,7 +172715,7 @@ 69: There were 5 NOTEs 69: 69: There was 1 WARNING -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -172665,12 +172751,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.017 0.008 198.9 +69: Time: 0.023 0.011 198.3 69: (ns/day) (hour/ns) -69: Performance: 92.430 0.260 +69: Performance: 68.358 0.351 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (18 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (33 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: @@ -172711,7 +172797,7 @@ 69: There were 5 NOTEs 69: 69: There was 1 WARNING -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -172747,12 +172833,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.015 0.007 198.4 +69: Time: 0.036 0.018 198.0 69: (ns/day) (hour/ns) -69: Performance: 104.777 0.229 +69: Performance: 43.040 0.558 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (18 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (44 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 69: ./src/programs/mdrun/tests/freezegroups.cpp:209: Skipped 69: Parrinello-Rahman is not implemented in md-vv. @@ -172792,7 +172878,7 @@ 69: There were 4 NOTEs 69: 69: There was 1 WARNING -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 69: Changing nstlist from 8 to 20, rlist from 0.756 to 0.861 69: @@ -172829,12 +172915,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.019 0.009 198.9 +69: Time: 0.037 0.018 198.8 69: (ns/day) (hour/ns) -69: Performance: 83.403 0.288 +69: Performance: 42.266 0.568 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (24 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (81 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: @@ -172870,7 +172956,7 @@ 69: There were 4 NOTEs 69: 69: There was 1 WARNING -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 69: Changing nstlist from 8 to 20, rlist from 0.756 to 0.861 69: @@ -172907,12 +172993,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.016 0.008 198.8 +69: Time: 0.030 0.015 198.1 69: (ns/day) (hour/ns) -69: Performance: 94.640 0.254 +69: Performance: 51.978 0.462 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (22 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (44 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: @@ -172948,7 +173034,7 @@ 69: There were 4 NOTEs 69: 69: There was 1 WARNING -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 69: Changing nstlist from 8 to 20, rlist from 0.756 to 0.861 69: @@ -172985,12 +173071,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.019 0.009 198.6 +69: Time: 0.033 0.016 198.7 69: (ns/day) (hour/ns) -69: Performance: 82.943 0.289 +69: Performance: 47.517 0.505 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (25 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (47 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: @@ -173026,7 +173112,7 @@ 69: There were 4 NOTEs 69: 69: There was 1 WARNING -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 69: Changing nstlist from 8 to 100, rlist from 0.735 to 0.832 69: @@ -173061,12 +173147,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.018 0.009 198.9 +69: Time: 0.037 0.019 199.0 69: (ns/day) (hour/ns) -69: Performance: 83.947 0.286 +69: Performance: 41.663 0.576 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (43 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (97 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: @@ -173102,7 +173188,7 @@ 69: There were 4 NOTEs 69: 69: There was 1 WARNING -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 69: Changing nstlist from 8 to 100, rlist from 0.735 to 0.832 69: @@ -173137,12 +173223,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.020 0.010 199.1 +69: Time: 0.035 0.017 198.9 69: (ns/day) (hour/ns) -69: Performance: 75.746 0.317 +69: Performance: 44.613 0.538 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (43 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (82 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: @@ -173178,7 +173264,7 @@ 69: There were 4 NOTEs 69: 69: There was 1 WARNING -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 69: Changing nstlist from 8 to 100, rlist from 0.735 to 0.832 69: @@ -173213,13 +173299,13 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.013 0.007 198.1 +69: Time: 0.027 0.013 197.8 69: (ns/day) (hour/ns) -69: Performance: 115.869 0.207 +69: Performance: 57.969 0.414 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (39 ms) -69: [----------] 12 tests from FreezeWorks/FreezeGroupTest (299 ms total) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (77 ms) +69: [----------] 12 tests from FreezeWorks/FreezeGroupTest (1016 ms total) 69: 69: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 69: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -173247,7 +173333,7 @@ 69: Net Acceleration in Z direction, will not be corrected 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -173266,7 +173352,7 @@ 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: Setting gen_seed to -1410932869 +69: Setting gen_seed to -102560005 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: @@ -173275,11 +173361,11 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.018 0.009 199.2 +69: Time: 0.032 0.016 197.5 69: (ns/day) (hour/ns) -69: Performance: 172.932 0.139 +69: Performance: 95.187 0.252 69: -69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (14 ms) +69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (24 ms) 69: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: @@ -173304,7 +173390,7 @@ 69: Net Acceleration in Z direction, will not be corrected 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 69: Can not increase nstlist because verlet-buffer-tolerance is not set or used 69: Using 1 MPI thread @@ -173323,7 +173409,7 @@ 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: Setting gen_seed to -608190977 +69: Setting gen_seed to 1576533774 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: @@ -173332,11 +173418,11 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.015 0.008 198.6 +69: Time: 0.029 0.015 198.9 69: (ns/day) (hour/ns) -69: Performance: 199.846 0.120 +69: Performance: 105.728 0.227 69: -69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (14 ms) +69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (21 ms) 69: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: @@ -173362,7 +173448,7 @@ 69: Net Acceleration in Z direction, will not be corrected 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -173381,7 +173467,7 @@ 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: Setting gen_seed to -1348850209 +69: Setting gen_seed to 1543450565 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: @@ -173390,11 +173476,11 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.013 0.006 198.4 +69: Time: 0.027 0.014 199.1 69: (ns/day) (hour/ns) -69: Performance: 242.364 0.099 +69: Performance: 112.833 0.213 69: -69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (11 ms) +69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (21 ms) 69: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: @@ -173419,7 +173505,7 @@ 69: Net Acceleration in Z direction, will not be corrected 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 69: Can not increase nstlist because verlet-buffer-tolerance is not set or used 69: Using 1 MPI thread @@ -173438,7 +173524,7 @@ 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: Setting gen_seed to -1107433633 +69: Setting gen_seed to -1073901697 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: @@ -173447,19 +173533,19 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.021 0.011 199.3 +69: Time: 0.029 0.015 198.6 69: (ns/day) (hour/ns) -69: Performance: 146.105 0.164 +69: Performance: 106.329 0.226 69: -69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (16 ms) -69: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (58 ms total) +69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (21 ms) +69: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (89 ms total) 69: 69: [----------] Global test environment tear-down -69: [==========] 29 tests from 8 test suites ran. (3089 ms total) +69: [==========] 29 tests from 8 test suites ran. (5049 ms total) 69: [ PASSED ] 28 tests. 69: [ SKIPPED ] 1 test, listed below: 69: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -69/92 Test #69: MdrunTestsOneRank ......................... Passed 3.10 sec +69/92 Test #69: MdrunTestsOneRank ......................... Passed 5.08 sec test 70 Start 70: MdrunTestsTwoRanks @@ -173491,7 +173577,7 @@ 70: 70: 70: There were 2 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 70: Update groups can not be used for this system because there are three or more consecutively coupled constraints 70: @@ -173511,7 +173597,7 @@ 70: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules 70: starting mdrun 'Channel_coco in octane membrane' 70: 2 steps, 0.0 ps. -70: Setting the LD random seed to -869272013 +70: Setting the LD random seed to 2010881587 70: 70: Generated 330891 of the 330891 non-bonded parameter combinations 70: @@ -173558,20 +173644,16 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 3.0%. -70: The balanceable part of the MD step is 25%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 0.8%. +70: Average load imbalance: 1.6%. +70: The balanceable part of the MD step is 13%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 0.2%. 70: 70: -70: NOTE: 5 % of the run time was spent in domain decomposition, -70: 24 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.461 0.115 399.7 +70: Time: 5.505 1.376 399.9 70: (ns/day) (hour/ns) -70: Performance: 11.240 2.135 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 0.942 25.489 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 70: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps 70: @@ -173596,15 +173678,12 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 16 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.321 0.081 396.6 +70: Time: 2.750 0.688 399.9 70: (ns/day) (hour/ns) -70: Performance: 16.023 1.498 -70: [ OK ] CompelTest.SwapCanRun (592 ms) -70: [----------] 1 test from CompelTest (592 ms total) +70: Performance: 1.885 12.733 +70: [ OK ] CompelTest.SwapCanRun (2999 ms) +70: [----------] 1 test from CompelTest (2999 ms total) 70: 70: [----------] 6 tests from BondedInteractionsTest 70: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -173631,7 +173710,7 @@ 70: 70: 70: There were 3 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalBondWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 2 MPI threads @@ -173647,18 +173726,11 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 22 % of the run time was spent in domain decomposition, -70: 17 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: -70: NOTE: 8 % of the run time was spent communicating energies, -70: you might want to increase some nst* mdp options -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.000 381.5 +70: Time: 0.600 0.150 399.9 70: (ns/day) (hour/ns) -70: Performance: 265.875 0.090 -70: Setting the LD random seed to -1092815121 +70: Performance: 0.576 41.675 +70: Setting the LD random seed to -286337569 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -173667,7 +173739,7 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.NormalBondWorks (6 ms) +70: [ OK ] BondedInteractionsTest.NormalBondWorks (285 ms) 70: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: @@ -173692,7 +173764,7 @@ 70: 70: 70: There were 3 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 2 MPI threads @@ -173708,18 +173780,18 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 26 % of the run time was spent in domain decomposition, -70: 18 % of the run time was spent in pair search, +70: NOTE: 22 % of the run time was spent in domain decomposition, +70: 14 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: -70: NOTE: 6 % of the run time was spent communicating energies, +70: NOTE: 5 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.000 382.9 +70: Time: 0.002 0.000 382.9 70: (ns/day) (hour/ns) -70: Performance: 249.493 0.096 -70: Setting the LD random seed to -343976454 +70: Performance: 188.156 0.128 +70: Setting the LD random seed to 2142175229 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -173728,7 +173800,7 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.TabulatedBondWorks (5 ms) +70: [ OK ] BondedInteractionsTest.TabulatedBondWorks (75 ms) 70: [ RUN ] BondedInteractionsTest.NormalAngleWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: @@ -173753,7 +173825,7 @@ 70: 70: 70: There were 3 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 2 MPI threads @@ -173769,18 +173841,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 26 % of the run time was spent in domain decomposition, +70: NOTE: 29 % of the run time was spent in domain decomposition, 70: 17 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: -70: NOTE: 5 % of the run time was spent communicating energies, -70: you might want to increase some nst* mdp options -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.000 382.1 +70: Time: 0.001 0.000 380.8 70: (ns/day) (hour/ns) -70: Performance: 241.672 0.099 -70: Setting the LD random seed to -193102226 +70: Performance: 232.077 0.103 +70: Setting the LD random seed to -118022543 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -173789,7 +173858,7 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.NormalAngleWorks (5 ms) +70: [ OK ] BondedInteractionsTest.NormalAngleWorks (6 ms) 70: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: @@ -173814,7 +173883,7 @@ 70: 70: 70: There were 3 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 2 MPI threads @@ -173830,18 +173899,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 26 % of the run time was spent in domain decomposition, -70: 17 % of the run time was spent in pair search, +70: NOTE: 33 % of the run time was spent in domain decomposition, +70: 15 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: -70: NOTE: 6 % of the run time was spent communicating energies, -70: you might want to increase some nst* mdp options -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.000 382.7 +70: Time: 0.002 0.000 384.1 70: (ns/day) (hour/ns) -70: Performance: 254.129 0.094 -70: Setting the LD random seed to -1583361 +70: Performance: 201.831 0.119 +70: Setting the LD random seed to -1965560194 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -173875,7 +173941,7 @@ 70: 70: 70: There were 3 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 2 MPI threads @@ -173891,15 +173957,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 20 % of the run time was spent in domain decomposition, -70: 17 % of the run time was spent in pair search, +70: NOTE: 32 % of the run time was spent in domain decomposition, +70: 13 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.000 379.8 +70: Time: 0.002 0.000 384.6 70: (ns/day) (hour/ns) -70: Performance: 312.269 0.077 -70: Setting the LD random seed to -1610744329 +70: Performance: 198.787 0.121 +70: Setting the LD random seed to -6419217 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -173908,7 +173974,7 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.NormalDihedralWorks (7 ms) +70: [ OK ] BondedInteractionsTest.NormalDihedralWorks (6 ms) 70: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: @@ -173933,7 +173999,7 @@ 70: 70: 70: There were 3 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 2 MPI threads @@ -173949,15 +174015,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 28 % of the run time was spent in domain decomposition, -70: 16 % of the run time was spent in pair search, +70: NOTE: 26 % of the run time was spent in domain decomposition, +70: 11 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.000 383.1 +70: Time: 0.002 0.000 384.9 70: (ns/day) (hour/ns) -70: Performance: 257.652 0.093 -70: Setting the LD random seed to -201339267 +70: Performance: 204.335 0.117 +70: Setting the LD random seed to -1761902722 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -173966,8 +174032,8 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (4 ms) -70: [----------] 6 tests from BondedInteractionsTest (36 ms total) +70: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (6 ms) +70: [----------] 6 tests from BondedInteractionsTest (387 ms total) 70: 70: [----------] 2 tests from BoxDeformationTest 70: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin @@ -173989,7 +174055,7 @@ 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: 70: There were 3 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 2 MPI threads @@ -174003,30 +174069,30 @@ 70: starting mdrun 'Argon' 70: 0 steps, 0.0 ps. 70: -70: NOTE: 23 % of the run time was spent in domain decomposition, -70: 21 % of the run time was spent in pair search, +70: NOTE: 26 % of the run time was spent in domain decomposition, +70: 18 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: -70: NOTE: 8 % of the run time was spent communicating energies, +70: NOTE: 6 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.000 337.8 +70: Time: 0.001 0.000 328.2 70: (ns/day) (hour/ns) -70: Performance: 579.357 0.041 +70: Performance: 429.879 0.056 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as double precision energy file -70: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -402968577 +70: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -34603607 70: 70: Generated 1 of the 1 non-bonded parameter combinations 70: 70: Excluding 1 bonded neighbours molecule type 'Argon' 70: -70: Setting gen_seed to -364904852 +70: Setting gen_seed to -1371956771 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (6 ms) +70: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (28 ms) 70: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: @@ -174042,7 +174108,7 @@ 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: 70: There were 2 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 2 MPI threads @@ -174055,7 +174121,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 20 steps, 0.0 ps. -70: Setting the LD random seed to -13668386 +70: Setting the LD random seed to -16909058 70: 70: Generated 330891 of the 330891 non-bonded parameter combinations 70: @@ -174078,18 +174144,18 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 0.9%. -70: The balanceable part of the MD step is 57%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 0.5%. +70: Average load imbalance: 1.6%. +70: The balanceable part of the MD step is 8%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 0.1%. 70: 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.099 0.025 399.0 +70: Time: 3.651 0.913 399.9 70: (ns/day) (hour/ns) -70: Performance: 146.300 0.164 +70: Performance: 3.975 6.038 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as double precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (322 ms) -70: [----------] 2 tests from BoxDeformationTest (328 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (1466 ms) +70: [----------] 2 tests from BoxDeformationTest (1494 ms total) 70: 70: [----------] 1 test from PositionRestraintCommTest 70: [ RUN ] PositionRestraintCommTest.PositionRestraintsTwoCOMs @@ -174125,7 +174191,7 @@ 70: There were 4 NOTEs 70: 70: There was 1 WARNING -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 70: Changing nstlist from 10 to 20, rlist from 0.971 to 1.08 70: @@ -174139,7 +174205,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Channel_coco in octane membrane' 70: 10 steps, 0.0 ps. -70: Setting the LD random seed to -575213653 +70: Setting the LD random seed to -85852209 70: 70: Generated 330891 of the 330891 non-bonded parameter combinations 70: @@ -174178,16 +174244,16 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 46 % of the run time was spent communicating energies, +70: NOTE: 42 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 4.083 1.021 400.0 +70: Time: 5.667 1.417 400.0 70: (ns/day) (hour/ns) -70: Performance: 1.862 12.890 +70: Performance: 1.341 17.892 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs.edr as double precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (1378 ms) -70: [----------] 1 test from PositionRestraintCommTest (1378 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (2141 ms) +70: [----------] 1 test from PositionRestraintCommTest (2141 ms total) 70: 70: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 70: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 @@ -174213,7 +174279,7 @@ 70: 70: 70: There were 3 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 2 MPI threads @@ -174226,7 +174292,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'UNNAMED in water' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to 1073609879 +70: Setting the LD random seed to -184688961 70: 70: Generated 2211 of the 2211 non-bonded parameter combinations 70: @@ -174248,13 +174314,13 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 50 % of the run time was spent communicating energies, +70: NOTE: 49 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 2.489 0.622 399.9 +70: Time: 0.512 0.128 399.5 70: (ns/day) (hour/ns) -70: Performance: 0.694 34.570 +70: Performance: 3.371 7.119 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 70: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -174277,7 +174343,7 @@ 70: 70: 70: There were 3 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 2 MPI threads @@ -174290,7 +174356,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'UNNAMED in water' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to 2088763391 +70: Setting the LD random seed to -1281421706 70: 70: Generated 2211 of the 2211 non-bonded parameter combinations 70: @@ -174312,13 +174378,13 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 50 % of the run time was spent communicating energies, +70: NOTE: 44 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 2.589 0.647 400.0 +70: Time: 0.099 0.025 397.2 70: (ns/day) (hour/ns) -70: Performance: 0.667 35.969 +70: Performance: 17.351 1.383 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (double precision) @@ -174326,7 +174392,7 @@ 70: 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (1634 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (512 ms) 70: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: @@ -174350,7 +174416,7 @@ 70: 70: 70: There were 3 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 2 MPI threads @@ -174363,7 +174429,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'UNNAMED in water' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to -1883571269 +70: Setting the LD random seed to -2231298 70: 70: Generated 2211 of the 2211 non-bonded parameter combinations 70: @@ -174385,13 +174451,13 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 47 % of the run time was spent communicating energies, +70: NOTE: 42 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.085 0.021 398.3 +70: Time: 0.104 0.026 398.0 70: (ns/day) (hour/ns) -70: Performance: 20.128 1.192 +70: Performance: 16.473 1.457 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 70: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -174414,7 +174480,7 @@ 70: 70: 70: There were 3 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 70: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. 70: Can not increase nstlist because an NVE ensemble is used @@ -174429,7 +174495,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'UNNAMED in water' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to -262659 +70: Setting the LD random seed to 1073397622 70: 70: Generated 2211 of the 2211 non-bonded parameter combinations 70: @@ -174451,21 +174517,21 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 44 % of the run time was spent communicating energies, +70: NOTE: 49 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.037 0.009 396.2 +70: Time: 0.756 0.189 399.7 70: (ns/day) (hour/ns) -70: Performance: 46.145 0.520 +70: Performance: 2.284 10.510 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 70: 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (63 ms) -70: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (1698 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (362 ms) +70: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (875 ms total) 70: 70: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 70: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 @@ -174484,7 +174550,7 @@ 70: 2 3 5 1.112 nm 1.000 nm 70: 70: There was 1 NOTE -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 2 MPI threads @@ -174497,7 +174563,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to -84418585 +70: Setting the LD random seed to 2063332301 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -174513,13 +174579,13 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 50 % of the run time was spent communicating energies, +70: NOTE: 49 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.292 0.073 399.5 +70: Time: 0.125 0.031 398.1 70: (ns/day) (hour/ns) -70: Performance: 5.912 4.059 +70: Performance: 13.812 1.738 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 70: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -174535,7 +174601,7 @@ 70: 2 3 5 1.112 nm 1.000 nm 70: 70: There was 1 NOTE -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 70: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. 70: Can not increase nstlist because an NVE ensemble is used @@ -174550,7 +174616,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to -545688621 +70: Setting the LD random seed to -70924298 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -174570,17 +174636,17 @@ 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.043 0.011 396.3 +70: Time: 0.117 0.030 397.9 70: (ns/day) (hour/ns) -70: Performance: 39.807 0.603 +70: Performance: 14.639 1.640 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 70: 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (96 ms) -70: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (96 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (97 ms) +70: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (97 ms total) 70: 70: [----------] 12 tests from FreezeWorks/FreezeGroupTest 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 @@ -174624,7 +174690,7 @@ 70: There were 5 NOTEs 70: 70: There was 1 WARNING -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 2 MPI threads @@ -174662,27 +174728,27 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 19.1%. -70: The balanceable part of the MD step is 43%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 8.2%. +70: Average load imbalance: 15.1%. +70: The balanceable part of the MD step is 41%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 6.2%. 70: -70: NOTE: 8.2 % of the available CPU time was lost due to load imbalance +70: NOTE: 6.2 % of the available CPU time was lost due to load imbalance 70: in the domain decomposition. 70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) 70: You can also consider manually changing the decomposition (option -dd); 70: e.g. by using fewer domains along the box dimension in which there is 70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 49 % of the run time was spent communicating energies, +70: NOTE: 46 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.457 0.114 399.7 +70: Time: 0.086 0.022 398.0 70: (ns/day) (hour/ns) -70: Performance: 6.801 3.529 +70: Performance: 35.811 0.670 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (128 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (51 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: @@ -174723,7 +174789,7 @@ 70: There were 5 NOTEs 70: 70: There was 1 WARNING -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 2 MPI threads @@ -174761,27 +174827,21 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 21.7%. -70: The balanceable part of the MD step is 42%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 9.1%. +70: Average load imbalance: 9.1%. +70: The balanceable part of the MD step is 45%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 4.1%. 70: -70: NOTE: 9.1 % of the available CPU time was lost due to load imbalance -70: in the domain decomposition. -70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) -70: You can also consider manually changing the decomposition (option -dd); -70: e.g. by using fewer domains along the box dimension in which there is -70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 43 % of the run time was spent communicating energies, +70: NOTE: 47 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.032 0.008 397.7 +70: Time: 0.072 0.018 396.1 70: (ns/day) (hour/ns) -70: Performance: 95.571 0.251 +70: Performance: 42.948 0.559 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (20 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (43 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: @@ -174823,7 +174883,7 @@ 70: There were 5 NOTEs 70: 70: There was 1 WARNING -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 2 MPI threads @@ -174861,11 +174921,11 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 16.3%. -70: The balanceable part of the MD step is 37%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 6.0%. +70: Average load imbalance: 15.2%. +70: The balanceable part of the MD step is 46%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 6.9%. 70: -70: NOTE: 6.0 % of the available CPU time was lost due to load imbalance +70: NOTE: 6.9 % of the available CPU time was lost due to load imbalance 70: in the domain decomposition. 70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) 70: You can also consider manually changing the decomposition (option -dd); @@ -174876,12 +174936,12 @@ 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.031 0.008 397.5 +70: Time: 0.071 0.018 396.9 70: (ns/day) (hour/ns) -70: Performance: 100.656 0.238 +70: Performance: 43.224 0.555 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (18 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (42 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: @@ -174923,7 +174983,7 @@ 70: There were 5 NOTEs 70: 70: There was 1 WARNING -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 2 MPI threads @@ -174961,11 +175021,11 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 13.1%. -70: The balanceable part of the MD step is 44%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 5.8%. +70: Average load imbalance: 33.6%. +70: The balanceable part of the MD step is 32%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 10.7%. 70: -70: NOTE: 5.8 % of the available CPU time was lost due to load imbalance +70: NOTE: 10.7 % of the available CPU time was lost due to load imbalance 70: in the domain decomposition. 70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) 70: You can also consider manually changing the decomposition (option -dd); @@ -174976,12 +175036,12 @@ 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.038 0.010 397.2 +70: Time: 0.077 0.019 397.7 70: (ns/day) (hour/ns) -70: Performance: 80.886 0.297 +70: Performance: 40.151 0.598 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (20 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (47 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: @@ -175022,7 +175082,7 @@ 70: There were 5 NOTEs 70: 70: There was 1 WARNING -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 2 MPI threads @@ -175060,27 +175120,27 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 20.5%. -70: The balanceable part of the MD step is 46%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 9.5%. +70: Average load imbalance: 16.7%. +70: The balanceable part of the MD step is 48%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 8.1%. 70: -70: NOTE: 9.5 % of the available CPU time was lost due to load imbalance +70: NOTE: 8.1 % of the available CPU time was lost due to load imbalance 70: in the domain decomposition. 70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) 70: You can also consider manually changing the decomposition (option -dd); 70: e.g. by using fewer domains along the box dimension in which there is 70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 42 % of the run time was spent communicating energies, +70: NOTE: 49 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.031 0.008 396.0 +70: Time: 0.484 0.121 399.6 70: (ns/day) (hour/ns) -70: Performance: 98.192 0.244 +70: Performance: 6.414 3.742 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (19 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (142 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 70: ./src/programs/mdrun/tests/freezegroups.cpp:209: Skipped 70: Parrinello-Rahman is not implemented in md-vv. @@ -175120,7 +175180,7 @@ 70: There were 4 NOTEs 70: 70: There was 1 WARNING -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 70: Changing nstlist from 8 to 20, rlist from 0.756 to 0.861 70: @@ -175156,16 +175216,16 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 45 % of the run time was spent communicating energies, +70: NOTE: 49 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.030 0.008 396.3 +70: Time: 0.372 0.093 399.6 70: (ns/day) (hour/ns) -70: Performance: 101.534 0.236 +70: Performance: 8.362 2.870 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (22 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (127 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: @@ -175201,7 +175261,7 @@ 70: There were 4 NOTEs 70: 70: There was 1 WARNING -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 70: Changing nstlist from 8 to 20, rlist from 0.756 to 0.861 70: @@ -175237,16 +175297,16 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 43 % of the run time was spent communicating energies, +70: NOTE: 45 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.031 0.008 396.9 +70: Time: 0.064 0.016 396.8 70: (ns/day) (hour/ns) -70: Performance: 100.429 0.239 +70: Performance: 48.461 0.495 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (23 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (52 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: @@ -175282,7 +175342,7 @@ 70: There were 4 NOTEs 70: 70: There was 1 WARNING -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 70: Changing nstlist from 8 to 20, rlist from 0.756 to 0.861 70: @@ -175318,16 +175378,16 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 46 % of the run time was spent communicating energies, +70: NOTE: 45 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.041 0.010 397.1 +70: Time: 0.063 0.016 396.9 70: (ns/day) (hour/ns) -70: Performance: 74.510 0.322 +70: Performance: 48.671 0.493 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (25 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (49 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: @@ -175363,7 +175423,7 @@ 70: There were 4 NOTEs 70: 70: There was 1 WARNING -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 70: Changing nstlist from 8 to 100, rlist from 0.735 to 0.832 70: @@ -175397,16 +175457,16 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 50 % of the run time was spent communicating energies, +70: NOTE: 46 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 1.094 0.274 399.9 +70: Time: 0.068 0.017 396.8 70: (ns/day) (hour/ns) -70: Performance: 2.841 8.447 +70: Performance: 45.206 0.531 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (307 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (87 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: @@ -175442,7 +175502,7 @@ 70: There were 4 NOTEs 70: 70: There was 1 WARNING -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 70: Changing nstlist from 8 to 100, rlist from 0.735 to 0.832 70: @@ -175476,16 +175536,16 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 44 % of the run time was spent communicating energies, +70: NOTE: 46 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.035 0.009 396.2 +70: Time: 0.054 0.014 396.7 70: (ns/day) (hour/ns) -70: Performance: 87.663 0.274 +70: Performance: 56.858 0.422 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (48 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (81 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: @@ -175521,7 +175581,7 @@ 70: There were 4 NOTEs 70: 70: There was 1 WARNING -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 70: Changing nstlist from 8 to 100, rlist from 0.735 to 0.832 70: @@ -175555,17 +175615,17 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 44 % of the run time was spent communicating energies, +70: NOTE: 45 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.034 0.009 396.5 +70: Time: 0.061 0.015 397.3 70: (ns/day) (hour/ns) -70: Performance: 89.534 0.268 +70: Performance: 50.891 0.472 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (42 ms) -70: [----------] 12 tests from FreezeWorks/FreezeGroupTest (678 ms total) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (80 ms) +70: [----------] 12 tests from FreezeWorks/FreezeGroupTest (807 ms total) 70: 70: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 70: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -175593,7 +175653,7 @@ 70: Net Acceleration in Z direction, will not be corrected 70: 70: There were 3 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 2 MPI threads @@ -175612,7 +175672,7 @@ 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: -70: Setting gen_seed to 2130050415 +70: Setting gen_seed to 2006481343 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: @@ -175623,20 +175683,20 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 11.1%. -70: The balanceable part of the MD step is 39%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 4.3%. +70: Average load imbalance: 0.2%. +70: The balanceable part of the MD step is 32%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 0.1%. 70: 70: -70: NOTE: 46 % of the run time was spent communicating energies, +70: NOTE: 47 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.034 0.008 396.8 +70: Time: 0.074 0.019 397.5 70: (ns/day) (hour/ns) -70: Performance: 183.230 0.131 +70: Performance: 83.206 0.288 70: -70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (14 ms) +70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (29 ms) 70: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: @@ -175661,7 +175721,7 @@ 70: Net Acceleration in Z direction, will not be corrected 70: 70: There were 3 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 70: Can not increase nstlist because verlet-buffer-tolerance is not set or used 70: Using 2 MPI threads @@ -175680,7 +175740,7 @@ 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: -70: Setting gen_seed to -412096330 +70: Setting gen_seed to -6324742 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: @@ -175691,20 +175751,20 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 11.0%. -70: The balanceable part of the MD step is 45%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 4.9%. +70: Average load imbalance: 0.1%. +70: The balanceable part of the MD step is 39%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 0.0%. 70: 70: -70: NOTE: 45 % of the run time was spent communicating energies, +70: NOTE: 46 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.028 0.007 396.1 +70: Time: 0.055 0.014 395.3 70: (ns/day) (hour/ns) -70: Performance: 222.696 0.108 +70: Performance: 111.946 0.214 70: -70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (12 ms) +70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (26 ms) 70: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: @@ -175730,7 +175790,7 @@ 70: Net Acceleration in Z direction, will not be corrected 70: 70: There were 3 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 2 MPI threads @@ -175749,7 +175809,7 @@ 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: -70: Setting gen_seed to 2113927151 +70: Setting gen_seed to -1098915989 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: @@ -175760,20 +175820,20 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 2.4%. -70: The balanceable part of the MD step is 35%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 0.8%. +70: Average load imbalance: 0.0%. +70: The balanceable part of the MD step is 28%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 0.0%. 70: 70: -70: NOTE: 46 % of the run time was spent communicating energies, +70: NOTE: 45 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.029 0.007 396.4 +70: Time: 0.061 0.016 384.5 70: (ns/day) (hour/ns) -70: Performance: 215.472 0.111 +70: Performance: 97.650 0.246 70: -70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (12 ms) +70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (28 ms) 70: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: @@ -175798,7 +175858,7 @@ 70: Net Acceleration in Z direction, will not be corrected 70: 70: There were 3 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 70: Can not increase nstlist because verlet-buffer-tolerance is not set or used 70: Using 2 MPI threads @@ -175817,7 +175877,7 @@ 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: -70: Setting gen_seed to -95385 +70: Setting gen_seed to -805306370 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: @@ -175828,28 +175888,28 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 7.8%. +70: Average load imbalance: 1.9%. 70: The balanceable part of the MD step is 44%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 3.5%. +70: Part of the total run time spent waiting due to load imbalance: 0.8%. 70: 70: -70: NOTE: 45 % of the run time was spent communicating energies, +70: NOTE: 47 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.029 0.007 396.4 +70: Time: 0.077 0.019 397.5 70: (ns/day) (hour/ns) -70: Performance: 209.036 0.115 +70: Performance: 80.271 0.299 70: -70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (13 ms) -70: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (52 ms total) +70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (30 ms) +70: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (115 ms total) 70: 70: [----------] Global test environment tear-down -70: [==========] 29 tests from 8 test suites ran. (5065 ms total) +70: [==========] 29 tests from 8 test suites ran. (9194 ms total) 70: [ PASSED ] 28 tests. 70: [ SKIPPED ] 1 test, listed below: 70: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -70/92 Test #70: MdrunTestsTwoRanks ........................ Passed 5.08 sec +70/92 Test #70: MdrunTestsTwoRanks ........................ Passed 9.23 sec test 71 Start 71: MdrunSingleRankAlgorithmsTests @@ -175876,7 +175936,7 @@ 71: 71: 71: There were 2 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DispersionCorrectionTest_DispersionCorrectionCanRun.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 71: Changing nstlist from 10 to 40, rlist from 1.027 to 1.175 71: @@ -175892,7 +175952,7 @@ 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'Alanine dipeptide in vacuo' 71: 200 steps, 0.4 ps. -71: Setting the LD random seed to -136909845 +71: Setting the LD random seed to -46138337 71: 71: Generated 2145 of the 2145 non-bonded parameter combinations 71: @@ -175927,11 +175987,11 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.028 0.014 199.2 +71: Time: 0.065 0.033 199.5 71: (ns/day) (hour/ns) -71: Performance: 2430.064 0.010 -71: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (44 ms) -71: [----------] 1 test from DispersionCorrectionTest (44 ms total) +71: Performance: 1064.305 0.023 +71: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (92 ms) +71: [----------] 1 test from DispersionCorrectionTest (92 ms total) 71: 71: [----------] 1 test from OriresTest 71: [ RUN ] OriresTest.OriresCanRun @@ -175945,7 +176005,7 @@ 71: 71: 71: There was 1 NOTE -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/OriresTest_OriresCanRun.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 71: Orientation restraints only supports a single rank. Choosing to use only a single thread-MPI rank. 71: Changing nstlist from 10 to 25, rlist from 1.076 to 1.219 @@ -175961,7 +176021,7 @@ 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'GUANINE NUCLEOTIDE-BINDING PROTEIN G(T), ALPHA-1' 71: 10 steps, 0.0 ps. -71: Setting the LD random seed to -30089345 +71: Setting the LD random seed to -4728361 71: 71: Generated 2145 of the 2145 non-bonded parameter combinations 71: @@ -175990,11 +176050,11 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.018 0.009 198.8 +71: Time: 0.039 0.020 198.8 71: (ns/day) (hour/ns) -71: Performance: 206.864 0.116 -71: [ OK ] OriresTest.OriresCanRun (368 ms) -71: [----------] 1 test from OriresTest (368 ms total) +71: Performance: 97.034 0.247 +71: [ OK ] OriresTest.OriresCanRun (711 ms) +71: [----------] 1 test from OriresTest (711 ms total) 71: 71: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest 71: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 @@ -176014,7 +176074,7 @@ 71: 71: 71: There were 2 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI thread @@ -176027,7 +176087,7 @@ 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'Dipoles' 71: 20 steps, 0.1 ps. -71: Setting the LD random seed to -276996874 +71: Setting the LD random seed to -543295494 71: 71: Generated 1 of the 1 non-bonded parameter combinations 71: @@ -176048,13 +176108,13 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 1.968 0.984 200.0 +71: Time: 0.071 0.035 199.3 71: (ns/day) (hour/ns) -71: Performance: 4.609 5.207 +71: Performance: 128.093 0.187 71: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_0.edr as double precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 trr version: GMX_trn_file (double precision) 71: -71: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (1453 ms) +71: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (503 ms) 71: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/1 71: Test system 'epsilon-surface-constraint' cannot run with 1 ranks. 71: The supported numbers are > 1. @@ -176086,7 +176146,7 @@ 71: 71: 71: There were 4 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI thread @@ -176099,7 +176159,7 @@ 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'Dipoles' 71: 20 steps, 0.1 ps. -71: Setting the LD random seed to -109052937 +71: Setting the LD random seed to 1023303672 71: 71: Generated 1 of the 1 non-bonded parameter combinations 71: @@ -176118,18 +176178,18 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 1.494 0.747 200.0 +71: Time: 0.336 0.168 199.9 71: (ns/day) (hour/ns) -71: Performance: 6.071 3.953 +71: Performance: 26.954 0.890 71: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2.edr as double precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 -71: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (924 ms) -71: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (2378 ms total) +71: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (350 ms) +71: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (855 ms total) 71: 71: [----------] Global test environment tear-down -71: [==========] 5 tests from 3 test suites ran. (2881 ms total) +71: [==========] 5 tests from 3 test suites ran. (1767 ms total) 71: [ PASSED ] 5 tests. -71/92 Test #71: MdrunSingleRankAlgorithmsTests ............ Passed 2.89 sec +71/92 Test #71: MdrunSingleRankAlgorithmsTests ............ Passed 1.79 sec test 72 Start 72: Minimize1RankTests @@ -176169,7 +176229,7 @@ 72: 72: 72: There were 4 NOTEs -72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +72: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 72: Using 1 MPI thread 72: Using 2 OpenMP threads @@ -176190,9 +176250,9 @@ 72: writing lowest energy coordinates. 72: 72: Steepest Descents did not converge to Fmax < 10 in 5 steps. -72: Potential Energy = -4.79910463671045e+01 -72: Maximum force = 1.86297359432219e+02 on atom 13 -72: Norm of force = 8.77219865482097e+01 +72: Potential Energy = -4.79910463671056e+01 +72: Maximum force = 1.86297359432216e+02 on atom 13 +72: Norm of force = 8.77219865482116e+01 72: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as double precision energy file 72: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Generated 330891 of the 330891 non-bonded parameter combinations 72: @@ -176201,7 +176261,7 @@ 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (618 ms) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (572 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -176232,7 +176292,7 @@ 72: 72: 72: There were 4 NOTEs -72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +72: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 72: Using 1 MPI thread 72: Using 2 OpenMP threads @@ -176256,9 +176316,9 @@ 72: writing lowest energy coordinates. 72: 72: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -72: Potential Energy = -5.58622538633256e+01 -72: Maximum force = 4.27274822366624e+02 on atom 13 -72: Norm of force = 1.84530029253875e+02 +72: Potential Energy = -5.58622538633291e+01 +72: Maximum force = 4.27274822366516e+02 on atom 13 +72: Norm of force = 1.84530029253834e+02 72: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as double precision energy file 72: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 330891 of the 330891 non-bonded parameter combinations 72: @@ -176267,7 +176327,7 @@ 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (292 ms) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (583 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -176299,7 +176359,7 @@ 72: 72: 72: There were 4 NOTEs -72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +72: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 72: Using 1 MPI thread 72: Using 2 OpenMP threads @@ -176320,7 +176380,7 @@ 72: writing lowest energy coordinates. 72: 72: Steepest Descents did not converge to Fmax < 10 in 5 steps. -72: Potential Energy = 3.19376899751521e+02 +72: Potential Energy = 3.19376899751522e+02 72: Maximum force = 9.99884921009767e+03 on atom 9 72: Norm of force = 4.61669565054298e+03 72: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_minimize.edr as double precision energy file @@ -176333,7 +176393,7 @@ 72: turning H bonds into constraints... 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (62 ms) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (124 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -176369,7 +176429,7 @@ 72: 72: 72: There were 5 NOTEs -72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +72: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 72: Using 1 MPI thread 72: Using 2 OpenMP threads @@ -176393,9 +176453,9 @@ 72: writing lowest energy coordinates. 72: 72: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -72: Potential Energy = 1.51743018140930e+02 -72: Maximum force = 7.42089573409109e+03 on atom 9 -72: Norm of force = 3.56929298615740e+03 +72: Potential Energy = 1.51743018140927e+02 +72: Maximum force = 7.42089573409110e+03 on atom 9 +72: Norm of force = 3.56929298615738e+03 72: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as double precision energy file 72: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 20503 of the 20503 non-bonded parameter combinations 72: @@ -176406,7 +176466,7 @@ 72: turning H bonds into constraints... 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (55 ms) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (113 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -176444,7 +176504,7 @@ 72: 72: 72: There were 5 NOTEs -72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +72: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 72: Update groups can not be used for this system because an incompatible virtual site type is used 72: @@ -176468,8 +176528,8 @@ 72: 72: Steepest Descents did not converge to Fmax < 10 in 5 steps. 72: Potential Energy = -1.56984193848274e+02 -72: Maximum force = 4.56923624626205e+02 on atom 17 -72: Norm of force = 1.83258377168315e+02 +72: Maximum force = 4.56923624626478e+02 on atom 17 +72: Norm of force = 1.83258377168370e+02 72: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as double precision energy file 72: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 3.000 Last energy frame read 2 time 3.000 Generated 2145 of the 2145 non-bonded parameter combinations 72: @@ -176488,7 +176548,7 @@ 72: Converted 15 Constraints with virtual sites to connections, 7 left 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (10 ms) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (23 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -176530,7 +176590,7 @@ 72: 72: 72: There were 6 NOTEs -72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +72: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 72: Update groups can not be used for this system because an incompatible virtual site type is used 72: @@ -176556,9 +176616,9 @@ 72: writing lowest energy coordinates. 72: 72: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -72: Potential Energy = -1.69410778678182e+02 -72: Maximum force = 2.18225948474131e+02 on atom 17 -72: Norm of force = 7.92068036537818e+01 +72: Potential Energy = -1.69410778678185e+02 +72: Maximum force = 2.18225948474112e+02 on atom 17 +72: Norm of force = 7.92068036537837e+01 72: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as double precision energy file 72: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 2145 of the 2145 non-bonded parameter combinations 72: @@ -176577,8 +176637,8 @@ 72: Converted 15 Constraints with virtual sites to connections, 7 left 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (10 ms) -72: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (1050 ms total) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (24 ms) +72: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (1443 ms total) 72: 72: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -176604,7 +176664,7 @@ 72: 72: 72: There were 3 NOTEs -72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +72: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 72: Using 1 MPI thread 72: Using 2 OpenMP threads @@ -176631,7 +176691,7 @@ 72: Excluding 1 bonded neighbours molecule type 'Argon' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (4 ms) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (9 ms) 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -176655,7 +176715,7 @@ 72: 72: 72: There were 3 NOTEs -72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +72: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 72: Using 1 MPI thread 72: Using 2 OpenMP threads @@ -176676,16 +176736,16 @@ 72: writing lowest energy coordinates. 72: 72: Polak-Ribiere Conjugate Gradients converged to Fmax < 10 in 0 steps -72: Potential Energy = -9.90642313893957e-01 -72: Maximum force = 2.57812909491104e+00 on atom 1 -72: Norm of force = 1.05251679559258e+00 +72: Potential Energy = -9.90642313893969e-01 +72: Maximum force = 2.57812909490791e+00 on atom 1 +72: Norm of force = 1.05251679559130e+00 72: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as double precision energy file 72: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 Generated 1 of the 1 non-bonded parameter combinations 72: 72: Excluding 1 bonded neighbours molecule type 'Argon' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (4 ms) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (14 ms) 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -176715,7 +176775,7 @@ 72: There were 3 NOTEs 72: 72: There was 1 WARNING -72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +72: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 72: L-BFGS minimization only supports a single rank. Choosing to use only a single thread-MPI rank. 72: @@ -176740,16 +176800,16 @@ 72: writing lowest energy coordinates. 72: 72: Low-Memory BFGS Minimizer converged to Fmax < 10 in -1 steps -72: Potential Energy = -9.90642313893957e-01 -72: Maximum force = 2.57812909491104e+00 on atom 1 -72: Norm of force = 1.05251679559258e+00 +72: Potential Energy = -9.90642313893969e-01 +72: Maximum force = 2.57812909490791e+00 on atom 1 +72: Norm of force = 1.05251679559130e+00 72: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_minimize.edr as double precision energy file 72: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 Generated 1 of the 1 non-bonded parameter combinations 72: 72: Excluding 1 bonded neighbours molecule type 'Argon' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (4 ms) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (7 ms) 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -176781,7 +176841,7 @@ 72: 72: 72: There were 4 NOTEs -72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +72: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 72: Using 1 MPI thread 72: Using 2 OpenMP threads @@ -176802,8 +176862,8 @@ 72: writing lowest energy coordinates. 72: 72: Steepest Descents did not converge to Fmax < 10 in 5 steps. -72: Potential Energy = 3.19395484891520e+02 -72: Maximum force = 9.97041707197911e+03 on atom 9 +72: Potential Energy = 3.19395484891518e+02 +72: Maximum force = 9.97041707197910e+03 on atom 9 72: Norm of force = 4.62274878665467e+03 72: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as double precision energy file 72: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Generated 20503 of the 20503 non-bonded parameter combinations @@ -176813,7 +176873,7 @@ 72: Excluding 3 bonded neighbours molecule type 'Glycine' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (205 ms) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (107 ms) 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -176845,7 +176905,7 @@ 72: 72: 72: There were 4 NOTEs -72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +72: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 72: Using 1 MPI thread 72: Using 2 OpenMP threads @@ -176869,7 +176929,7 @@ 72: writing lowest energy coordinates. 72: 72: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -72: Potential Energy = 1.56258793899481e+02 +72: Potential Energy = 1.56258793899480e+02 72: Maximum force = 7.50181017480396e+03 on atom 9 72: Norm of force = 3.61390332564874e+03 72: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as double precision energy file @@ -176880,7 +176940,7 @@ 72: Excluding 3 bonded neighbours molecule type 'Glycine' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (56 ms) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (101 ms) 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -176918,7 +176978,7 @@ 72: There were 4 NOTEs 72: 72: There was 1 WARNING -72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +72: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 72: L-BFGS minimization only supports a single rank. Choosing to use only a single thread-MPI rank. 72: @@ -176951,7 +177011,7 @@ 72: 72: Low-Memory BFGS Minimizer converged to machine precision in 0 steps, 72: but did not reach the requested Fmax < 10. -72: Potential Energy = 5.61116097794205e+02 +72: Potential Energy = 5.61116097794204e+02 72: Maximum force = 1.26854826291223e+04 on atom 10 72: Norm of force = 6.06436286976271e+03 72: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as double precision energy file @@ -176962,13 +177022,13 @@ 72: Excluding 3 bonded neighbours molecule type 'Glycine' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (55 ms) -72: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (332 ms total) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (108 ms) +72: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (349 ms total) 72: 72: [----------] Global test environment tear-down -72: [==========] 12 tests from 2 test suites ran. (1426 ms total) +72: [==========] 12 tests from 2 test suites ran. (1895 ms total) 72: [ PASSED ] 12 tests. -72/92 Test #72: Minimize1RankTests ........................ Passed 1.44 sec +72/92 Test #72: Minimize1RankTests ........................ Passed 1.91 sec test 73 Start 73: Minimize2RankTests @@ -177008,7 +177068,7 @@ 73: 73: 73: There were 4 NOTEs -73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +73: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 73: Using 2 MPI threads 73: Using 2 OpenMP threads per tMPI thread @@ -177029,9 +177089,9 @@ 73: writing lowest energy coordinates. 73: 73: Steepest Descents did not converge to Fmax < 10 in 5 steps. -73: Potential Energy = -4.79910463671047e+01 -73: Maximum force = 1.86297359432218e+02 on atom 13 -73: Norm of force = 8.77219865482097e+01 +73: Potential Energy = -4.79910463671057e+01 +73: Maximum force = 1.86297359432216e+02 on atom 13 +73: Norm of force = 8.77219865482118e+01 73: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as double precision energy file 73: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Generated 330891 of the 330891 non-bonded parameter combinations 73: @@ -177040,7 +177100,7 @@ 73: Excluding 2 bonded neighbours molecule type 'SOL' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (294 ms) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (594 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -177071,7 +177131,7 @@ 73: 73: 73: There were 4 NOTEs -73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +73: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 73: Using 2 MPI threads 73: Using 2 OpenMP threads per tMPI thread @@ -177095,9 +177155,9 @@ 73: writing lowest energy coordinates. 73: 73: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -73: Potential Energy = -5.58622538633258e+01 -73: Maximum force = 4.27274822366617e+02 on atom 13 -73: Norm of force = 1.84530029253872e+02 +73: Potential Energy = -5.58622538633291e+01 +73: Maximum force = 4.27274822366504e+02 on atom 13 +73: Norm of force = 1.84530029253830e+02 73: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as double precision energy file 73: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 330891 of the 330891 non-bonded parameter combinations 73: @@ -177106,7 +177166,7 @@ 73: Excluding 2 bonded neighbours molecule type 'SOL' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (528 ms) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (594 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -177138,7 +177198,7 @@ 73: 73: 73: There were 4 NOTEs -73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +73: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 73: Using 2 MPI threads 73: Using 2 OpenMP threads per tMPI thread @@ -177172,7 +177232,7 @@ 73: turning H bonds into constraints... 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (58 ms) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (120 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -177208,7 +177268,7 @@ 73: 73: 73: There were 5 NOTEs -73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +73: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 73: Using 2 MPI threads 73: Using 2 OpenMP threads per tMPI thread @@ -177232,9 +177292,9 @@ 73: writing lowest energy coordinates. 73: 73: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -73: Potential Energy = 1.51743018140930e+02 -73: Maximum force = 7.42089573409109e+03 on atom 9 -73: Norm of force = 3.56929298615740e+03 +73: Potential Energy = 1.51743018140927e+02 +73: Maximum force = 7.42089573409110e+03 on atom 9 +73: Norm of force = 3.56929298615739e+03 73: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as double precision energy file 73: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 20503 of the 20503 non-bonded parameter combinations 73: @@ -177245,7 +177305,7 @@ 73: turning H bonds into constraints... 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (60 ms) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (128 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -177283,7 +177343,7 @@ 73: 73: 73: There were 5 NOTEs -73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +73: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 73: Update groups can not be used for this system because an incompatible virtual site type is used 73: @@ -177306,9 +177366,9 @@ 73: writing lowest energy coordinates. 73: 73: Steepest Descents did not converge to Fmax < 10 in 5 steps. -73: Potential Energy = -1.56984193848274e+02 -73: Maximum force = 4.56923624626205e+02 on atom 17 -73: Norm of force = 1.83258377168315e+02 +73: Potential Energy = -1.56984193848273e+02 +73: Maximum force = 4.56923624626478e+02 on atom 17 +73: Norm of force = 1.83258377168370e+02 73: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as double precision energy file 73: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 3.000 Last energy frame read 2 time 3.000 Generated 2145 of the 2145 non-bonded parameter combinations 73: @@ -177327,7 +177387,7 @@ 73: Converted 15 Constraints with virtual sites to connections, 7 left 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (10 ms) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (36 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -177369,7 +177429,7 @@ 73: 73: 73: There were 6 NOTEs -73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +73: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 73: Update groups can not be used for this system because an incompatible virtual site type is used 73: @@ -177395,9 +177455,9 @@ 73: writing lowest energy coordinates. 73: 73: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -73: Potential Energy = -1.69410778678182e+02 -73: Maximum force = 2.18225948474131e+02 on atom 17 -73: Norm of force = 7.92068036537818e+01 +73: Potential Energy = -1.69410778678185e+02 +73: Maximum force = 2.18225948474111e+02 on atom 17 +73: Norm of force = 7.92068036537837e+01 73: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as double precision energy file 73: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 2145 of the 2145 non-bonded parameter combinations 73: @@ -177416,8 +177476,8 @@ 73: Converted 15 Constraints with virtual sites to connections, 7 left 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (11 ms) -73: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (964 ms total) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (31 ms) +73: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (1506 ms total) 73: 73: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -177443,7 +177503,7 @@ 73: 73: 73: There were 3 NOTEs -73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +73: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 73: Using 2 MPI threads 73: Using 2 OpenMP threads per tMPI thread @@ -177470,7 +177530,7 @@ 73: Excluding 1 bonded neighbours molecule type 'Argon' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (5 ms) +73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (10 ms) 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -177494,7 +177554,7 @@ 73: 73: 73: There were 3 NOTEs -73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +73: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 73: Using 2 MPI threads 73: Using 2 OpenMP threads per tMPI thread @@ -177515,16 +177575,16 @@ 73: writing lowest energy coordinates. 73: 73: Polak-Ribiere Conjugate Gradients converged to Fmax < 10 in 0 steps -73: Potential Energy = -9.90642313893957e-01 -73: Maximum force = 2.57812909491104e+00 on atom 3 -73: Norm of force = 1.05251679559258e+00 +73: Potential Energy = -9.90642313893969e-01 +73: Maximum force = 2.57812909490791e+00 on atom 3 +73: Norm of force = 1.05251679559130e+00 73: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as double precision energy file 73: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 Generated 1 of the 1 non-bonded parameter combinations 73: 73: Excluding 1 bonded neighbours molecule type 'Argon' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (5 ms) +73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (11 ms) 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -177559,7 +177619,7 @@ 73: Excluding 1 bonded neighbours molecule type 'Argon' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (2 ms) +73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (3 ms) 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -177591,7 +177651,7 @@ 73: 73: 73: There were 4 NOTEs -73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +73: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 73: Using 2 MPI threads 73: Using 2 OpenMP threads per tMPI thread @@ -177612,8 +177672,8 @@ 73: writing lowest energy coordinates. 73: 73: Steepest Descents did not converge to Fmax < 10 in 5 steps. -73: Potential Energy = 3.19395484891520e+02 -73: Maximum force = 9.97041707197911e+03 on atom 9 +73: Potential Energy = 3.19395484891519e+02 +73: Maximum force = 9.97041707197910e+03 on atom 9 73: Norm of force = 4.62274878665467e+03 73: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as double precision energy file 73: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Generated 20503 of the 20503 non-bonded parameter combinations @@ -177623,7 +177683,7 @@ 73: Excluding 3 bonded neighbours molecule type 'Glycine' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (57 ms) +73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (108 ms) 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -177655,7 +177715,7 @@ 73: 73: 73: There were 4 NOTEs -73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +73: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 73: Using 2 MPI threads 73: Using 2 OpenMP threads per tMPI thread @@ -177679,8 +177739,8 @@ 73: writing lowest energy coordinates. 73: 73: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -73: Potential Energy = 1.56258793899481e+02 -73: Maximum force = 7.50181017480396e+03 on atom 9 +73: Potential Energy = 1.56258793899480e+02 +73: Maximum force = 7.50181017480397e+03 on atom 9 73: Norm of force = 3.61390332564874e+03 73: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as double precision energy file 73: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 20503 of the 20503 non-bonded parameter combinations @@ -177690,7 +177750,7 @@ 73: Excluding 3 bonded neighbours molecule type 'Glycine' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (57 ms) +73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (113 ms) 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -177735,13 +177795,13 @@ 73: Excluding 3 bonded neighbours molecule type 'Glycine' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (52 ms) -73: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (180 ms total) +73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (95 ms) +73: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (343 ms total) 73: 73: [----------] Global test environment tear-down -73: [==========] 12 tests from 2 test suites ran. (1189 ms total) +73: [==========] 12 tests from 2 test suites ran. (1989 ms total) 73: [ PASSED ] 12 tests. -73/92 Test #73: Minimize2RankTests ........................ Passed 1.20 sec +73/92 Test #73: Minimize2RankTests ........................ Passed 2.02 sec test 74 Start 74: MdrunNonIntegratorTests @@ -177762,9 +177822,9 @@ 74: 74: Coulomb LJ comb. SIMD Mcycles Mcycles/it. pairs/cycle 74: total useful -74: Ewald all geom. 4xM 27.317 27.3169 0.0388 0.0231 -74: [ OK ] NonbondedBenchTest.BasicEndToEndTest (32 ms) -74: [----------] 1 test from NonbondedBenchTest (32 ms total) +74: Ewald all geom. 4xM 45.090 45.0902 0.0235 0.0140 +74: [ OK ] NonbondedBenchTest.BasicEndToEndTest (55 ms) +74: [----------] 1 test from NonbondedBenchTest (55 ms total) 74: 74: [----------] 5 tests from NormalModesWorks/NormalModesTest 74: [ RUN ] NormalModesWorks/NormalModesTest.WithinTolerances/0 @@ -177798,7 +177858,7 @@ 74: 74: 74: There were 4 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Using 1 MPI thread 74: Using 2 OpenMP threads @@ -177839,7 +177899,7 @@ 74: Full matrix storage format, nrow=18, ncols=18 74: Writing eigenfrequencies - negative eigenvalues will be set to zero. 74: Cannot compute entropy when -first = 7 -74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/0 (8 ms) +74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/0 (18 ms) 74: [ RUN ] NormalModesWorks/NormalModesTest.WithinTolerances/1 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_1_input.mdp]: @@ -177880,7 +177940,7 @@ 74: 74: 74: There were 5 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Using 1 MPI thread 74: Using 2 OpenMP threads @@ -177921,7 +177981,7 @@ 74: Full matrix storage format, nrow=768, ncols=768 74: Writing eigenfrequencies - negative eigenvalues will be set to zero. 74: Cannot compute entropy when -first = 7 -74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/1 (1044 ms) +74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/1 (1466 ms) 74: [ RUN ] NormalModesWorks/NormalModesTest.WithinTolerances/2 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_2_input.mdp]: @@ -177953,7 +178013,7 @@ 74: 74: 74: There were 4 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Using 1 MPI thread 74: Using 2 OpenMP threads @@ -177994,7 +178054,7 @@ 74: Full matrix storage format, nrow=18, ncols=18 74: Writing eigenfrequencies - negative eigenvalues will be set to zero. 74: Cannot compute entropy when -first = 7 -74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/2 (351 ms) +74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/2 (601 ms) 74: [ RUN ] NormalModesWorks/NormalModesTest.WithinTolerances/3 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_3_input.mdp]: @@ -178026,7 +178086,7 @@ 74: 74: 74: There were 4 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Update groups can not be used for this system because an incompatible virtual site type is used 74: @@ -178072,7 +178132,7 @@ 74: Full matrix storage format, nrow=9, ncols=9 74: Writing eigenfrequencies - negative eigenvalues will be set to zero. 74: Cannot compute entropy when -first = 7 -74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/3 (434 ms) +74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/3 (569 ms) 74: [ RUN ] NormalModesWorks/NormalModesTest.WithinTolerances/4 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_4_input.mdp]: @@ -178090,7 +178150,7 @@ 74: 74: 74: There were 2 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_4.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Update groups can not be used for this system because the construction atoms of a virtual site are only partly with a group of constrained atoms 74: @@ -178141,8 +178201,8 @@ 74: Full matrix storage format, nrow=18, ncols=18 74: Writing eigenfrequencies - negative eigenvalues will be set to zero. 74: Cannot compute entropy when -first = 7 -74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/4 (195 ms) -74: [----------] 5 tests from NormalModesWorks/NormalModesTest (2034 ms total) +74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/4 (11 ms) +74: [----------] 5 tests from NormalModesWorks/NormalModesTest (2667 ms total) 74: 74: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 @@ -178164,7 +178224,7 @@ 74: 74: 74: There were 3 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -178196,10 +178256,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 1.573 0.786 200.0 +74: Time: 0.039 0.020 198.9 74: (ns/day) (hour/ns) -74: Performance: 1.868 12.849 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 73.977 0.324 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -178215,18 +178275,18 @@ 74: trr version: GMX_trn_file (double precision) 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 22 % of the run time was spent in pair search, +74: NOTE: 25 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 195.4 +74: Time: 0.001 0.001 195.2 74: (ns/day) (hour/ns) -74: Performance: 2113.411 0.011 +74: Performance: 2041.284 0.012 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (954 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (30 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_input.mdp]: @@ -178246,7 +178306,7 @@ 74: 74: 74: There were 3 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -178278,10 +178338,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 2.021 1.010 200.0 +74: Time: 0.036 0.018 199.4 74: (ns/day) (hour/ns) -74: Performance: 1.454 16.510 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 80.714 0.297 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -178296,18 +178356,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 21 % of the run time was spent in pair search, +74: NOTE: 23 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 193.8 +74: Time: 0.001 0.001 194.7 74: (ns/day) (hour/ns) -74: Performance: 2179.969 0.011 +74: Performance: 2086.922 0.012 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (1147 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (32 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_input.mdp]: @@ -178322,7 +178382,7 @@ 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: 74: There were 2 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 100, rlist from 0.712 to 0.746 74: @@ -178353,10 +178413,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.828 0.414 200.0 +74: Time: 0.032 0.016 199.3 74: (ns/day) (hour/ns) -74: Performance: 3.547 6.767 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 92.575 0.259 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 100, rlist from 0.712 to 0.746 74: @@ -178376,14 +178436,14 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 193.7 +74: Time: 0.001 0.001 195.9 74: (ns/day) (hour/ns) -74: Performance: 1457.784 0.016 +74: Performance: 1966.356 0.012 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (1776 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (32 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_input.mdp]: @@ -178398,7 +178458,7 @@ 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: 74: There were 2 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 74: @@ -178431,10 +178491,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.111 0.055 199.7 +74: Time: 0.033 0.016 199.3 74: (ns/day) (hour/ns) -74: Performance: 26.543 0.904 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 89.419 0.268 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 74: @@ -178450,18 +178510,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 19 % of the run time was spent in pair search, +74: NOTE: 25 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 193.9 +74: Time: 0.001 0.001 195.1 74: (ns/day) (hour/ns) -74: Performance: 1522.638 0.016 +74: Performance: 1979.625 0.012 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (77 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (30 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_input.mdp]: @@ -178488,7 +178548,7 @@ 74: 74: 74: There were 4 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -178522,10 +178582,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.036 0.018 197.8 +74: Time: 0.048 0.024 199.4 74: (ns/day) (hour/ns) -74: Performance: 79.898 0.300 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 60.945 0.394 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -178540,18 +178600,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 23 % of the run time was spent in pair search, +74: NOTE: 18 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 193.8 +74: Time: 0.004 0.002 196.5 74: (ns/day) (hour/ns) -74: Performance: 1278.131 0.019 +74: Performance: 755.808 0.032 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (418 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (596 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_input.mdp]: @@ -178578,7 +178638,7 @@ 74: 74: 74: There were 4 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -178612,10 +178672,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.056 0.028 199.6 +74: Time: 0.058 0.029 199.5 74: (ns/day) (hour/ns) -74: Performance: 52.304 0.459 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 50.290 0.477 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -178630,18 +178690,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 17 % of the run time was spent in pair search, +74: NOTE: 14 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 193.6 +74: Time: 0.003 0.002 193.7 74: (ns/day) (hour/ns) -74: Performance: 1441.749 0.017 +74: Performance: 948.513 0.025 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (429 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (589 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_input.mdp]: @@ -178663,7 +178723,7 @@ 74: 74: 74: There were 3 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 100, rlist from 0.736 to 0.834 74: @@ -178696,10 +178756,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 1.777 0.888 200.0 +74: Time: 0.053 0.027 199.3 74: (ns/day) (hour/ns) -74: Performance: 1.653 14.517 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 55.175 0.435 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 100, rlist from 0.736 to 0.834 74: @@ -178715,18 +178775,15 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 21 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 194.4 +74: Time: 0.005 0.003 198.2 74: (ns/day) (hour/ns) -74: Performance: 1200.194 0.020 +74: Performance: 544.511 0.044 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (1300 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (627 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_input.mdp]: @@ -178748,7 +178805,7 @@ 74: 74: 74: There were 3 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 74: @@ -178783,10 +178840,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.052 0.026 199.4 +74: Time: 0.049 0.024 199.4 74: (ns/day) (hour/ns) -74: Performance: 56.539 0.424 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 60.099 0.399 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 74: @@ -178802,18 +178859,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 24 % of the run time was spent in pair search, +74: NOTE: 27 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 193.6 +74: Time: 0.002 0.001 194.8 74: (ns/day) (hour/ns) -74: Performance: 1872.521 0.013 +74: Performance: 1817.821 0.013 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (451 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (603 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_input.mdp]: @@ -178853,7 +178910,7 @@ 74: 74: 74: There were 6 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Update groups can not be used for this system because an incompatible virtual site type is used @@ -178899,10 +178956,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.133 0.067 199.7 +74: Time: 0.041 0.020 199.1 74: (ns/day) (hour/ns) -74: Performance: 22.059 1.088 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 71.799 0.334 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Update groups can not be used for this system because an incompatible virtual site type is used @@ -178919,18 +178976,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 21 % of the run time was spent in pair search, +74: NOTE: 23 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.002 195.8 +74: Time: 0.003 0.001 195.3 74: (ns/day) (hour/ns) -74: Performance: 877.828 0.027 +74: Performance: 1131.007 0.021 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (100 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (54 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_input.mdp]: @@ -178970,7 +179027,7 @@ 74: 74: 74: There were 6 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Update groups can not be used for this system because an incompatible virtual site type is used @@ -179016,10 +179073,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.757 0.379 199.9 +74: Time: 0.052 0.026 198.7 74: (ns/day) (hour/ns) -74: Performance: 3.877 6.190 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 56.482 0.425 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Update groups can not be used for this system because an incompatible virtual site type is used @@ -179036,18 +179093,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 20 % of the run time was spent in pair search, +74: NOTE: 23 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.001 194.7 +74: Time: 0.003 0.001 194.5 74: (ns/day) (hour/ns) -74: Performance: 1050.758 0.023 +74: Performance: 1028.308 0.023 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (408 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (61 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_input.mdp]: @@ -179081,7 +179138,7 @@ 74: 74: 74: There were 5 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 80, rlist from 0.75 to 0.871 74: @@ -179126,10 +179183,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.029 0.014 198.7 +74: Time: 0.047 0.024 199.2 74: (ns/day) (hour/ns) -74: Performance: 102.142 0.235 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 62.027 0.387 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 80, rlist from 0.75 to 0.871 74: @@ -179147,18 +179204,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 19 % of the run time was spent in pair search, +74: NOTE: 11 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.002 193.0 +74: Time: 0.006 0.003 197.4 74: (ns/day) (hour/ns) -74: Performance: 819.010 0.029 +74: Performance: 513.811 0.047 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (156 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (189 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_input.mdp]: @@ -179192,7 +179249,7 @@ 74: 74: 74: There were 5 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 25, rlist from 0.73 to 0.814 74: @@ -179239,10 +179296,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.041 0.021 199.1 +74: Time: 0.047 0.024 199.3 74: (ns/day) (hour/ns) -74: Performance: 71.015 0.338 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 61.994 0.387 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 25, rlist from 0.73 to 0.814 74: @@ -179264,15 +179321,15 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.002 194.5 +74: Time: 0.003 0.001 195.2 74: (ns/day) (hour/ns) -74: Performance: 959.295 0.025 +74: Performance: 1046.296 0.023 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (92 ms) -74: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (7315 ms total) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (117 ms) +74: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (2967 ms total) 74: 74: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 @@ -179302,7 +179359,7 @@ 74: 74: 74: There were 4 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -179342,10 +179399,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.028 0.014 198.4 +74: Time: 0.041 0.020 199.1 74: (ns/day) (hour/ns) -74: Performance: 102.930 0.233 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 72.089 0.333 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -179361,14 +179418,14 @@ 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.011 0.006 195.2 +74: Time: 0.006 0.003 193.1 74: (ns/day) (hour/ns) -74: Performance: 256.147 0.094 +74: Performance: 461.744 0.052 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (45 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (55 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_input.mdp]: @@ -179396,7 +179453,7 @@ 74: 74: 74: There were 4 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -179436,10 +179493,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.042 0.021 199.2 +74: Time: 0.040 0.020 199.0 74: (ns/day) (hour/ns) -74: Performance: 69.357 0.346 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 73.372 0.327 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -179454,18 +179511,15 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 10 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 107.2 +74: Time: 0.007 0.004 191.6 74: (ns/day) (hour/ns) -74: Performance: 787.095 0.030 +74: Performance: 416.425 0.058 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (40 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (52 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_input.mdp]: @@ -179493,7 +179547,7 @@ 74: 74: 74: There were 4 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -179533,10 +179587,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.025 0.013 198.6 +74: Time: 0.058 0.029 199.3 74: (ns/day) (hour/ns) -74: Performance: 116.755 0.206 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 50.684 0.474 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -179551,18 +179605,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 12 % of the run time was spent in pair search, +74: NOTE: 13 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 128.4 +74: Time: 0.006 0.003 191.0 74: (ns/day) (hour/ns) -74: Performance: 1027.108 0.023 +74: Performance: 489.869 0.049 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (30 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (65 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_input.mdp]: @@ -179590,7 +179644,7 @@ 74: 74: 74: There were 4 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -179630,10 +179684,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.025 0.012 198.9 +74: Time: 0.047 0.023 199.0 74: (ns/day) (hour/ns) -74: Performance: 118.836 0.202 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 62.563 0.384 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -179652,14 +179706,14 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 188.1 +74: Time: 0.003 0.002 185.8 74: (ns/day) (hour/ns) -74: Performance: 1353.977 0.018 +74: Performance: 846.933 0.028 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (29 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (67 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_input.mdp]: @@ -179687,7 +179741,7 @@ 74: 74: 74: There were 4 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -179727,10 +179781,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.023 0.011 199.0 +74: Time: 0.065 0.033 199.1 74: (ns/day) (hour/ns) -74: Performance: 129.623 0.185 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 44.959 0.534 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -179745,18 +179799,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 18 % of the run time was spent in pair search, +74: NOTE: 19 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 186.3 +74: Time: 0.003 0.002 184.2 74: (ns/day) (hour/ns) -74: Performance: 1417.532 0.017 +74: Performance: 826.038 0.029 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (26 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (61 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_input.mdp]: @@ -179784,7 +179838,7 @@ 74: 74: 74: There were 4 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -179824,10 +179878,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.026 0.013 199.1 +74: Time: 0.053 0.027 199.2 74: (ns/day) (hour/ns) -74: Performance: 114.290 0.210 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 55.172 0.435 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -179846,14 +179900,14 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 186.1 +74: Time: 0.004 0.002 188.5 74: (ns/day) (hour/ns) -74: Performance: 1443.100 0.017 +74: Performance: 674.542 0.036 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (27 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (56 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_input.mdp]: @@ -179881,7 +179935,7 @@ 74: 74: 74: There were 4 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -179921,10 +179975,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.026 0.013 199.2 +74: Time: 0.046 0.023 199.1 74: (ns/day) (hour/ns) -74: Performance: 110.710 0.217 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 64.151 0.374 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -179939,18 +179993,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 16 % of the run time was spent in pair search, +74: NOTE: 12 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 186.4 +74: Time: 0.005 0.003 189.7 74: (ns/day) (hour/ns) -74: Performance: 1541.690 0.016 +74: Performance: 554.210 0.043 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (30 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (62 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_input.mdp]: @@ -179978,7 +180032,7 @@ 74: 74: 74: There were 4 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -180018,10 +180072,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.018 0.009 198.5 +74: Time: 0.041 0.021 199.0 74: (ns/day) (hour/ns) -74: Performance: 164.471 0.146 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 70.434 0.341 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -180036,18 +180090,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 17 % of the run time was spent in pair search, +74: NOTE: 10 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 187.0 +74: Time: 0.006 0.003 177.1 74: (ns/day) (hour/ns) -74: Performance: 1555.705 0.015 +74: Performance: 464.565 0.052 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (23 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (52 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_input.mdp]: @@ -180075,7 +180129,7 @@ 74: 74: 74: There were 4 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -180115,10 +180169,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.023 0.011 199.1 +74: Time: 0.055 0.028 199.2 74: (ns/day) (hour/ns) -74: Performance: 129.269 0.186 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 52.858 0.454 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -180133,18 +180187,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 11 % of the run time was spent in pair search, +74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 115.7 +74: Time: 0.003 0.002 185.0 74: (ns/day) (hour/ns) -74: Performance: 870.140 0.028 +74: Performance: 802.579 0.030 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (27 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (66 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_input.mdp]: @@ -180172,7 +180226,7 @@ 74: 74: 74: There were 4 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -180212,10 +180266,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.017 0.009 198.8 +74: Time: 0.063 0.032 199.4 74: (ns/day) (hour/ns) -74: Performance: 168.566 0.142 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 46.419 0.517 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -180230,18 +180284,15 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 17 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 188.4 +74: Time: 0.006 0.003 192.2 74: (ns/day) (hour/ns) -74: Performance: 1582.886 0.015 +74: Performance: 443.527 0.054 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (23 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (65 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_input.mdp]: @@ -180269,7 +180320,7 @@ 74: 74: 74: There were 4 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -180309,10 +180360,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.017 0.008 198.8 +74: Time: 0.058 0.029 199.2 74: (ns/day) (hour/ns) -74: Performance: 173.739 0.138 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 50.249 0.478 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -180327,18 +180378,15 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 17 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 188.3 +74: Time: 0.009 0.005 192.9 74: (ns/day) (hour/ns) -74: Performance: 1499.658 0.016 +74: Performance: 319.301 0.075 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (22 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (70 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_input.mdp]: @@ -180366,7 +180414,7 @@ 74: 74: 74: There were 4 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -180406,10 +180454,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.026 0.013 199.6 +74: Time: 0.064 0.032 199.6 74: (ns/day) (hour/ns) -74: Performance: 114.276 0.210 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 46.102 0.521 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -180424,18 +180472,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 17 % of the run time was spent in pair search, +74: NOTE: 12 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 187.7 +74: Time: 0.004 0.002 187.8 74: (ns/day) (hour/ns) -74: Performance: 1568.779 0.015 +74: Performance: 626.777 0.038 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (27 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (65 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_input.mdp]: @@ -180463,7 +180511,7 @@ 74: 74: 74: There were 4 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -180503,10 +180551,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.027 0.014 199.7 +74: Time: 0.070 0.035 199.6 74: (ns/day) (hour/ns) -74: Performance: 107.143 0.224 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 41.984 0.572 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -180521,18 +180569,15 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 17 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 187.7 +74: Time: 0.006 0.003 189.6 74: (ns/day) (hour/ns) -74: Performance: 1589.011 0.015 +74: Performance: 486.427 0.049 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (27 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (70 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_input.mdp]: @@ -180560,7 +180605,7 @@ 74: 74: 74: There were 4 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -180600,10 +180645,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.033 0.016 199.7 +74: Time: 0.134 0.067 199.8 74: (ns/day) (hour/ns) -74: Performance: 89.075 0.269 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 21.899 1.096 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -180618,18 +180663,15 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 17 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 187.9 +74: Time: 0.011 0.006 192.0 74: (ns/day) (hour/ns) -74: Performance: 1574.794 0.015 +74: Performance: 263.747 0.091 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (30 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (112 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_input.mdp]: @@ -180657,7 +180699,7 @@ 74: 74: 74: There were 4 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -180697,10 +180739,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.030 0.015 199.7 +74: Time: 0.057 0.028 199.5 74: (ns/day) (hour/ns) -74: Performance: 98.807 0.243 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 51.829 0.463 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -180715,18 +180757,15 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 17 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 187.4 +74: Time: 0.003 0.005 61.8 74: (ns/day) (hour/ns) -74: Performance: 1561.225 0.015 +74: Performance: 285.318 0.084 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (28 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (66 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_input.mdp]: @@ -180754,7 +180793,7 @@ 74: 74: 74: There were 4 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -180794,10 +180833,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.028 0.014 199.7 +74: Time: 0.069 0.034 199.6 74: (ns/day) (hour/ns) -74: Performance: 105.676 0.227 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 42.755 0.561 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -180812,18 +180851,15 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 13 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 145.9 +74: Time: 0.008 0.004 192.8 74: (ns/day) (hour/ns) -74: Performance: 1193.914 0.020 +74: Performance: 359.932 0.067 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (31 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (70 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_input.mdp]: @@ -180851,7 +180887,7 @@ 74: 74: 74: There were 4 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -180891,10 +180927,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.027 0.013 199.7 +74: Time: 0.060 0.030 199.6 74: (ns/day) (hour/ns) -74: Performance: 108.946 0.220 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 49.043 0.489 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -180909,18 +180945,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 17 % of the run time was spent in pair search, +74: NOTE: 11 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 187.8 +74: Time: 0.005 0.003 191.4 74: (ns/day) (hour/ns) -74: Performance: 1563.602 0.015 +74: Performance: 572.812 0.042 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (28 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (64 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_input.mdp]: @@ -180948,7 +180984,7 @@ 74: 74: 74: There were 4 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -180988,10 +181024,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.028 0.014 199.7 +74: Time: 0.067 0.034 199.6 74: (ns/day) (hour/ns) -74: Performance: 103.366 0.232 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 43.613 0.550 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -181006,18 +181042,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 16 % of the run time was spent in pair search, +74: NOTE: 11 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 186.5 +74: Time: 0.006 0.003 191.2 74: (ns/day) (hour/ns) -74: Performance: 1453.313 0.017 +74: Performance: 487.659 0.049 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (29 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (68 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_input.mdp]: @@ -181045,7 +181081,7 @@ 74: 74: 74: There were 4 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -181085,10 +181121,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.024 0.012 199.7 +74: Time: 0.053 0.027 199.5 74: (ns/day) (hour/ns) -74: Performance: 124.133 0.193 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 54.999 0.436 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -181103,18 +181139,15 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 17 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 188.2 +74: Time: 0.011 0.006 185.4 74: (ns/day) (hour/ns) -74: Performance: 1573.989 0.015 +74: Performance: 246.020 0.098 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (27 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (65 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_input.mdp]: @@ -181142,7 +181175,7 @@ 74: 74: 74: There were 4 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -181182,10 +181215,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.030 0.015 199.7 +74: Time: 0.059 0.030 199.4 74: (ns/day) (hour/ns) -74: Performance: 97.241 0.247 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 49.549 0.484 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -181200,18 +181233,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 17 % of the run time was spent in pair search, +74: NOTE: 12 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 186.2 +74: Time: 0.006 0.003 190.1 74: (ns/day) (hour/ns) -74: Performance: 1426.724 0.017 +74: Performance: 490.376 0.049 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (31 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (64 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_input.mdp]: @@ -181239,7 +181272,7 @@ 74: 74: 74: There were 4 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -181279,10 +181312,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.033 0.016 199.8 +74: Time: 0.067 0.033 199.6 74: (ns/day) (hour/ns) -74: Performance: 89.068 0.269 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 44.075 0.545 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -181297,18 +181330,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 11 % of the run time was spent in pair search, +74: NOTE: 18 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.002 192.7 +74: Time: 0.003 0.002 185.5 74: (ns/day) (hour/ns) -74: Performance: 907.304 0.026 +74: Performance: 903.976 0.027 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (34 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (68 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_input.mdp]: @@ -181336,7 +181369,7 @@ 74: 74: 74: There were 4 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -181376,10 +181409,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.026 0.013 199.7 +74: Time: 0.060 0.030 199.5 74: (ns/day) (hour/ns) -74: Performance: 111.238 0.216 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 49.239 0.487 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -181394,15 +181427,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: +74: NOTE: 13 % of the run time was spent in pair search, +74: you might want to increase nstlist (this has no effect on accuracy) +74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 111.2 +74: Time: 0.004 0.002 189.7 74: (ns/day) (hour/ns) -74: Performance: 896.478 0.027 +74: Performance: 624.617 0.038 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (31 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (67 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_input.mdp]: @@ -181424,7 +181460,7 @@ 74: 74: 74: There were 3 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 74: @@ -181465,10 +181501,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.024 0.012 199.2 +74: Time: 0.043 0.022 199.0 74: (ns/day) (hour/ns) -74: Performance: 121.854 0.197 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 67.490 0.356 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 74: @@ -181484,18 +181520,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 14 % of the run time was spent in pair search, +74: NOTE: 12 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 154.6 +74: Time: 0.005 0.003 190.4 74: (ns/day) (hour/ns) -74: Performance: 1258.291 0.019 +74: Performance: 512.955 0.047 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (36 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (76 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_input.mdp]: @@ -181517,7 +181553,7 @@ 74: 74: 74: There were 3 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 74: @@ -181558,10 +181594,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.019 0.010 199.0 +74: Time: 0.066 0.033 199.4 74: (ns/day) (hour/ns) -74: Performance: 150.192 0.160 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 44.490 0.539 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 74: @@ -181577,18 +181613,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 14 % of the run time was spent in pair search, +74: NOTE: 18 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 149.1 +74: Time: 0.003 0.002 178.9 74: (ns/day) (hour/ns) -74: Performance: 1211.523 0.020 +74: Performance: 777.362 0.031 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (35 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (86 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_input.mdp]: @@ -181610,7 +181646,7 @@ 74: 74: 74: There were 3 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 74: @@ -181651,10 +181687,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.022 0.011 199.1 +74: Time: 0.053 0.026 199.3 74: (ns/day) (hour/ns) -74: Performance: 130.223 0.184 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 55.723 0.431 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 74: @@ -181670,18 +181706,15 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 19 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 183.2 +74: Time: 0.007 0.004 191.5 74: (ns/day) (hour/ns) -74: Performance: 1261.900 0.019 +74: Performance: 400.689 0.060 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (36 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (81 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_input.mdp]: @@ -181703,7 +181736,7 @@ 74: 74: 74: There were 3 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 74: @@ -181744,10 +181777,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.027 0.013 199.3 +74: Time: 0.032 0.016 198.9 74: (ns/day) (hour/ns) -74: Performance: 109.660 0.219 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 90.501 0.265 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 74: @@ -181763,18 +181796,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 17 % of the run time was spent in pair search, +74: NOTE: 11 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 187.5 +74: Time: 0.003 0.003 111.7 74: (ns/day) (hour/ns) -74: Performance: 1159.969 0.021 +74: Performance: 516.395 0.046 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (41 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (70 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_input.mdp]: @@ -181796,7 +181829,7 @@ 74: 74: 74: There were 3 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 74: @@ -181837,10 +181870,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.024 0.012 199.2 +74: Time: 0.054 0.027 199.2 74: (ns/day) (hour/ns) -74: Performance: 122.069 0.197 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 53.953 0.445 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 74: @@ -181856,18 +181889,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 19 % of the run time was spent in pair search, +74: NOTE: 11 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 185.7 +74: Time: 0.006 0.003 184.7 74: (ns/day) (hour/ns) -74: Performance: 1295.331 0.019 +74: Performance: 478.158 0.050 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (37 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (79 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_input.mdp]: @@ -181889,7 +181922,7 @@ 74: 74: 74: There were 3 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 74: @@ -181930,10 +181963,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.024 0.012 198.8 +74: Time: 0.057 0.029 195.8 74: (ns/day) (hour/ns) -74: Performance: 122.181 0.196 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 50.226 0.478 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 74: @@ -181949,18 +181982,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 16 % of the run time was spent in pair search, +74: NOTE: 10 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 182.9 +74: Time: 0.007 0.004 191.2 74: (ns/day) (hour/ns) -74: Performance: 1524.899 0.016 +74: Performance: 385.857 0.062 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (38 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (84 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_input.mdp]: @@ -181982,7 +182015,7 @@ 74: 74: 74: There were 3 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 74: @@ -182023,10 +182056,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.032 0.016 199.1 +74: Time: 1.128 0.564 200.0 74: (ns/day) (hour/ns) -74: Performance: 91.024 0.264 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 2.604 9.218 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 74: @@ -182042,18 +182075,15 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 19 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 185.4 +74: Time: 0.003 0.021 12.9 74: (ns/day) (hour/ns) -74: Performance: 1253.427 0.019 +74: Performance: 68.888 0.348 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (45 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (729 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_input.mdp]: @@ -182075,7 +182105,7 @@ 74: 74: 74: There were 3 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 74: @@ -182116,10 +182146,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.022 0.011 198.7 +74: Time: 0.729 0.364 199.9 74: (ns/day) (hour/ns) -74: Performance: 130.604 0.184 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 4.030 5.956 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 74: @@ -182135,18 +182165,15 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 19 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 185.4 +74: Time: 0.003 0.057 5.3 74: (ns/day) (hour/ns) -74: Performance: 1303.829 0.018 +74: Performance: 25.583 0.938 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (37 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (674 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_input.mdp]: @@ -182168,7 +182195,7 @@ 74: 74: 74: There were 3 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 74: @@ -182209,10 +182236,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.031 0.015 199.2 +74: Time: 1.740 0.870 200.0 74: (ns/day) (hour/ns) -74: Performance: 95.506 0.251 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 1.688 14.218 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 74: @@ -182228,18 +182255,15 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 18 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 187.0 +74: Time: 0.003 0.037 9.4 74: (ns/day) (hour/ns) -74: Performance: 1154.318 0.021 +74: Performance: 39.991 0.600 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (44 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (1020 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_input.mdp]: @@ -182261,7 +182285,7 @@ 74: 74: 74: There were 3 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 74: @@ -182302,10 +182326,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.021 0.011 199.1 +74: Time: 2.036 1.018 200.0 74: (ns/day) (hour/ns) -74: Performance: 137.176 0.175 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 1.443 16.632 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 74: @@ -182321,18 +182345,15 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 12 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.004 0.002 191.1 +74: Time: 0.003 0.079 4.1 74: (ns/day) (hour/ns) -74: Performance: 745.744 0.032 +74: Performance: 18.602 1.290 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (37 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (1412 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_input.mdp]: @@ -182354,7 +182375,7 @@ 74: 74: 74: There were 3 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 74: @@ -182395,10 +182416,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.028 0.014 199.3 +74: Time: 1.236 0.618 200.0 74: (ns/day) (hour/ns) -74: Performance: 103.425 0.232 -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Performance: 2.376 10.103 +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 74: @@ -182414,19 +182435,19 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 19 % of the run time was spent in pair search, +74: NOTE: 10 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 183.2 +74: Time: 0.006 0.003 192.1 74: (ns/day) (hour/ns) -74: Performance: 1279.193 0.019 +74: Performance: 466.959 0.051 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (41 ms) -74: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (1091 ms total) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (711 ms) +74: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (6488 ms total) 74: 74: [----------] 2 tests from Angles1/SimpleMdrunTest 74: [ RUN ] Angles1/SimpleMdrunTest.WithinTolerances/0 @@ -182454,7 +182475,7 @@ 74: 74: 74: There were 3 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Angles1_SimpleMdrunTest_WithinTolerances_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -182486,12 +182507,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.018 0.009 199.0 +74: Time: 0.059 0.030 199.6 74: (ns/day) (hour/ns) -74: Performance: 499.494 0.048 +74: Performance: 148.566 0.162 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Angles1_SimpleMdrunTest_WithinTolerances_0.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 5 time 0.020 Reading energy frame 6 time 0.024 Reading energy frame 7 time 0.028 Reading energy frame 8 time 0.032 Reading energy frame 9 time 0.036 Reading energy frame 10 time 0.040 Reading energy frame 11 time 0.044 Reading energy frame 12 time 0.048 Reading energy frame 13 time 0.050 Last energy frame read 13 time 0.050 -74: [ OK ] Angles1/SimpleMdrunTest.WithinTolerances/0 (17 ms) +74: [ OK ] Angles1/SimpleMdrunTest.WithinTolerances/0 (37 ms) 74: [ RUN ] Angles1/SimpleMdrunTest.WithinTolerances/1 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Angles1_SimpleMdrunTest_WithinTolerances_1_input.mdp]: @@ -182517,7 +182538,7 @@ 74: 74: 74: There were 3 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Angles1_SimpleMdrunTest_WithinTolerances_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -182549,18 +182570,18 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.021 0.011 199.5 +74: Time: 0.042 0.021 199.3 74: (ns/day) (hour/ns) -74: Performance: 419.392 0.057 +74: Performance: 210.317 0.114 74: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Angles1_SimpleMdrunTest_WithinTolerances_1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 5 time 0.020 Reading energy frame 6 time 0.024 Reading energy frame 7 time 0.028 Reading energy frame 8 time 0.032 Reading energy frame 9 time 0.036 Reading energy frame 10 time 0.040 Reading energy frame 11 time 0.044 Reading energy frame 12 time 0.048 Reading energy frame 13 time 0.050 Last energy frame read 13 time 0.050 -74: [ OK ] Angles1/SimpleMdrunTest.WithinTolerances/1 (17 ms) -74: [----------] 2 tests from Angles1/SimpleMdrunTest (35 ms total) +74: [ OK ] Angles1/SimpleMdrunTest.WithinTolerances/1 (36 ms) +74: [----------] 2 tests from Angles1/SimpleMdrunTest (73 ms total) 74: 74: [----------] Global test environment tear-down -74: [==========] 53 tests from 5 test suites ran. (10618 ms total) +74: [==========] 53 tests from 5 test suites ran. (12561 ms total) 74: [ PASSED ] 53 tests. -74/92 Test #74: MdrunNonIntegratorTests ................... Passed 10.63 sec +74/92 Test #74: MdrunNonIntegratorTests ................... Passed 12.60 sec test 75 Start 75: MdrunTpiTests @@ -182573,7 +182594,7 @@ 75: [ RUN ] Simple/TpiTest.ReproducesOutput/0 75: Generating 1-4 interactions: fudge = 0.5 75: Number of degrees of freedom in T-Coupling group System is 1308.00 -75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +75: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Simple_TpiTest_ReproducesOutput_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 75: TPI is not implemented for GPUs. 75: @@ -182598,11 +182619,11 @@ 75: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 75: 75: This run will generate roughly 0 Mb of data -75: [ OK ] Simple/TpiTest.ReproducesOutput/0 (311 ms) +75: [ OK ] Simple/TpiTest.ReproducesOutput/0 (553 ms) 75: [ RUN ] Simple/TpiTest.ReproducesOutput/1 75: Generating 1-4 interactions: fudge = 0.5 75: Number of degrees of freedom in T-Coupling group System is 1308.00 -75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +75: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Simple_TpiTest_ReproducesOutput_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 75: TPI is not implemented for GPUs. 75: @@ -182627,11 +182648,11 @@ 75: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 75: 75: This run will generate roughly 0 Mb of data -75: [ OK ] Simple/TpiTest.ReproducesOutput/1 (290 ms) +75: [ OK ] Simple/TpiTest.ReproducesOutput/1 (744 ms) 75: [ RUN ] Simple/TpiTest.ReproducesOutput/2 75: Generating 1-4 interactions: fudge = 0.5 75: Number of degrees of freedom in T-Coupling group System is 1308.00 -75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +75: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Simple_TpiTest_ReproducesOutput_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 75: TPI is not implemented for GPUs. 75: @@ -182656,13 +182677,13 @@ 75: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 75: 75: This run will generate roughly 0 Mb of data -75: [ OK ] Simple/TpiTest.ReproducesOutput/2 (293 ms) -75: [----------] 3 tests from Simple/TpiTest (894 ms total) +75: [ OK ] Simple/TpiTest.ReproducesOutput/2 (531 ms) +75: [----------] 3 tests from Simple/TpiTest (1829 ms total) 75: 75: [----------] Global test environment tear-down -75: [==========] 3 tests from 1 test suite ran. (919 ms total) +75: [==========] 3 tests from 1 test suite ran. (1879 ms total) 75: [ PASSED ] 3 tests. -75/92 Test #75: MdrunTpiTests ............................. Passed 0.93 sec +75/92 Test #75: MdrunTpiTests ............................. Passed 1.90 sec test 76 Start 76: MdrunMpiTests @@ -182694,7 +182715,7 @@ 76: 76: 76: There were 3 NOTEs -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 2 MPI threads @@ -182710,16 +182731,16 @@ 76: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 76: Reading frame 0 time 0.000 Last frame 0 time 0.000 76: -76: NOTE: 22 % of the run time was spent in domain decomposition, -76: 11 % of the run time was spent in pair search, +76: NOTE: 26 % of the run time was spent in domain decomposition, +76: 16 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.000 380.1 +76: Time: 0.002 0.000 380.4 76: (ns/day) (hour/ns) -76: Performance: 214.367 0.112 +76: Performance: 176.688 0.136 76: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as double precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -17040513 +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1912438778 76: 76: Generated 10 of the 10 non-bonded parameter combinations 76: @@ -182730,7 +182751,7 @@ 76: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 76: 76: This run will generate roughly 0 Mb of data -76: [ OK ] MimicTest.OneQuantumMol (6 ms) +76: [ OK ] MimicTest.OneQuantumMol (12 ms) 76: [ RUN ] MimicTest.AllQuantumMol 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: @@ -182753,7 +182774,7 @@ 76: 76: 76: There were 3 NOTEs -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 2 MPI threads @@ -182769,16 +182790,16 @@ 76: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 76: Reading frame 0 time 0.000 Last frame 0 time 0.000 76: -76: NOTE: 24 % of the run time was spent in domain decomposition, -76: 14 % of the run time was spent in pair search, +76: NOTE: 11 % of the run time was spent in domain decomposition, +76: 4 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.000 378.0 +76: Time: 0.006 0.001 393.5 76: (ns/day) (hour/ns) -76: Performance: 235.012 0.102 +76: Performance: 60.580 0.396 76: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as double precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -638951939 +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1360200257 76: 76: Generated 10 of the 10 non-bonded parameter combinations 76: @@ -182789,7 +182810,7 @@ 76: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 76: 76: This run will generate roughly 0 Mb of data -76: [ OK ] MimicTest.AllQuantumMol (5 ms) +76: [ OK ] MimicTest.AllQuantumMol (13 ms) 76: [ RUN ] MimicTest.TwoQuantumMol 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: @@ -182812,7 +182833,7 @@ 76: 76: 76: There were 3 NOTEs -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 2 MPI threads @@ -182828,16 +182849,19 @@ 76: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 76: Reading frame 0 time 0.000 Last frame 0 time 0.000 76: -76: NOTE: 28 % of the run time was spent in domain decomposition, -76: 16 % of the run time was spent in pair search, +76: NOTE: 27 % of the run time was spent in domain decomposition, +76: 15 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: +76: NOTE: 5 % of the run time was spent communicating energies, +76: you might want to increase some nst* mdp options +76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.000 377.9 +76: Time: 0.002 0.000 380.2 76: (ns/day) (hour/ns) -76: Performance: 210.875 0.114 +76: Performance: 203.818 0.118 76: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as double precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -4262985 +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -849602049 76: 76: Generated 10 of the 10 non-bonded parameter combinations 76: @@ -182848,7 +182872,7 @@ 76: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 76: 76: This run will generate roughly 0 Mb of data -76: [ OK ] MimicTest.TwoQuantumMol (5 ms) +76: [ OK ] MimicTest.TwoQuantumMol (11 ms) 76: [ RUN ] MimicTest.BondCuts 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: @@ -182871,7 +182895,7 @@ 76: 76: 76: There were 3 NOTEs -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 2 MPI threads @@ -182887,16 +182911,16 @@ 76: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 76: Reading frame 0 time 0.000 Last frame 0 time 0.000 76: -76: NOTE: 19 % of the run time was spent in domain decomposition, -76: 17 % of the run time was spent in pair search, +76: NOTE: 23 % of the run time was spent in domain decomposition, +76: 12 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 382.6 +76: Time: 0.003 0.001 386.9 76: (ns/day) (hour/ns) -76: Performance: 163.939 0.146 +76: Performance: 130.145 0.184 76: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as double precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1849290679 +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -44597257 76: 76: Generated 2211 of the 2211 non-bonded parameter combinations 76: @@ -182915,8 +182939,8 @@ 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data -76: [ OK ] MimicTest.BondCuts (15 ms) -76: [----------] 4 tests from MimicTest (33 ms total) +76: [ OK ] MimicTest.BondCuts (30 ms) +76: [----------] 4 tests from MimicTest (67 ms total) 76: 76: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest 76: Generating 1-4 interactions: fudge = 0.5 @@ -182959,7 +182983,7 @@ 76: 76: 76: There was 1 NOTE -76: Setting the LD random seed to -16777823 +76: Setting the LD random seed to -252809479 76: 76: Generated 3 of the 3 non-bonded parameter combinations 76: @@ -182970,7 +182994,7 @@ 76: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2_and_vacuum.gro', all velocities are zero 76: 76: This run will generate roughly 0 Mb of data -76: Setting the LD random seed to -88604689 +76: Setting the LD random seed to -37782529 76: 76: Generated 3 of the 3 non-bonded parameter combinations 76: @@ -182989,7 +183013,7 @@ 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data -76: Setting the LD random seed to 1841150967 +76: Setting the LD random seed to -1396736017 76: 76: Generated 3 of the 3 non-bonded parameter combinations 76: @@ -183006,7 +183030,7 @@ 76: Estimate for the relative computational load of the PME mesh part: 1.00 76: 76: This run will generate roughly 0 Mb of data -76: Setting the LD random seed to -8810633 +76: Setting the LD random seed to -144279014 76: 76: Generated 3 of the 3 non-bonded parameter combinations 76: @@ -183032,7 +183056,7 @@ 76: 76: This run will generate roughly 0 Mb of data 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_RF_No.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 2 MPI threads @@ -183050,21 +183074,20 @@ 76: 76: 76: Dynamic load balancing report: -76: DLB was turned on during the run due to measured imbalance. -76: Average load imbalance: 11.4%. -76: The balanceable part of the MD step is 43%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 4.9%. -76: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +76: DLB was off during the run due to low measured imbalance. +76: Average load imbalance: 1.5%. +76: The balanceable part of the MD step is 46%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 0.7%. 76: 76: -76: NOTE: 42 % of the run time was spent communicating energies, +76: NOTE: 45 % of the run time was spent communicating energies, 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.030 0.008 397.8 +76: Time: 0.055 0.014 398.2 76: (ns/day) (hour/ns) -76: Performance: 240.178 0.100 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (10 ms) +76: Performance: 130.273 0.184 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (19 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 76: ./src/programs/mdrun/tests/domain_decomposition.cpp:385: Skipped 76: Test configuration is invalid: @@ -183079,7 +183102,7 @@ 76: 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_RF_TemperatureAndPressure.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 76: Changing nstlist from 10 to 50, rlist from 1.009 to 1.15 76: @@ -183096,14 +183119,14 @@ 76: 76: Writing final coordinates. 76: -76: NOTE: 40 % of the run time was spent communicating energies, +76: NOTE: 43 % of the run time was spent communicating energies, 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.025 0.006 395.2 +76: Time: 0.038 0.009 396.9 76: (ns/day) (hour/ns) -76: Performance: 291.075 0.082 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (10 ms) +76: Performance: 192.040 0.125 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (14 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 76: ./src/programs/mdrun/tests/domain_decomposition.cpp:385: Skipped 76: Test configuration is invalid: @@ -183118,7 +183141,7 @@ 76: 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_No.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 2 MPI threads @@ -183137,21 +183160,21 @@ 76: 76: Dynamic load balancing report: 76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 10.7%. -76: The balanceable part of the MD step is 8%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 0.8%. +76: Average load imbalance: 2.5%. +76: The balanceable part of the MD step is 4%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 0.1%. 76: 76: -76: NOTE: 24 % of the run time was spent communicating energies, +76: NOTE: 21 % of the run time was spent communicating energies, 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.059 0.015 397.9 +76: Time: 0.120 0.030 398.7 76: (ns/day) (hour/ns) -76: Performance: 121.750 0.197 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (138 ms) +76: Performance: 60.106 0.399 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (160 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_No.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 2 MPI threads @@ -183168,10 +183191,10 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.055 0.014 396.9 +76: Time: 0.102 0.026 397.5 76: (ns/day) (hour/ns) -76: Performance: 132.037 0.182 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (82 ms) +76: Performance: 70.570 0.340 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (98 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 76: ./src/programs/mdrun/tests/domain_decomposition.cpp:385: Skipped 76: Test configuration is invalid: @@ -183179,7 +183202,7 @@ 76: 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_TemperatureAndPressure.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 76: Changing nstlist from 10 to 100, rlist from 1 to 1 76: @@ -183196,16 +183219,16 @@ 76: 76: Writing final coordinates. 76: -76: NOTE: 28 % of the run time was spent communicating energies, +76: NOTE: 17 % of the run time was spent communicating energies, 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.073 0.018 398.4 +76: Time: 0.105 0.026 398.5 76: (ns/day) (hour/ns) -76: Performance: 98.553 0.244 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (34 ms) +76: Performance: 69.012 0.348 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (53 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_TemperatureAndPressure.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 76: Changing nstlist from 10 to 100, rlist from 1 to 1 76: @@ -183223,20 +183246,20 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.061 0.015 397.8 +76: Time: 0.094 0.024 396.9 76: (ns/day) (hour/ns) -76: Performance: 118.190 0.203 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (29 ms) +76: Performance: 76.666 0.313 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (50 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 76: ./src/programs/mdrun/tests/domain_decomposition.cpp:385: Skipped 76: Test configuration is invalid: 76: Cannot use two separate PME ranks when there are less than four ranks total 76: 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) -76: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (307 ms total) +76: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (398 ms total) 76: 76: [----------] Global test environment tear-down -76: [==========] 16 tests from 2 test suites ran. (405 ms total) +76: [==========] 16 tests from 2 test suites ran. (577 ms total) 76: [ PASSED ] 10 tests. 76: [ SKIPPED ] 6 tests, listed below: 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 @@ -183245,7 +183268,7 @@ 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 -76/92 Test #76: MdrunMpiTests ............................. Passed 0.42 sec +76/92 Test #76: MdrunMpiTests ............................. Passed 0.60 sec test 77 Start 77: MdrunMultiSimTests @@ -183262,12 +183285,12 @@ 77: [----------] 2 tests from InNvt/MultiSimTerminationTest (0 ms total) 77: 77: [----------] Global test environment tear-down -77: [==========] 2 tests from 1 test suite ran. (27 ms total) +77: [==========] 2 tests from 1 test suite ran. (41 ms total) 77: [ PASSED ] 2 tests. 77: 77: YOU HAVE 4 DISABLED TESTS 77: -77/92 Test #77: MdrunMultiSimTests ........................ Passed 0.04 sec +77/92 Test #77: MdrunMultiSimTests ........................ Passed 0.06 sec test 78 Start 78: MdrunMultiSimReplexTests @@ -183282,12 +183305,12 @@ 78: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest (0 ms total) 78: 78: [----------] Global test environment tear-down -78: [==========] 1 test from 1 test suite ran. (32 ms total) +78: [==========] 1 test from 1 test suite ran. (47 ms total) 78: [ PASSED ] 1 test. 78: 78: YOU HAVE 4 DISABLED TESTS 78: -78/92 Test #78: MdrunMultiSimReplexTests .................. Passed 0.04 sec +78/92 Test #78: MdrunMultiSimReplexTests .................. Passed 0.07 sec test 79 Start 79: MdrunMultiSimReplexEquivalenceTests @@ -183300,7 +183323,7 @@ 79: 79: YOU HAVE 10 DISABLED TESTS 79: -79/92 Test #79: MdrunMultiSimReplexEquivalenceTests ....... Passed 0.01 sec +79/92 Test #79: MdrunMultiSimReplexEquivalenceTests ....... Passed 0.02 sec test 80 Start 80: MdrunMpi1RankPmeTests @@ -183347,7 +183370,7 @@ 80: 80: 80: There were 3 NOTEs -80: Setting the LD random seed to 1040187063 +80: Setting the LD random seed to -118030539 80: 80: Generated 8 of the 10 non-bonded parameter combinations 80: @@ -183372,7 +183395,7 @@ 80: Estimate for the relative computational load of the PME mesh part: 1.00 80: 80: This run will generate roughly 0 Mb of data -80: Setting the LD random seed to -1985033393 +80: Setting the LD random seed to -4232212 80: 80: Generated 8 of the 10 non-bonded parameter combinations 80: @@ -183400,7 +183423,7 @@ 80: 80: This run will generate roughly 0 Mb of data 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 1 MPI thread @@ -183417,13 +183440,13 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.027 0.014 199.2 +80: Time: 0.063 0.032 199.4 80: (ns/day) (hour/ns) -80: Performance: 131.956 0.182 +80: Performance: 57.396 0.418 80: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_cpu.edr as double precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (139 ms) +80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (166 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 1 MPI thread @@ -183440,11 +183463,11 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.025 0.013 199.0 +80: Time: 0.073 0.036 199.5 80: (ns/day) (hour/ns) -80: Performance: 142.440 0.168 +80: Performance: 49.845 0.481 80: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_auto.edr as double precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (18 ms) +80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (44 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu 80: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 80: Test is being skipped because: @@ -183473,7 +183496,7 @@ 80: 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_auto (0 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_with_walls.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 1 MPI thread @@ -183488,11 +183511,11 @@ 80: 0 steps, 0.0 ps. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.004 0.002 195.0 +80: Time: 0.009 0.004 195.6 80: (ns/day) (hour/ns) -80: Performance: 43.322 0.554 +80: Performance: 19.553 1.227 80: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_0__pme_cpu.edr as double precision energy file -80: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (424 ms) +80: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (469 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_cpu 80: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 80: Test is being skipped because: @@ -183580,7 +183603,7 @@ 80: 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu (0 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 1 MPI thread @@ -183597,11 +183620,11 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.027 0.014 199.4 +80: Time: 0.064 0.032 199.4 80: (ns/day) (hour/ns) -80: Performance: 132.144 0.182 +80: Performance: 56.697 0.423 80: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__tunepme__npme_0__pme_cpu.edr as double precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (19 ms) +80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (43 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 80: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 80: Test is being skipped because: @@ -183620,10 +183643,10 @@ 80: Non-GPU build of GROMACS. 80: 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu (0 ms) -80: [----------] 19 tests from ReproducesEnergies/PmeTest (604 ms total) +80: [----------] 19 tests from ReproducesEnergies/PmeTest (725 ms total) 80: 80: [----------] Global test environment tear-down -80: [==========] 19 tests from 1 test suite ran. (641 ms total) +80: [==========] 19 tests from 1 test suite ran. (769 ms total) 80: [ PASSED ] 4 tests. 80: [ SKIPPED ] 15 tests, listed below: 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu @@ -183641,7 +183664,7 @@ 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu -80/92 Test #80: MdrunMpi1RankPmeTests ..................... Passed 0.65 sec +80/92 Test #80: MdrunMpi1RankPmeTests ..................... Passed 0.79 sec test 81 Start 81: MdrunMpi2RankPmeTests @@ -183688,7 +183711,7 @@ 81: 81: 81: There were 3 NOTEs -81: Setting the LD random seed to -272110092 +81: Setting the LD random seed to -1096827393 81: 81: Generated 8 of the 10 non-bonded parameter combinations 81: @@ -183713,7 +183736,7 @@ 81: Estimate for the relative computational load of the PME mesh part: 1.00 81: 81: This run will generate roughly 0 Mb of data -81: Setting the LD random seed to -44172547 +81: Setting the LD random seed to -30524452 81: 81: Generated 8 of the 10 non-bonded parameter combinations 81: @@ -183741,7 +183764,7 @@ 81: 81: This run will generate roughly 0 Mb of data 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 2 MPI threads @@ -183760,22 +183783,22 @@ 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 15.3%. +81: Average load imbalance: 6.8%. 81: The balanceable part of the MD step is 10%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 1.5%. +81: Part of the total run time spent waiting due to load imbalance: 0.7%. 81: 81: -81: NOTE: 21 % of the run time was spent communicating energies, +81: NOTE: 14 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.060 0.015 397.9 +81: Time: 0.126 0.032 398.6 81: (ns/day) (hour/ns) -81: Performance: 119.714 0.200 +81: Performance: 57.452 0.418 81: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_cpu.edr as double precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (139 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (168 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 2 MPI threads @@ -183794,20 +183817,20 @@ 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 13.9%. -81: The balanceable part of the MD step is 11%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 1.5%. +81: Average load imbalance: 8.1%. +81: The balanceable part of the MD step is 20%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 1.6%. 81: 81: -81: NOTE: 18 % of the run time was spent communicating energies, +81: NOTE: 14 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.052 0.013 397.5 +81: Time: 0.198 0.050 399.0 81: (ns/day) (hour/ns) -81: Performance: 137.931 0.174 +81: Performance: 36.612 0.656 81: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_auto.edr as double precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (21 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (64 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: @@ -183839,7 +183862,7 @@ 81: 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_auto (0 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_with_walls.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 2 MPI threads @@ -183854,11 +183877,11 @@ 81: 0 steps, 0.0 ps. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.008 0.002 338.5 +81: Time: 0.015 0.004 381.5 81: (ns/day) (hour/ns) -81: Performance: 38.253 0.627 +81: Performance: 21.790 1.101 81: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_0__pme_cpu.edr as double precision energy file -81: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (405 ms) +81: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (426 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: @@ -183880,7 +183903,7 @@ 81: 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_gpu (0 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_cpu -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 2 MPI threads @@ -183897,13 +183920,13 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.058 0.015 397.1 +81: Time: 0.128 0.032 398.2 81: (ns/day) (hour/ns) -81: Performance: 124.053 0.193 +81: Performance: 56.288 0.426 81: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_1__pme_cpu.edr as double precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_cpu (83 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_cpu (113 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 2 MPI threads @@ -183920,11 +183943,11 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.062 0.016 398.0 +81: Time: 0.145 0.036 398.6 81: (ns/day) (hour/ns) -81: Performance: 116.730 0.206 +81: Performance: 49.976 0.480 81: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_1__pme_auto.edr as double precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto (21 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto (45 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: @@ -183953,7 +183976,7 @@ 81: 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_auto (0 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_cpu -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_with_walls.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 2 MPI threads @@ -183968,11 +183991,11 @@ 81: 0 steps, 0.0 ps. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.009 0.002 383.6 +81: Time: 0.018 0.005 384.1 81: (ns/day) (hour/ns) -81: Performance: 37.151 0.646 +81: Performance: 18.665 1.286 81: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_1__pme_cpu.edr as double precision energy file -81: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_cpu (325 ms) +81: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_cpu (296 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: @@ -183992,7 +184015,7 @@ 81: 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu (0 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 2 MPI threads @@ -184011,20 +184034,20 @@ 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 8.3%. -81: The balanceable part of the MD step is 8%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.6%. +81: Average load imbalance: 0.6%. +81: The balanceable part of the MD step is 24%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.1%. 81: 81: -81: NOTE: 20 % of the run time was spent communicating energies, +81: NOTE: 13 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.056 0.014 397.5 +81: Time: 0.123 0.031 398.4 81: (ns/day) (hour/ns) -81: Performance: 129.398 0.185 +81: Performance: 58.987 0.407 81: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__tunepme__npme_0__pme_cpu.edr as double precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (23 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (43 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: @@ -184045,10 +184068,10 @@ 81: Non-GPU build of GROMACS. 81: 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu (0 ms) -81: [----------] 19 tests from ReproducesEnergies/PmeTest (1022 ms total) +81: [----------] 19 tests from ReproducesEnergies/PmeTest (1161 ms total) 81: 81: [----------] Global test environment tear-down -81: [==========] 19 tests from 1 test suite ran. (1054 ms total) +81: [==========] 19 tests from 1 test suite ran. (1210 ms total) 81: [ PASSED ] 7 tests. 81: [ SKIPPED ] 12 tests, listed below: 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu @@ -184063,7 +184086,7 @@ 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu -81/92 Test #81: MdrunMpi2RankPmeTests ..................... Passed 1.07 sec +81/92 Test #81: MdrunMpi2RankPmeTests ..................... Passed 1.23 sec test 82 Start 82: MdrunCoordinationBasicTests1Rank @@ -184092,7 +184115,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 1 MPI thread @@ -184121,9 +184144,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.009 0.009 99.5 +82: Time: 0.017 0.018 99.6 82: (ns/day) (hour/ns) -82: Performance: 167.973 0.143 +82: Performance: 83.617 0.287 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -184142,7 +184165,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 1 MPI thread @@ -184171,9 +184194,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.005 0.005 99.2 +82: Time: 0.010 0.010 99.4 82: (ns/day) (hour/ns) -82: Performance: 286.980 0.084 +82: Performance: 151.780 0.158 82: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -184207,7 +184230,7 @@ 82: 82: 82: There were 5 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 1 MPI thread @@ -184236,9 +184259,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.006 0.006 99.3 +82: Time: 0.008 0.008 99.3 82: (ns/day) (hour/ns) -82: Performance: 245.510 0.098 +82: Performance: 178.957 0.134 82: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -184268,7 +184291,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 1 MPI thread @@ -184297,9 +184320,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.009 0.009 99.6 +82: Time: 0.013 0.014 99.5 82: (ns/day) (hour/ns) -82: Performance: 156.774 0.153 +82: Performance: 108.484 0.221 82: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 82: @@ -184329,7 +184352,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 1 MPI thread @@ -184358,9 +184381,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.012 0.012 99.7 +82: Time: 0.015 0.015 99.5 82: (ns/day) (hour/ns) -82: Performance: 125.322 0.192 +82: Performance: 98.713 0.243 82: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 82: @@ -184390,7 +184413,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 1 MPI thread @@ -184419,18 +184442,18 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.007 0.007 99.3 +82: Time: 0.025 0.025 99.6 82: (ns/day) (hour/ns) -82: Performance: 217.412 0.110 +82: Performance: 59.138 0.406 82: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -82: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (82 ms) -82: [----------] 1 test from BasicPropagators/PeriodicActionsTest (82 ms total) +82: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (144 ms) +82: [----------] 1 test from BasicPropagators/PeriodicActionsTest (144 ms total) 82: 82: [----------] Global test environment tear-down -82: [==========] 1 test from 1 test suite ran. (104 ms total) +82: [==========] 1 test from 1 test suite ran. (197 ms total) 82: [ PASSED ] 1 test. -82/92 Test #82: MdrunCoordinationBasicTests1Rank .......... Passed 0.12 sec +82/92 Test #82: MdrunCoordinationBasicTests1Rank .......... Passed 0.21 sec test 83 Start 83: MdrunCoordinationBasicTests2Ranks @@ -184459,7 +184482,7 @@ 83: 83: 83: There were 3 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 2 MPI threads @@ -184493,18 +184516,18 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 3.1%. -83: The balanceable part of the MD step is 50%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 1.5%. +83: Average load imbalance: 1.0%. +83: The balanceable part of the MD step is 56%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 0.5%. 83: 83: -83: NOTE: 43 % of the run time was spent communicating energies, +83: NOTE: 48 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.017 0.009 189.3 +83: Time: 0.060 0.030 199.6 83: (ns/day) (hour/ns) -83: Performance: 159.174 0.151 +83: Performance: 49.208 0.488 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -184523,7 +184546,7 @@ 83: 83: 83: There were 3 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 2 MPI threads @@ -184557,18 +184580,18 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 0.9%. -83: The balanceable part of the MD step is 50%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 0.4%. +83: Average load imbalance: 1.3%. +83: The balanceable part of the MD step is 53%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 0.7%. 83: 83: -83: NOTE: 45 % of the run time was spent communicating energies, +83: NOTE: 46 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.015 0.007 198.3 +83: Time: 0.020 0.010 198.8 83: (ns/day) (hour/ns) -83: Performance: 199.818 0.120 +83: Performance: 145.184 0.165 83: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 83: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -184602,7 +184625,7 @@ 83: 83: 83: There were 5 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 2 MPI threads @@ -184637,17 +184660,17 @@ 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. 83: Average load imbalance: 3.2%. -83: The balanceable part of the MD step is 43%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 1.4%. +83: The balanceable part of the MD step is 21%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 0.7%. 83: 83: -83: NOTE: 45 % of the run time was spent communicating energies, +83: NOTE: 41 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.011 0.006 197.9 +83: Time: 0.019 0.010 198.6 83: (ns/day) (hour/ns) -83: Performance: 257.944 0.093 +83: Performance: 154.103 0.156 83: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 83: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -184677,7 +184700,7 @@ 83: 83: 83: There were 4 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 2 MPI threads @@ -184711,18 +184734,18 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 3.3%. -83: The balanceable part of the MD step is 42%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 1.4%. +83: Average load imbalance: 3.9%. +83: The balanceable part of the MD step is 22%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 0.9%. 83: 83: -83: NOTE: 44 % of the run time was spent communicating energies, +83: NOTE: 48 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.015 0.008 188.6 +83: Time: 0.039 0.020 199.3 83: (ns/day) (hour/ns) -83: Performance: 180.285 0.133 +83: Performance: 74.289 0.323 83: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 83: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 83: @@ -184752,7 +184775,7 @@ 83: 83: 83: There were 4 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 2 MPI threads @@ -184786,18 +184809,18 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 3.1%. -83: The balanceable part of the MD step is 41%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 1.3%. +83: Average load imbalance: 0.5%. +83: The balanceable part of the MD step is 18%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 0.1%. 83: 83: -83: NOTE: 47 % of the run time was spent communicating energies, +83: NOTE: 48 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.016 0.008 198.5 +83: Time: 0.028 0.014 198.9 83: (ns/day) (hour/ns) -83: Performance: 177.166 0.135 +83: Performance: 104.140 0.230 83: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 83: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 83: @@ -184827,7 +184850,7 @@ 83: 83: 83: There were 4 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 2 MPI threads @@ -184861,27 +184884,27 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 2.9%. -83: The balanceable part of the MD step is 41%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 1.2%. +83: Average load imbalance: 2.0%. +83: The balanceable part of the MD step is 47%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 0.9%. 83: 83: 83: NOTE: 47 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.022 0.011 198.4 +83: Time: 0.023 0.012 198.5 83: (ns/day) (hour/ns) -83: Performance: 131.348 0.183 +83: Performance: 124.475 0.193 83: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 83: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -83: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (90 ms) -83: [----------] 1 test from BasicPropagators/PeriodicActionsTest (90 ms total) +83: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (155 ms) +83: [----------] 1 test from BasicPropagators/PeriodicActionsTest (155 ms total) 83: 83: [----------] Global test environment tear-down -83: [==========] 1 test from 1 test suite ran. (114 ms total) +83: [==========] 1 test from 1 test suite ran. (215 ms total) 83: [ PASSED ] 1 test. -83/92 Test #83: MdrunCoordinationBasicTests2Ranks ......... Passed 0.13 sec +83/92 Test #83: MdrunCoordinationBasicTests2Ranks ......... Passed 0.23 sec test 84 Start 84: MdrunCoordinationCouplingTests1Rank @@ -184910,7 +184933,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -184939,9 +184962,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.4 +84: Time: 0.017 0.017 99.6 84: (ns/day) (hour/ns) -84: Performance: 172.871 0.139 +84: Performance: 84.494 0.284 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -184960,7 +184983,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -184989,9 +185012,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.5 +84: Time: 0.009 0.009 99.6 84: (ns/day) (hour/ns) -84: Performance: 212.735 0.113 +84: Performance: 160.403 0.150 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -185020,7 +185043,7 @@ 84: 84: 84: There were 4 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -185049,9 +185072,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.5 +84: Time: 0.008 0.008 99.5 84: (ns/day) (hour/ns) -84: Performance: 240.648 0.100 +84: Performance: 186.713 0.129 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -185081,7 +185104,7 @@ 84: 84: 84: There were 4 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -185110,9 +185133,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.010 0.010 99.7 +84: Time: 0.020 0.020 99.8 84: (ns/day) (hour/ns) -84: Performance: 147.319 0.163 +84: Performance: 72.159 0.333 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 84: @@ -185142,7 +185165,7 @@ 84: 84: 84: There were 4 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -185171,9 +185194,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.4 +84: Time: 0.016 0.016 99.8 84: (ns/day) (hour/ns) -84: Performance: 206.178 0.116 +84: Performance: 91.541 0.262 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 84: @@ -185203,7 +185226,7 @@ 84: 84: 84: There were 4 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -185232,12 +185255,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.6 +84: Time: 0.014 0.014 99.7 84: (ns/day) (hour/ns) -84: Performance: 215.662 0.111 +84: Performance: 105.333 0.228 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (77 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (130 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -185265,7 +185288,7 @@ 84: There were 3 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -185294,9 +185317,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.6 +84: Time: 0.014 0.014 99.7 84: (ns/day) (hour/ns) -84: Performance: 161.517 0.149 +84: Performance: 103.996 0.231 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -185323,7 +185346,7 @@ 84: There were 3 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -185352,9 +185375,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.6 +84: Time: 0.012 0.012 99.5 84: (ns/day) (hour/ns) -84: Performance: 216.184 0.111 +84: Performance: 122.701 0.196 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -185383,7 +185406,7 @@ 84: There were 3 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -185412,9 +185435,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.3 +84: Time: 0.011 0.011 99.2 84: (ns/day) (hour/ns) -84: Performance: 243.329 0.099 +84: Performance: 130.959 0.183 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -185444,7 +185467,7 @@ 84: There were 3 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -185473,9 +185496,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.6 +84: Time: 0.015 0.016 99.5 84: (ns/day) (hour/ns) -84: Performance: 182.331 0.132 +84: Performance: 94.440 0.254 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 84: @@ -185505,7 +185528,7 @@ 84: There were 3 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -185534,9 +185557,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.4 +84: Time: 0.014 0.014 99.5 84: (ns/day) (hour/ns) -84: Performance: 205.950 0.117 +84: Performance: 106.045 0.226 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 84: @@ -185566,7 +185589,7 @@ 84: There were 3 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -185595,12 +185618,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.6 +84: Time: 0.014 0.014 99.6 84: (ns/day) (hour/ns) -84: Performance: 156.591 0.153 +84: Performance: 102.380 0.234 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (77 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (134 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -185620,7 +185643,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -185649,9 +185672,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.3 +84: Time: 0.012 0.012 99.5 84: (ns/day) (hour/ns) -84: Performance: 230.122 0.104 +84: Performance: 119.891 0.200 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -185670,7 +185693,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -185699,9 +185722,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.5 +84: Time: 0.010 0.010 99.4 84: (ns/day) (hour/ns) -84: Performance: 249.034 0.096 +84: Performance: 145.081 0.165 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -185722,7 +185745,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -185751,9 +185774,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.5 +84: Time: 0.011 0.011 99.1 84: (ns/day) (hour/ns) -84: Performance: 264.801 0.091 +84: Performance: 134.514 0.178 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -185775,7 +185798,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -185804,9 +185827,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.3 +84: Time: 0.014 0.014 99.5 84: (ns/day) (hour/ns) -84: Performance: 232.151 0.103 +84: Performance: 104.465 0.230 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 84: @@ -185828,7 +185851,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -185857,9 +185880,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.5 +84: Time: 0.040 0.040 99.8 84: (ns/day) (hour/ns) -84: Performance: 214.461 0.112 +84: Performance: 36.333 0.661 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 84: @@ -185881,7 +185904,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -185910,12 +185933,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.010 0.011 99.5 +84: Time: 0.014 0.014 98.9 84: (ns/day) (hour/ns) -84: Performance: 139.370 0.172 +84: Performance: 103.717 0.231 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (73 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (151 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -185935,7 +185958,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -185966,7 +185989,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.012 0.012 99.5 84: (ns/day) (hour/ns) -84: Performance: 126.224 0.190 +84: Performance: 119.493 0.201 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -185985,7 +186008,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -186014,9 +186037,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.015 0.015 99.6 +84: Time: 0.010 0.010 99.4 84: (ns/day) (hour/ns) -84: Performance: 100.818 0.238 +84: Performance: 147.411 0.163 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -186037,7 +186060,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -186066,9 +186089,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.1 +84: Time: 0.011 0.011 99.3 84: (ns/day) (hour/ns) -84: Performance: 239.367 0.100 +84: Performance: 136.333 0.176 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -186090,7 +186113,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -186119,9 +186142,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.6 +84: Time: 0.016 0.016 99.6 84: (ns/day) (hour/ns) -84: Performance: 194.555 0.123 +84: Performance: 90.323 0.266 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 84: @@ -186143,7 +186166,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -186172,9 +186195,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.4 +84: Time: 0.013 0.013 99.4 84: (ns/day) (hour/ns) -84: Performance: 199.592 0.120 +84: Performance: 111.968 0.214 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 84: @@ -186196,7 +186219,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -186225,12 +186248,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.4 +84: Time: 0.014 0.014 99.5 84: (ns/day) (hour/ns) -84: Performance: 212.456 0.113 +84: Performance: 107.485 0.223 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (86 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (136 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -186245,7 +186268,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -186275,9 +186298,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.011 0.011 99.6 +84: Time: 0.014 0.014 99.6 84: (ns/day) (hour/ns) -84: Performance: 133.413 0.180 +84: Performance: 101.853 0.236 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -186291,7 +186314,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -186321,9 +186344,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.7 +84: Time: 0.011 0.011 99.5 84: (ns/day) (hour/ns) -84: Performance: 182.921 0.131 +84: Performance: 138.167 0.174 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -186347,7 +186370,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -186377,9 +186400,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.007 99.2 +84: Time: 0.010 0.010 99.3 84: (ns/day) (hour/ns) -84: Performance: 225.770 0.106 +84: Performance: 145.910 0.164 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -186404,7 +186427,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -186434,9 +186457,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.7 +84: Time: 0.013 0.013 99.6 84: (ns/day) (hour/ns) -84: Performance: 157.536 0.152 +84: Performance: 111.034 0.216 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 84: @@ -186461,7 +186484,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -186491,9 +186514,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.6 +84: Time: 0.014 0.014 99.6 84: (ns/day) (hour/ns) -84: Performance: 235.506 0.102 +84: Performance: 104.518 0.230 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 84: @@ -186518,7 +186541,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -186548,12 +186571,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.4 +84: Time: 0.017 0.017 99.6 84: (ns/day) (hour/ns) -84: Performance: 188.767 0.127 +84: Performance: 87.939 0.273 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (78 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (141 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -186576,7 +186599,7 @@ 84: There were 2 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -186606,9 +186629,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.4 +84: Time: 0.017 0.017 99.6 84: (ns/day) (hour/ns) -84: Performance: 205.196 0.117 +84: Performance: 84.614 0.284 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -186630,7 +186653,7 @@ 84: There were 2 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -186660,9 +186683,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.2 +84: Time: 0.017 0.017 99.7 84: (ns/day) (hour/ns) -84: Performance: 263.026 0.091 +84: Performance: 86.069 0.279 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -186686,7 +186709,7 @@ 84: There were 2 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -186716,9 +186739,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.3 +84: Time: 0.013 0.013 99.7 84: (ns/day) (hour/ns) -84: Performance: 263.555 0.091 +84: Performance: 114.001 0.211 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -186743,7 +186766,7 @@ 84: There were 2 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -186773,9 +186796,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.012 0.012 99.7 +84: Time: 0.020 0.021 99.8 84: (ns/day) (hour/ns) -84: Performance: 118.901 0.202 +84: Performance: 71.636 0.335 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 84: @@ -186800,7 +186823,7 @@ 84: There were 2 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -186830,9 +186853,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.6 +84: Time: 0.015 0.015 99.7 84: (ns/day) (hour/ns) -84: Performance: 202.066 0.119 +84: Performance: 100.741 0.238 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 84: @@ -186857,7 +186880,7 @@ 84: There were 2 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -186887,12 +186910,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.7 +84: Time: 0.013 0.013 99.5 84: (ns/day) (hour/ns) -84: Performance: 154.859 0.155 +84: Performance: 109.012 0.220 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (73 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (156 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -186907,7 +186930,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -186937,9 +186960,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.6 +84: Time: 0.010 0.010 99.3 84: (ns/day) (hour/ns) -84: Performance: 173.260 0.139 +84: Performance: 143.862 0.167 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -186953,7 +186976,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -186983,9 +187006,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.4 +84: Time: 0.038 0.038 99.8 84: (ns/day) (hour/ns) -84: Performance: 308.570 0.078 +84: Performance: 38.551 0.623 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -187001,7 +187024,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -187031,9 +187054,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.3 +84: Time: 0.010 0.010 99.2 84: (ns/day) (hour/ns) -84: Performance: 264.176 0.091 +84: Performance: 144.084 0.167 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -187050,7 +187073,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -187080,9 +187103,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.6 +84: Time: 0.015 0.015 99.6 84: (ns/day) (hour/ns) -84: Performance: 192.579 0.125 +84: Performance: 100.093 0.240 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 84: @@ -187099,7 +187122,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -187129,9 +187152,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.6 +84: Time: 0.013 0.013 99.5 84: (ns/day) (hour/ns) -84: Performance: 217.068 0.111 +84: Performance: 111.836 0.215 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 84: @@ -187148,7 +187171,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -187178,12 +187201,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.6 +84: Time: 0.013 0.013 99.4 84: (ns/day) (hour/ns) -84: Performance: 219.841 0.109 +84: Performance: 113.067 0.212 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (68 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (149 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -187198,7 +187221,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -187228,9 +187251,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.6 +84: Time: 0.014 0.014 99.7 84: (ns/day) (hour/ns) -84: Performance: 200.501 0.120 +84: Performance: 102.706 0.234 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -187244,7 +187267,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -187274,9 +187297,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.5 +84: Time: 0.009 0.009 99.6 84: (ns/day) (hour/ns) -84: Performance: 275.395 0.087 +84: Performance: 155.649 0.154 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -187292,7 +187315,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -187322,9 +187345,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.5 +84: Time: 0.008 0.008 99.4 84: (ns/day) (hour/ns) -84: Performance: 271.991 0.088 +84: Performance: 191.436 0.125 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -187341,7 +187364,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -187371,9 +187394,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.5 +84: Time: 0.010 0.010 99.5 84: (ns/day) (hour/ns) -84: Performance: 226.826 0.106 +84: Performance: 148.470 0.162 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 84: @@ -187390,7 +187413,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -187420,9 +187443,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.6 +84: Time: 0.008 0.008 99.5 84: (ns/day) (hour/ns) -84: Performance: 223.428 0.107 +84: Performance: 189.417 0.127 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 84: @@ -187439,7 +187462,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -187469,12 +187492,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.6 +84: Time: 0.014 0.014 99.6 84: (ns/day) (hour/ns) -84: Performance: 203.032 0.118 +84: Performance: 103.341 0.232 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (62 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (105 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -187494,7 +187517,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -187524,9 +187547,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.6 +84: Time: 0.011 0.012 99.2 84: (ns/day) (hour/ns) -84: Performance: 206.157 0.116 +84: Performance: 127.512 0.188 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -187545,7 +187568,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -187575,9 +187598,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.4 +84: Time: 0.010 0.010 99.6 84: (ns/day) (hour/ns) -84: Performance: 314.846 0.076 +84: Performance: 147.171 0.163 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -187606,7 +187629,7 @@ 84: 84: 84: There were 4 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -187636,9 +187659,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.5 +84: Time: 0.008 0.008 99.4 84: (ns/day) (hour/ns) -84: Performance: 302.777 0.079 +84: Performance: 182.185 0.132 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -187668,7 +187691,7 @@ 84: 84: 84: There were 4 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -187698,9 +187721,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.6 +84: Time: 0.387 0.387 100.0 84: (ns/day) (hour/ns) -84: Performance: 219.896 0.109 +84: Performance: 3.792 6.329 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 84: @@ -187730,7 +187753,7 @@ 84: 84: 84: There were 4 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -187760,9 +187783,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.6 +84: Time: 0.017 0.017 99.6 84: (ns/day) (hour/ns) -84: Performance: 227.664 0.105 +84: Performance: 85.149 0.282 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 84: @@ -187792,7 +187815,7 @@ 84: 84: 84: There were 4 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -187822,12 +187845,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.6 +84: Time: 0.012 0.012 99.5 84: (ns/day) (hour/ns) -84: Performance: 213.939 0.112 +84: Performance: 120.998 0.198 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (61 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (493 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -187855,7 +187878,7 @@ 84: There were 3 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -187885,9 +187908,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.6 +84: Time: 0.015 0.015 99.6 84: (ns/day) (hour/ns) -84: Performance: 182.531 0.131 +84: Performance: 96.737 0.248 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -187914,7 +187937,7 @@ 84: There were 3 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -187944,9 +187967,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.6 +84: Time: 0.010 0.010 99.4 84: (ns/day) (hour/ns) -84: Performance: 220.178 0.109 +84: Performance: 147.637 0.163 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -187975,7 +187998,7 @@ 84: There were 3 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -188005,9 +188028,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.6 +84: Time: 0.010 0.010 99.4 84: (ns/day) (hour/ns) -84: Performance: 200.240 0.120 +84: Performance: 144.918 0.166 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -188037,7 +188060,7 @@ 84: There were 3 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -188067,9 +188090,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.6 +84: Time: 0.025 0.026 99.8 84: (ns/day) (hour/ns) -84: Performance: 209.288 0.115 +84: Performance: 57.472 0.418 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 84: @@ -188099,7 +188122,7 @@ 84: There were 3 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -188129,9 +188152,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.6 +84: Time: 0.011 0.011 99.4 84: (ns/day) (hour/ns) -84: Performance: 220.604 0.109 +84: Performance: 133.525 0.180 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 84: @@ -188161,7 +188184,7 @@ 84: There were 3 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -188191,12 +188214,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.5 +84: Time: 0.012 0.012 99.7 84: (ns/day) (hour/ns) -84: Performance: 246.987 0.097 +84: Performance: 119.533 0.201 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (65 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (147 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -188216,7 +188239,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -188246,9 +188269,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.5 +84: Time: 0.013 0.013 99.7 84: (ns/day) (hour/ns) -84: Performance: 223.769 0.107 +84: Performance: 115.835 0.207 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -188267,7 +188290,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -188297,9 +188320,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.4 +84: Time: 0.008 0.008 99.6 84: (ns/day) (hour/ns) -84: Performance: 303.000 0.079 +84: Performance: 172.851 0.139 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -188320,7 +188343,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -188350,9 +188373,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.2 +84: Time: 0.013 0.013 99.5 84: (ns/day) (hour/ns) -84: Performance: 290.348 0.083 +84: Performance: 109.648 0.219 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -188374,7 +188397,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -188404,9 +188427,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.6 +84: Time: 0.013 0.013 99.5 84: (ns/day) (hour/ns) -84: Performance: 202.624 0.118 +84: Performance: 110.938 0.216 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 84: @@ -188428,7 +188451,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -188458,9 +188481,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.6 +84: Time: 0.013 0.014 99.5 84: (ns/day) (hour/ns) -84: Performance: 214.162 0.112 +84: Performance: 108.779 0.221 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 84: @@ -188482,7 +188505,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -188512,12 +188535,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.6 +84: Time: 0.014 0.014 99.6 84: (ns/day) (hour/ns) -84: Performance: 215.541 0.111 +84: Performance: 101.429 0.237 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (61 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (124 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -188537,7 +188560,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -188567,9 +188590,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.6 +84: Time: 0.015 0.015 99.6 84: (ns/day) (hour/ns) -84: Performance: 194.752 0.123 +84: Performance: 99.308 0.242 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -188588,7 +188611,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -188618,9 +188641,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.4 +84: Time: 0.008 0.008 99.3 84: (ns/day) (hour/ns) -84: Performance: 291.253 0.082 +84: Performance: 188.622 0.127 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -188641,7 +188664,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -188671,9 +188694,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.5 +84: Time: 0.009 0.009 99.4 84: (ns/day) (hour/ns) -84: Performance: 268.447 0.089 +84: Performance: 170.479 0.141 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -188695,7 +188718,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -188725,9 +188748,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.5 +84: Time: 0.016 0.016 99.6 84: (ns/day) (hour/ns) -84: Performance: 226.284 0.106 +84: Performance: 93.996 0.255 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 84: @@ -188749,7 +188772,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -188779,9 +188802,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.5 +84: Time: 0.011 0.012 99.4 84: (ns/day) (hour/ns) -84: Performance: 237.028 0.101 +84: Performance: 127.135 0.189 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 84: @@ -188803,7 +188826,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -188833,12 +188856,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.6 +84: Time: 0.014 0.014 99.6 84: (ns/day) (hour/ns) -84: Performance: 211.712 0.113 +84: Performance: 104.011 0.231 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (62 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (125 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -188853,7 +188876,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -188883,9 +188906,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.6 +84: Time: 0.012 0.012 99.6 84: (ns/day) (hour/ns) -84: Performance: 218.756 0.110 +84: Performance: 122.819 0.195 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -188899,7 +188922,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -188929,9 +188952,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.5 +84: Time: 0.010 0.010 99.6 84: (ns/day) (hour/ns) -84: Performance: 321.048 0.075 +84: Performance: 146.726 0.164 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -188955,7 +188978,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -188985,9 +189008,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.2 +84: Time: 0.013 0.013 99.6 84: (ns/day) (hour/ns) -84: Performance: 311.897 0.077 +84: Performance: 111.254 0.216 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -189012,7 +189035,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -189042,9 +189065,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.6 +84: Time: 0.016 0.016 99.7 84: (ns/day) (hour/ns) -84: Performance: 237.421 0.101 +84: Performance: 91.164 0.263 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 84: @@ -189069,7 +189092,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -189099,9 +189122,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.289 0.289 100.0 +84: Time: 0.017 0.018 99.7 84: (ns/day) (hour/ns) -84: Performance: 5.082 4.723 +84: Performance: 83.668 0.287 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 84: @@ -189126,7 +189149,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -189156,12 +189179,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.7 +84: Time: 0.013 0.013 99.7 84: (ns/day) (hour/ns) -84: Performance: 199.288 0.120 +84: Performance: 116.017 0.207 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (344 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (138 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -189184,7 +189207,7 @@ 84: There were 2 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -189214,9 +189237,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.010 0.010 99.7 +84: Time: 0.011 0.011 99.6 84: (ns/day) (hour/ns) -84: Performance: 151.593 0.158 +84: Performance: 127.922 0.188 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -189238,7 +189261,7 @@ 84: There were 2 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -189268,9 +189291,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.5 +84: Time: 0.011 0.011 99.7 84: (ns/day) (hour/ns) -84: Performance: 314.012 0.076 +84: Performance: 136.125 0.176 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -189294,7 +189317,7 @@ 84: There were 2 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -189324,9 +189347,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.5 +84: Time: 0.009 0.009 99.6 84: (ns/day) (hour/ns) -84: Performance: 311.992 0.077 +84: Performance: 167.781 0.143 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -189351,7 +189374,7 @@ 84: There were 2 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -189381,9 +189404,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.6 +84: Time: 0.012 0.012 99.5 84: (ns/day) (hour/ns) -84: Performance: 217.167 0.111 +84: Performance: 120.737 0.199 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 84: @@ -189408,7 +189431,7 @@ 84: There were 2 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -189438,9 +189461,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.7 +84: Time: 0.015 0.015 99.6 84: (ns/day) (hour/ns) -84: Performance: 205.937 0.117 +84: Performance: 97.638 0.246 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 84: @@ -189465,7 +189488,7 @@ 84: There were 2 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -189495,12 +189518,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.011 0.011 99.8 +84: Time: 0.015 0.015 99.7 84: (ns/day) (hour/ns) -84: Performance: 132.290 0.181 +84: Performance: 99.927 0.240 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (70 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (130 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -189515,7 +189538,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -189545,9 +189568,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.7 +84: Time: 0.015 0.015 99.7 84: (ns/day) (hour/ns) -84: Performance: 164.863 0.146 +84: Performance: 95.187 0.252 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -189561,7 +189584,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -189591,9 +189614,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.6 +84: Time: 0.010 0.010 99.6 84: (ns/day) (hour/ns) -84: Performance: 230.113 0.104 +84: Performance: 142.954 0.168 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -189609,7 +189632,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -189639,9 +189662,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.6 +84: Time: 0.010 0.010 99.6 84: (ns/day) (hour/ns) -84: Performance: 244.662 0.098 +84: Performance: 150.255 0.160 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -189658,7 +189681,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -189688,9 +189711,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.6 +84: Time: 0.013 0.013 99.6 84: (ns/day) (hour/ns) -84: Performance: 223.024 0.108 +84: Performance: 109.006 0.220 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 84: @@ -189707,7 +189730,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -189737,9 +189760,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.6 +84: Time: 0.013 0.013 99.7 84: (ns/day) (hour/ns) -84: Performance: 216.655 0.111 +84: Performance: 108.979 0.220 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 84: @@ -189756,7 +189779,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -189786,12 +189809,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.6 +84: Time: 0.015 0.015 99.6 84: (ns/day) (hour/ns) -84: Performance: 228.483 0.105 +84: Performance: 100.535 0.239 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (67 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (136 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -189806,7 +189829,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -189836,9 +189859,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.6 +84: Time: 0.016 0.016 99.7 84: (ns/day) (hour/ns) -84: Performance: 199.721 0.120 +84: Performance: 89.757 0.267 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -189852,7 +189875,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -189882,9 +189905,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.014 0.014 99.8 +84: Time: 0.009 0.009 99.6 84: (ns/day) (hour/ns) -84: Performance: 107.344 0.224 +84: Performance: 162.720 0.147 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -189900,7 +189923,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -189930,9 +189953,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.5 +84: Time: 0.010 0.010 99.7 84: (ns/day) (hour/ns) -84: Performance: 274.757 0.087 +84: Performance: 141.266 0.170 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -189949,7 +189972,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -189979,9 +190002,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.6 +84: Time: 0.015 0.015 99.7 84: (ns/day) (hour/ns) -84: Performance: 229.129 0.105 +84: Performance: 96.414 0.249 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 84: @@ -189998,7 +190021,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -190028,9 +190051,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.7 +84: Time: 0.015 0.015 99.7 84: (ns/day) (hour/ns) -84: Performance: 196.498 0.122 +84: Performance: 97.225 0.247 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 84: @@ -190047,7 +190070,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -190077,12 +190100,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.7 +84: Time: 0.018 0.018 99.7 84: (ns/day) (hour/ns) -84: Performance: 186.081 0.129 +84: Performance: 83.220 0.288 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (87 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (131 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -190102,7 +190125,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -190131,9 +190154,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.011 0.011 99.8 +84: Time: 0.018 0.018 99.7 84: (ns/day) (hour/ns) -84: Performance: 138.260 0.174 +84: Performance: 82.479 0.291 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -190152,7 +190175,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -190181,9 +190204,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.010 0.010 99.8 +84: Time: 0.022 0.022 99.8 84: (ns/day) (hour/ns) -84: Performance: 142.732 0.168 +84: Performance: 67.269 0.357 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -190212,7 +190235,7 @@ 84: 84: 84: There were 4 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -190241,9 +190264,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.7 +84: Time: 0.012 0.012 99.7 84: (ns/day) (hour/ns) -84: Performance: 217.689 0.110 +84: Performance: 125.330 0.191 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -190273,7 +190296,7 @@ 84: 84: 84: There were 4 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -190302,9 +190325,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.010 0.010 99.8 +84: Time: 0.012 0.012 99.7 84: (ns/day) (hour/ns) -84: Performance: 153.520 0.156 +84: Performance: 120.207 0.200 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 84: @@ -190334,7 +190357,7 @@ 84: 84: 84: There were 4 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -190363,9 +190386,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.010 0.010 99.8 +84: Time: 0.011 0.011 99.8 84: (ns/day) (hour/ns) -84: Performance: 151.541 0.158 +84: Performance: 131.205 0.183 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 84: @@ -190395,7 +190418,7 @@ 84: 84: 84: There were 4 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -190424,12 +190447,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.013 0.013 99.9 +84: Time: 0.010 0.010 99.7 84: (ns/day) (hour/ns) -84: Performance: 111.307 0.216 +84: Performance: 142.336 0.169 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (87 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (128 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -190457,7 +190480,7 @@ 84: There were 3 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -190486,9 +190509,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.012 0.012 99.9 +84: Time: 0.013 0.013 99.8 84: (ns/day) (hour/ns) -84: Performance: 118.455 0.203 +84: Performance: 116.341 0.206 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -190515,7 +190538,7 @@ 84: There were 3 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -190544,9 +190567,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.8 +84: Time: 0.009 0.009 99.6 84: (ns/day) (hour/ns) -84: Performance: 178.258 0.135 +84: Performance: 154.878 0.155 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -190575,7 +190598,7 @@ 84: There were 3 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -190604,9 +190627,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.8 +84: Time: 0.009 0.010 99.7 84: (ns/day) (hour/ns) -84: Performance: 165.318 0.145 +84: Performance: 154.579 0.155 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -190636,7 +190659,7 @@ 84: There were 3 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -190665,9 +190688,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.8 +84: Time: 0.012 0.012 99.7 84: (ns/day) (hour/ns) -84: Performance: 161.929 0.148 +84: Performance: 118.949 0.202 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 84: @@ -190697,7 +190720,7 @@ 84: There were 3 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -190726,9 +190749,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.011 0.011 99.9 +84: Time: 0.016 0.016 99.7 84: (ns/day) (hour/ns) -84: Performance: 130.654 0.184 +84: Performance: 90.652 0.265 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 84: @@ -190758,7 +190781,7 @@ 84: There were 3 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -190787,12 +190810,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.012 0.012 99.9 +84: Time: 0.015 0.015 99.7 84: (ns/day) (hour/ns) -84: Performance: 122.123 0.197 +84: Performance: 96.581 0.248 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (89 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (110 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -190812,7 +190835,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -190841,9 +190864,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.8 +84: Time: 0.022 0.022 99.8 84: (ns/day) (hour/ns) -84: Performance: 155.516 0.154 +84: Performance: 66.352 0.362 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -190862,7 +190885,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -190891,9 +190914,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.8 +84: Time: 0.016 0.016 99.6 84: (ns/day) (hour/ns) -84: Performance: 162.695 0.148 +84: Performance: 92.791 0.259 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -190914,7 +190937,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -190943,9 +190966,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.8 +84: Time: 0.023 0.023 99.8 84: (ns/day) (hour/ns) -84: Performance: 224.152 0.107 +84: Performance: 63.189 0.380 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -190967,7 +190990,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -190996,9 +191019,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.013 0.013 99.8 +84: Time: 0.019 0.019 99.7 84: (ns/day) (hour/ns) -84: Performance: 112.250 0.214 +84: Performance: 76.590 0.313 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 84: @@ -191020,7 +191043,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -191049,9 +191072,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.7 +84: Time: 0.019 0.019 99.7 84: (ns/day) (hour/ns) -84: Performance: 162.412 0.148 +84: Performance: 76.035 0.316 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 84: @@ -191073,7 +191096,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -191102,12 +191125,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.8 +84: Time: 0.023 0.023 99.8 84: (ns/day) (hour/ns) -84: Performance: 164.016 0.146 +84: Performance: 65.123 0.369 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (84 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (195 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -191122,7 +191145,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -191152,9 +191175,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.012 0.012 99.8 +84: Time: 0.024 0.024 99.7 84: (ns/day) (hour/ns) -84: Performance: 122.038 0.197 +84: Performance: 60.448 0.397 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -191168,7 +191191,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -191198,9 +191221,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.7 +84: Time: 0.019 0.019 99.6 84: (ns/day) (hour/ns) -84: Performance: 214.655 0.112 +84: Performance: 78.440 0.306 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -191224,7 +191247,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -191254,9 +191277,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.8 +84: Time: 0.014 0.014 99.5 84: (ns/day) (hour/ns) -84: Performance: 155.578 0.154 +84: Performance: 106.884 0.225 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -191281,7 +191304,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -191311,9 +191334,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.7 +84: Time: 0.012 0.012 99.5 84: (ns/day) (hour/ns) -84: Performance: 171.781 0.140 +84: Performance: 118.807 0.202 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 84: @@ -191338,7 +191361,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -191368,9 +191391,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.010 99.8 +84: Time: 0.018 0.018 99.7 84: (ns/day) (hour/ns) -84: Performance: 154.443 0.155 +84: Performance: 83.006 0.289 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 84: @@ -191395,7 +191418,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -191425,12 +191448,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.8 +84: Time: 0.015 0.015 99.7 84: (ns/day) (hour/ns) -84: Performance: 159.102 0.151 +84: Performance: 99.749 0.241 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (85 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (158 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -191453,7 +191476,7 @@ 84: There were 2 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -191483,9 +191506,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.011 0.011 99.8 +84: Time: 0.021 0.021 99.7 84: (ns/day) (hour/ns) -84: Performance: 131.350 0.183 +84: Performance: 70.437 0.341 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -191507,7 +191530,7 @@ 84: There were 2 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -191537,9 +191560,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.7 +84: Time: 0.013 0.013 99.4 84: (ns/day) (hour/ns) -84: Performance: 228.382 0.105 +84: Performance: 116.636 0.206 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -191563,7 +191586,7 @@ 84: There were 2 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -191593,9 +191616,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.8 +84: Time: 0.009 0.009 99.2 84: (ns/day) (hour/ns) -84: Performance: 156.142 0.154 +84: Performance: 160.328 0.150 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -191620,7 +191643,7 @@ 84: There were 2 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -191650,9 +191673,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.011 0.011 99.8 +84: Time: 0.016 0.016 99.5 84: (ns/day) (hour/ns) -84: Performance: 138.696 0.173 +84: Performance: 94.085 0.255 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 84: @@ -191677,7 +191700,7 @@ 84: There were 2 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -191707,9 +191730,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.011 0.011 99.8 +84: Time: 0.012 0.012 99.5 84: (ns/day) (hour/ns) -84: Performance: 133.682 0.180 +84: Performance: 123.069 0.195 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 84: @@ -191734,7 +191757,7 @@ 84: There were 2 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -191764,12 +191787,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.8 +84: Time: 0.014 0.014 99.5 84: (ns/day) (hour/ns) -84: Performance: 166.516 0.144 +84: Performance: 106.159 0.226 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (85 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (123 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -191784,7 +191807,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -191814,9 +191837,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.120 0.120 100.0 +84: Time: 0.016 0.016 99.5 84: (ns/day) (hour/ns) -84: Performance: 12.254 1.959 +84: Performance: 93.839 0.256 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -191830,7 +191853,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -191860,9 +191883,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.049 0.049 99.9 +84: Time: 0.014 0.014 99.4 84: (ns/day) (hour/ns) -84: Performance: 30.150 0.796 +84: Performance: 103.359 0.232 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -191878,7 +191901,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -191908,9 +191931,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.7 +84: Time: 0.012 0.012 99.1 84: (ns/day) (hour/ns) -84: Performance: 221.365 0.108 +84: Performance: 121.679 0.197 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -191927,7 +191950,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -191957,9 +191980,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.8 +84: Time: 0.012 0.012 99.3 84: (ns/day) (hour/ns) -84: Performance: 161.099 0.149 +84: Performance: 121.341 0.198 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 84: @@ -191976,7 +191999,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -192006,9 +192029,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.015 0.015 99.9 +84: Time: 0.015 0.015 99.4 84: (ns/day) (hour/ns) -84: Performance: 100.632 0.238 +84: Performance: 100.202 0.240 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 84: @@ -192025,7 +192048,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -192055,12 +192078,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.012 0.012 99.8 +84: Time: 0.014 0.014 99.5 84: (ns/day) (hour/ns) -84: Performance: 126.639 0.190 +84: Performance: 105.051 0.228 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (352 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (133 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -192075,7 +192098,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -192105,9 +192128,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.010 0.010 99.8 +84: Time: 0.014 0.014 99.4 84: (ns/day) (hour/ns) -84: Performance: 153.608 0.156 +84: Performance: 103.487 0.232 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -192121,7 +192144,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -192151,9 +192174,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.7 +84: Time: 0.010 0.010 99.2 84: (ns/day) (hour/ns) -84: Performance: 206.288 0.116 +84: Performance: 143.862 0.167 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -192177,7 +192200,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -192207,9 +192230,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.7 +84: Time: 0.010 0.010 99.1 84: (ns/day) (hour/ns) -84: Performance: 211.298 0.114 +84: Performance: 149.798 0.160 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -192234,7 +192257,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -192264,9 +192287,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.7 +84: Time: 0.015 0.015 99.5 84: (ns/day) (hour/ns) -84: Performance: 155.692 0.154 +84: Performance: 99.995 0.240 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 84: @@ -192291,7 +192314,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -192321,9 +192344,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.011 0.011 99.8 +84: Time: 0.014 0.014 99.4 84: (ns/day) (hour/ns) -84: Performance: 139.263 0.172 +84: Performance: 105.434 0.228 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 84: @@ -192348,7 +192371,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -192378,12 +192401,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.010 0.010 99.8 +84: Time: 0.022 0.022 99.6 84: (ns/day) (hour/ns) -84: Performance: 140.711 0.171 +84: Performance: 66.366 0.362 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (79 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (140 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: @@ -192408,7 +192431,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 4 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -192438,9 +192461,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.011 0.011 99.7 +84: Time: 0.014 0.015 99.3 84: (ns/day) (hour/ns) -84: Performance: 134.540 0.178 +84: Performance: 100.934 0.238 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -192464,7 +192487,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 4 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -192494,9 +192517,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.6 +84: Time: 0.015 0.015 99.2 84: (ns/day) (hour/ns) -84: Performance: 198.703 0.121 +84: Performance: 96.458 0.249 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -192530,7 +192553,7 @@ 84: 84: 84: There were 5 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -192560,9 +192583,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.7 +84: Time: 0.012 0.012 99.1 84: (ns/day) (hour/ns) -84: Performance: 167.763 0.143 +84: Performance: 121.276 0.198 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -192597,7 +192620,7 @@ 84: 84: 84: There were 5 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -192627,9 +192650,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.011 0.011 99.7 +84: Time: 0.020 0.020 99.6 84: (ns/day) (hour/ns) -84: Performance: 129.598 0.185 +84: Performance: 73.452 0.327 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 84: @@ -192664,7 +192687,7 @@ 84: 84: 84: There were 5 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -192694,9 +192717,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.011 0.011 99.7 +84: Time: 0.021 0.021 99.6 84: (ns/day) (hour/ns) -84: Performance: 137.064 0.175 +84: Performance: 69.601 0.345 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 84: @@ -192731,7 +192754,7 @@ 84: 84: 84: There were 5 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -192761,12 +192784,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.015 0.015 99.8 +84: Time: 0.019 0.019 99.6 84: (ns/day) (hour/ns) -84: Performance: 98.417 0.244 +84: Performance: 78.420 0.306 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (92 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (159 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: @@ -192781,7 +192804,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -192811,9 +192834,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.7 +84: Time: 0.038 0.038 99.8 84: (ns/day) (hour/ns) -84: Performance: 157.034 0.153 +84: Performance: 38.808 0.618 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -192827,7 +192850,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -192857,9 +192880,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.7 +84: Time: 0.017 0.017 99.5 84: (ns/day) (hour/ns) -84: Performance: 201.616 0.119 +84: Performance: 87.926 0.273 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -192875,7 +192898,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -192905,9 +192928,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.7 +84: Time: 0.013 0.013 99.4 84: (ns/day) (hour/ns) -84: Performance: 182.250 0.132 +84: Performance: 113.547 0.211 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -192924,7 +192947,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -192954,9 +192977,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.015 0.015 99.8 +84: Time: 0.024 0.024 99.6 84: (ns/day) (hour/ns) -84: Performance: 97.493 0.246 +84: Performance: 61.529 0.390 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 84: @@ -192973,7 +192996,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -193003,9 +193026,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.7 +84: Time: 0.018 0.019 99.6 84: (ns/day) (hour/ns) -84: Performance: 170.286 0.141 +84: Performance: 79.070 0.304 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 84: @@ -193022,7 +193045,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -193052,18 +193075,18 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.010 0.010 99.7 +84: Time: 0.021 0.021 99.6 84: (ns/day) (hour/ns) -84: Performance: 152.584 0.157 +84: Performance: 70.269 0.342 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (86 ms) -84: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (2464 ms total) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (181 ms) +84: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (3865 ms total) 84: 84: [----------] Global test environment tear-down -84: [==========] 25 tests from 1 test suite ran. (2489 ms total) +84: [==========] 25 tests from 1 test suite ran. (3920 ms total) 84: [ PASSED ] 25 tests. -84/92 Test #84: MdrunCoordinationCouplingTests1Rank ....... Passed 2.50 sec +84/92 Test #84: MdrunCoordinationCouplingTests1Rank ....... Passed 3.94 sec test 85 Start 85: MdrunCoordinationCouplingTests2Ranks @@ -193092,7 +193115,7 @@ 85: 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -193126,18 +193149,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.3%. -85: The balanceable part of the MD step is 53%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.7%. +85: Average load imbalance: 0.8%. +85: The balanceable part of the MD step is 55%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.4%. 85: 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.022 0.011 198.8 +85: Time: 0.043 0.022 199.1 85: (ns/day) (hour/ns) -85: Performance: 130.732 0.184 +85: Performance: 67.928 0.353 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -193156,7 +193179,7 @@ 85: 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -193189,20 +193212,19 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 5.4%. +85: DLB was off during the run due to low measured imbalance. +85: Average load imbalance: 1.6%. 85: The balanceable part of the MD step is 51%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 2.7%. -85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +85: Part of the total run time spent waiting due to load imbalance: 0.8%. 85: 85: -85: NOTE: 44 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 198.2 +85: Time: 0.019 0.010 197.6 85: (ns/day) (hour/ns) -85: Performance: 213.958 0.112 +85: Performance: 149.277 0.161 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -193231,7 +193253,7 @@ 85: 85: 85: There were 4 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -193264,20 +193286,19 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 7.8%. -85: The balanceable part of the MD step is 41%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 3.2%. -85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +85: DLB was off during the run due to low measured imbalance. +85: Average load imbalance: 2.1%. +85: The balanceable part of the MD step is 38%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.8%. 85: 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 198.9 +85: Time: 0.023 0.012 198.5 85: (ns/day) (hour/ns) -85: Performance: 205.196 0.117 +85: Performance: 127.549 0.188 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -193307,7 +193328,7 @@ 85: 85: 85: There were 4 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -193341,18 +193362,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.0%. -85: The balanceable part of the MD step is 34%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.0%. +85: Average load imbalance: 4.0%. +85: The balanceable part of the MD step is 37%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.5%. 85: 85: 85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.022 0.011 199.2 +85: Time: 0.029 0.015 198.8 85: (ns/day) (hour/ns) -85: Performance: 132.405 0.181 +85: Performance: 99.993 0.240 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 85: @@ -193382,7 +193403,7 @@ 85: 85: 85: There were 4 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -193416,18 +193437,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.7%. -85: The balanceable part of the MD step is 38%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.4%. +85: Average load imbalance: 2.9%. +85: The balanceable part of the MD step is 37%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.1%. 85: 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.018 0.009 199.1 +85: Time: 0.030 0.015 198.7 85: (ns/day) (hour/ns) -85: Performance: 162.847 0.147 +85: Performance: 98.027 0.245 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 85: @@ -193457,7 +193478,7 @@ 85: 85: 85: There were 4 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -193491,21 +193512,21 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.0%. -85: The balanceable part of the MD step is 41%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.8%. +85: Average load imbalance: 1.4%. +85: The balanceable part of the MD step is 34%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.5%. 85: 85: 85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.024 0.012 199.4 +85: Time: 0.031 0.015 199.0 85: (ns/day) (hour/ns) -85: Performance: 121.993 0.197 +85: Performance: 95.254 0.252 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (95 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (147 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -193533,7 +193554,7 @@ 85: There were 3 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -193567,18 +193588,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.7%. -85: The balanceable part of the MD step is 52%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.9%. +85: Average load imbalance: 0.7%. +85: The balanceable part of the MD step is 55%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.4%. 85: 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.019 0.010 199.1 +85: Time: 0.042 0.021 199.2 85: (ns/day) (hour/ns) -85: Performance: 152.895 0.157 +85: Performance: 69.187 0.347 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -193605,7 +193626,7 @@ 85: There were 3 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -193639,18 +193660,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.1%. -85: The balanceable part of the MD step is 54%, load imbalance is computed from this. +85: Average load imbalance: 1.3%. +85: The balanceable part of the MD step is 50%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 0.6%. 85: 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.007 198.9 +85: Time: 0.017 0.008 198.1 85: (ns/day) (hour/ns) -85: Performance: 199.737 0.120 +85: Performance: 175.371 0.137 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -193679,7 +193700,7 @@ 85: There were 3 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -193712,19 +193733,20 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.2%. -85: The balanceable part of the MD step is 45%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.4%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 5.6%. +85: The balanceable part of the MD step is 46%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.6%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: 85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 198.8 +85: Time: 0.024 0.012 198.6 85: (ns/day) (hour/ns) -85: Performance: 213.413 0.112 +85: Performance: 121.245 0.198 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -193754,7 +193776,7 @@ 85: There were 3 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -193788,18 +193810,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.9%. +85: Average load imbalance: 1.6%. 85: The balanceable part of the MD step is 41%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.8%. +85: Part of the total run time spent waiting due to load imbalance: 0.7%. 85: 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.007 198.6 +85: Time: 0.037 0.019 199.0 85: (ns/day) (hour/ns) -85: Performance: 225.296 0.107 +85: Performance: 78.472 0.306 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 85: @@ -193829,7 +193851,7 @@ 85: There were 3 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -193863,18 +193885,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.4%. -85: The balanceable part of the MD step is 43%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.0%. +85: Average load imbalance: 1.9%. +85: The balanceable part of the MD step is 29%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.6%. 85: 85: 85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.017 0.009 199.0 +85: Time: 0.031 0.016 198.4 85: (ns/day) (hour/ns) -85: Performance: 167.398 0.143 +85: Performance: 94.194 0.255 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 85: @@ -193904,7 +193926,7 @@ 85: There were 3 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -193938,21 +193960,21 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.2%. -85: The balanceable part of the MD step is 42%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.4%. +85: Average load imbalance: 1.2%. +85: The balanceable part of the MD step is 40%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.5%. 85: 85: 85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.020 0.010 199.1 +85: Time: 0.030 0.015 198.6 85: (ns/day) (hour/ns) -85: Performance: 144.273 0.166 +85: Performance: 97.292 0.247 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (87 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (142 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -193972,7 +193994,7 @@ 85: 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -194006,18 +194028,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.5%. -85: The balanceable part of the MD step is 51%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.8%. +85: Average load imbalance: 3.7%. +85: The balanceable part of the MD step is 38%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.4%. 85: 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.008 198.7 +85: Time: 0.033 0.017 198.8 85: (ns/day) (hour/ns) -85: Performance: 191.186 0.126 +85: Performance: 88.623 0.271 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -194036,7 +194058,7 @@ 85: 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -194070,18 +194092,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.7%. -85: The balanceable part of the MD step is 50%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.8%. +85: Average load imbalance: 1.3%. +85: The balanceable part of the MD step is 21%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.3%. 85: 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 42 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.006 198.7 +85: Time: 0.027 0.013 198.7 85: (ns/day) (hour/ns) -85: Performance: 226.040 0.106 +85: Performance: 109.257 0.220 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -194102,7 +194124,7 @@ 85: 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -194136,18 +194158,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.9%. -85: The balanceable part of the MD step is 43%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.8%. +85: Average load imbalance: 2.2%. +85: The balanceable part of the MD step is 45%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.0%. 85: 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.011 0.006 198.4 +85: Time: 0.024 0.012 198.3 85: (ns/day) (hour/ns) -85: Performance: 264.761 0.091 +85: Performance: 122.802 0.195 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -194169,7 +194191,7 @@ 85: 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -194203,18 +194225,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.9%. -85: The balanceable part of the MD step is 45%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.8%. +85: Average load imbalance: 1.7%. +85: The balanceable part of the MD step is 42%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.7%. 85: 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.020 0.010 199.1 +85: Time: 0.019 0.010 198.6 85: (ns/day) (hour/ns) -85: Performance: 148.582 0.162 +85: Performance: 154.569 0.155 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 85: @@ -194236,7 +194258,7 @@ 85: 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -194270,18 +194292,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.0%. -85: The balanceable part of the MD step is 45%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.4%. +85: Average load imbalance: 2.3%. +85: The balanceable part of the MD step is 42%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.9%. 85: 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.019 0.010 199.1 +85: Time: 0.055 0.027 199.3 85: (ns/day) (hour/ns) -85: Performance: 151.156 0.159 +85: Performance: 53.469 0.449 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 85: @@ -194303,7 +194325,7 @@ 85: 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -194337,21 +194359,21 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 0.7%. -85: The balanceable part of the MD step is 44%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.3%. +85: Average load imbalance: 4.6%. +85: The balanceable part of the MD step is 41%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.9%. 85: 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.022 0.011 199.2 +85: Time: 0.030 0.015 198.9 85: (ns/day) (hour/ns) -85: Performance: 133.975 0.179 +85: Performance: 95.808 0.251 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (84 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (177 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -194371,7 +194393,7 @@ 85: 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -194405,18 +194427,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.0%. -85: The balanceable part of the MD step is 55%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.5%. +85: Average load imbalance: 1.2%. +85: The balanceable part of the MD step is 25%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.3%. 85: 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.020 0.010 199.1 +85: Time: 0.041 0.021 199.1 85: (ns/day) (hour/ns) -85: Performance: 149.798 0.160 +85: Performance: 70.818 0.339 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -194435,7 +194457,7 @@ 85: 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -194469,18 +194491,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.1%. -85: The balanceable part of the MD step is 51%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.1%. +85: Average load imbalance: 1.4%. +85: The balanceable part of the MD step is 44%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.6%. 85: 85: 85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.008 198.9 +85: Time: 0.026 0.013 198.1 85: (ns/day) (hour/ns) -85: Performance: 195.373 0.123 +85: Performance: 111.461 0.215 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -194501,7 +194523,7 @@ 85: 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -194535,18 +194557,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.3%. -85: The balanceable part of the MD step is 42%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.0%. +85: Average load imbalance: 0.9%. +85: The balanceable part of the MD step is 23%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.2%. 85: 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 44 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.016 0.008 198.4 +85: Time: 0.024 0.012 198.5 85: (ns/day) (hour/ns) -85: Performance: 185.677 0.129 +85: Performance: 119.925 0.200 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -194568,7 +194590,7 @@ 85: 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -194602,18 +194624,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.5%. -85: The balanceable part of the MD step is 39%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.0%. +85: Average load imbalance: 3.3%. +85: The balanceable part of the MD step is 41%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.4%. 85: 85: 85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.020 0.010 199.1 +85: Time: 0.032 0.016 198.8 85: (ns/day) (hour/ns) -85: Performance: 144.882 0.166 +85: Performance: 92.319 0.260 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 85: @@ -194635,7 +194657,7 @@ 85: 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -194669,18 +194691,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.3%. -85: The balanceable part of the MD step is 39%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.9%. +85: Average load imbalance: 1.6%. +85: The balanceable part of the MD step is 46%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.7%. 85: 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.008 198.7 +85: Time: 0.031 0.016 198.8 85: (ns/day) (hour/ns) -85: Performance: 188.455 0.127 +85: Performance: 93.252 0.257 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 85: @@ -194702,7 +194724,7 @@ 85: 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -194736,21 +194758,21 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.1%. -85: The balanceable part of the MD step is 39%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.8%. +85: Average load imbalance: 1.3%. +85: The balanceable part of the MD step is 19%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.3%. 85: 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.019 0.009 198.6 +85: Time: 0.038 0.019 198.9 85: (ns/day) (hour/ns) -85: Performance: 155.901 0.154 +85: Performance: 76.725 0.313 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (91 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (169 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -194765,7 +194787,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -194797,13 +194819,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.020 0.010 199.1 +85: Time: 0.038 0.019 199.0 85: (ns/day) (hour/ns) -85: Performance: 148.107 0.162 +85: Performance: 77.448 0.310 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -194817,7 +194839,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -194849,13 +194871,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.020 0.010 199.1 +85: Time: 0.019 0.010 198.3 85: (ns/day) (hour/ns) -85: Performance: 149.198 0.161 +85: Performance: 151.331 0.159 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -194879,7 +194901,7 @@ 85: 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -194911,13 +194933,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 198.7 +85: Time: 0.021 0.011 198.3 85: (ns/day) (hour/ns) -85: Performance: 237.760 0.101 +85: Performance: 136.060 0.176 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -194942,7 +194964,7 @@ 85: 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -194974,13 +194996,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.018 0.009 198.7 +85: Time: 0.028 0.014 198.9 85: (ns/day) (hour/ns) -85: Performance: 165.161 0.145 +85: Performance: 103.610 0.232 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 85: @@ -195005,7 +195027,7 @@ 85: 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -195037,13 +195059,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.008 198.7 +85: Time: 0.028 0.014 198.7 85: (ns/day) (hour/ns) -85: Performance: 194.497 0.123 +85: Performance: 102.906 0.233 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 85: @@ -195068,7 +195090,7 @@ 85: 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -195104,12 +195126,12 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.016 0.008 199.0 +85: Time: 0.034 0.017 199.0 85: (ns/day) (hour/ns) -85: Performance: 177.846 0.135 +85: Performance: 84.894 0.283 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (86 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (145 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -195132,7 +195154,7 @@ 85: There were 2 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -195164,13 +195186,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.032 0.016 199.5 +85: Time: 0.028 0.014 198.4 85: (ns/day) (hour/ns) -85: Performance: 90.293 0.266 +85: Performance: 105.739 0.227 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -195192,7 +195214,7 @@ 85: There were 2 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -195224,13 +195246,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.007 198.0 +85: Time: 0.021 0.011 198.0 85: (ns/day) (hour/ns) -85: Performance: 218.985 0.110 +85: Performance: 137.599 0.174 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -195254,7 +195276,7 @@ 85: There were 2 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -195290,9 +195312,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.018 0.009 198.9 +85: Time: 0.018 0.009 197.1 85: (ns/day) (hour/ns) -85: Performance: 165.703 0.145 +85: Performance: 161.087 0.149 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -195317,7 +195339,7 @@ 85: There were 2 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -195353,9 +195375,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.017 0.009 198.9 +85: Time: 0.031 0.016 198.9 85: (ns/day) (hour/ns) -85: Performance: 168.786 0.142 +85: Performance: 92.934 0.258 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 85: @@ -195380,7 +195402,7 @@ 85: There were 2 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -195412,13 +195434,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 197.6 +85: Time: 0.033 0.017 199.0 85: (ns/day) (hour/ns) -85: Performance: 206.264 0.116 +85: Performance: 87.660 0.274 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 85: @@ -195443,7 +195465,7 @@ 85: There were 2 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -195475,16 +195497,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 49 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.035 0.017 199.4 +85: Time: 0.030 0.015 198.8 85: (ns/day) (hour/ns) -85: Performance: 84.749 0.283 +85: Performance: 98.662 0.243 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (102 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (139 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -195499,7 +195521,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -195535,9 +195557,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.022 0.011 198.7 +85: Time: 0.028 0.014 198.6 85: (ns/day) (hour/ns) -85: Performance: 132.739 0.181 +85: Performance: 104.264 0.230 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -195551,7 +195573,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -195583,13 +195605,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 197.5 +85: Time: 0.025 0.012 198.3 85: (ns/day) (hour/ns) -85: Performance: 241.545 0.099 +85: Performance: 117.639 0.204 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -195605,7 +195627,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -195637,13 +195659,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 43 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 198.6 +85: Time: 0.021 0.010 198.2 85: (ns/day) (hour/ns) -85: Performance: 202.811 0.118 +85: Performance: 140.480 0.171 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -195660,7 +195682,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -195692,13 +195714,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.016 0.008 198.2 +85: Time: 0.031 0.016 198.8 85: (ns/day) (hour/ns) -85: Performance: 180.549 0.133 +85: Performance: 93.462 0.257 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 85: @@ -195715,7 +195737,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -195751,9 +195773,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.022 0.011 198.0 +85: Time: 0.024 0.012 198.2 85: (ns/day) (hour/ns) -85: Performance: 130.806 0.183 +85: Performance: 122.717 0.196 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 85: @@ -195770,7 +195792,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -195802,16 +195824,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.019 0.009 198.6 +85: Time: 0.033 0.017 198.9 85: (ns/day) (hour/ns) -85: Performance: 157.524 0.152 +85: Performance: 88.132 0.272 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (86 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (139 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -195826,7 +195848,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -195862,9 +195884,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.019 0.010 198.9 +85: Time: 0.026 0.013 198.2 85: (ns/day) (hour/ns) -85: Performance: 151.815 0.158 +85: Performance: 113.027 0.212 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -195878,7 +195900,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -195914,9 +195936,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 197.5 +85: Time: 0.020 0.010 197.5 85: (ns/day) (hour/ns) -85: Performance: 240.142 0.100 +85: Performance: 148.137 0.162 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -195932,7 +195954,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -195968,9 +195990,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 198.4 +85: Time: 0.020 0.010 197.9 85: (ns/day) (hour/ns) -85: Performance: 249.918 0.096 +85: Performance: 145.922 0.164 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -195987,7 +196009,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -196019,13 +196041,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.016 0.008 198.8 +85: Time: 0.026 0.013 198.4 85: (ns/day) (hour/ns) -85: Performance: 185.328 0.129 +85: Performance: 111.317 0.216 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 85: @@ -196042,7 +196064,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -196078,9 +196100,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.017 0.009 198.9 +85: Time: 0.021 0.011 198.1 85: (ns/day) (hour/ns) -85: Performance: 171.466 0.140 +85: Performance: 136.773 0.175 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 85: @@ -196097,7 +196119,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -196133,12 +196155,12 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.021 0.010 198.6 +85: Time: 0.025 0.012 197.9 85: (ns/day) (hour/ns) -85: Performance: 142.041 0.169 +85: Performance: 117.748 0.204 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (77 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (132 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -196158,7 +196180,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -196190,13 +196212,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 198.7 +85: Time: 0.027 0.014 198.5 85: (ns/day) (hour/ns) -85: Performance: 205.947 0.117 +85: Performance: 106.270 0.226 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -196215,7 +196237,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -196251,9 +196273,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.006 198.8 +85: Time: 0.018 0.009 198.3 85: (ns/day) (hour/ns) -85: Performance: 232.963 0.103 +85: Performance: 161.562 0.149 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -196282,7 +196304,7 @@ 85: 85: 85: There were 4 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -196318,9 +196340,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 197.9 +85: Time: 0.022 0.011 198.3 85: (ns/day) (hour/ns) -85: Performance: 246.774 0.097 +85: Performance: 135.395 0.177 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -196350,7 +196372,7 @@ 85: 85: 85: There were 4 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -196386,9 +196408,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.018 0.009 198.9 +85: Time: 0.034 0.017 198.8 85: (ns/day) (hour/ns) -85: Performance: 166.798 0.144 +85: Performance: 86.728 0.277 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 85: @@ -196418,7 +196440,7 @@ 85: 85: 85: There were 4 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -196454,9 +196476,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.016 0.008 198.8 +85: Time: 0.030 0.015 198.8 85: (ns/day) (hour/ns) -85: Performance: 181.911 0.132 +85: Performance: 95.964 0.250 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 85: @@ -196486,7 +196508,7 @@ 85: 85: 85: There were 4 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -196518,16 +196540,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 49 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.028 0.014 199.3 +85: Time: 0.026 0.013 198.7 85: (ns/day) (hour/ns) -85: Performance: 105.207 0.228 +85: Performance: 111.072 0.216 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (79 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (145 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -196555,7 +196577,7 @@ 85: There were 3 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -196591,9 +196613,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.018 0.009 198.9 +85: Time: 0.027 0.014 198.6 85: (ns/day) (hour/ns) -85: Performance: 158.860 0.151 +85: Performance: 107.293 0.224 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -196620,7 +196642,7 @@ 85: There were 3 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -196656,9 +196678,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.006 198.7 +85: Time: 0.017 0.009 198.2 85: (ns/day) (hour/ns) -85: Performance: 228.141 0.105 +85: Performance: 168.735 0.142 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -196687,7 +196709,7 @@ 85: There were 3 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -196719,13 +196741,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.018 0.009 199.0 +85: Time: 0.020 0.010 198.7 85: (ns/day) (hour/ns) -85: Performance: 160.962 0.149 +85: Performance: 144.964 0.166 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -196755,7 +196777,7 @@ 85: There were 3 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -196791,9 +196813,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.016 0.008 198.6 +85: Time: 0.030 0.015 198.9 85: (ns/day) (hour/ns) -85: Performance: 178.397 0.135 +85: Performance: 96.326 0.249 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 85: @@ -196823,7 +196845,7 @@ 85: There were 3 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -196855,13 +196877,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.016 0.008 199.0 +85: Time: 0.030 0.015 198.5 85: (ns/day) (hour/ns) -85: Performance: 183.811 0.131 +85: Performance: 98.653 0.243 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 85: @@ -196891,7 +196913,7 @@ 85: There were 3 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -196927,12 +196949,12 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.008 198.9 +85: Time: 0.036 0.018 198.8 85: (ns/day) (hour/ns) -85: Performance: 191.734 0.125 +85: Performance: 81.308 0.295 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (77 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (148 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -196952,7 +196974,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -196988,9 +197010,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.017 0.009 199.0 +85: Time: 0.024 0.012 198.4 85: (ns/day) (hour/ns) -85: Performance: 172.641 0.139 +85: Performance: 120.269 0.200 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -197009,7 +197031,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -197045,9 +197067,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 198.8 +85: Time: 0.021 0.011 198.1 85: (ns/day) (hour/ns) -85: Performance: 213.973 0.112 +85: Performance: 137.077 0.175 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -197068,7 +197090,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -197100,13 +197122,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.011 0.006 198.0 +85: Time: 0.017 0.009 198.5 85: (ns/day) (hour/ns) -85: Performance: 262.661 0.091 +85: Performance: 169.436 0.142 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -197128,7 +197150,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -197160,13 +197182,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 50 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.008 198.9 +85: Time: 0.171 0.086 199.8 85: (ns/day) (hour/ns) -85: Performance: 189.822 0.126 +85: Performance: 17.152 1.399 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 85: @@ -197188,7 +197210,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -197224,9 +197246,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 198.8 +85: Time: 0.027 0.014 198.9 85: (ns/day) (hour/ns) -85: Performance: 207.504 0.116 +85: Performance: 108.751 0.221 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 85: @@ -197248,7 +197270,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -197284,12 +197306,12 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.016 0.008 198.9 +85: Time: 0.024 0.012 198.4 85: (ns/day) (hour/ns) -85: Performance: 183.049 0.131 +85: Performance: 119.887 0.200 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (70 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (244 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -197309,7 +197331,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -197341,13 +197363,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 42 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.016 0.008 198.9 +85: Time: 0.023 0.012 198.8 85: (ns/day) (hour/ns) -85: Performance: 186.076 0.129 +85: Performance: 124.589 0.193 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -197366,7 +197388,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -197398,13 +197420,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.007 198.6 +85: Time: 0.018 0.009 198.1 85: (ns/day) (hour/ns) -85: Performance: 224.070 0.107 +85: Performance: 164.206 0.146 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -197425,7 +197447,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -197461,9 +197483,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 198.2 +85: Time: 0.021 0.011 198.2 85: (ns/day) (hour/ns) -85: Performance: 294.392 0.082 +85: Performance: 138.485 0.173 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -197485,7 +197507,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -197521,9 +197543,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.016 0.008 198.9 +85: Time: 0.027 0.014 198.7 85: (ns/day) (hour/ns) -85: Performance: 188.383 0.127 +85: Performance: 106.369 0.226 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 85: @@ -197545,7 +197567,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -197577,13 +197599,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.016 0.008 198.9 +85: Time: 0.023 0.012 198.3 85: (ns/day) (hour/ns) -85: Performance: 185.560 0.129 +85: Performance: 124.058 0.193 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 85: @@ -197605,7 +197627,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -197637,16 +197659,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.016 0.008 198.8 +85: Time: 0.028 0.014 198.5 85: (ns/day) (hour/ns) -85: Performance: 185.736 0.129 +85: Performance: 105.874 0.227 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (69 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (132 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -197661,7 +197683,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -197693,13 +197715,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.008 199.0 +85: Time: 0.056 0.028 199.1 85: (ns/day) (hour/ns) -85: Performance: 194.224 0.124 +85: Performance: 52.349 0.458 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -197713,7 +197735,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -197745,13 +197767,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 199.0 +85: Time: 0.032 0.016 199.0 85: (ns/day) (hour/ns) -85: Performance: 210.162 0.114 +85: Performance: 91.515 0.262 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -197775,7 +197797,7 @@ 85: 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -197807,13 +197829,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.017 0.008 198.9 +85: Time: 0.019 0.009 198.8 85: (ns/day) (hour/ns) -85: Performance: 173.223 0.139 +85: Performance: 154.845 0.155 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -197838,7 +197860,7 @@ 85: 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -197870,13 +197892,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.019 0.009 199.2 +85: Time: 0.045 0.022 199.2 85: (ns/day) (hour/ns) -85: Performance: 158.081 0.152 +85: Performance: 65.679 0.365 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 85: @@ -197901,7 +197923,7 @@ 85: 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -197937,9 +197959,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.020 0.010 199.3 +85: Time: 0.027 0.014 198.9 85: (ns/day) (hour/ns) -85: Performance: 149.651 0.160 +85: Performance: 106.793 0.225 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 85: @@ -197964,7 +197986,7 @@ 85: 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -198000,12 +198022,12 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.019 0.010 199.3 +85: Time: 0.026 0.013 198.7 85: (ns/day) (hour/ns) -85: Performance: 151.580 0.158 +85: Performance: 111.477 0.215 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (78 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (165 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -198028,7 +198050,7 @@ 85: There were 2 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -198060,13 +198082,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.021 0.011 199.3 +85: Time: 0.037 0.019 198.9 85: (ns/day) (hour/ns) -85: Performance: 137.832 0.174 +85: Performance: 78.732 0.305 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -198088,7 +198110,7 @@ 85: There were 2 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -198120,13 +198142,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.008 199.0 +85: Time: 0.021 0.011 198.8 85: (ns/day) (hour/ns) -85: Performance: 193.672 0.124 +85: Performance: 138.691 0.173 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -198150,7 +198172,7 @@ 85: There were 2 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -198182,13 +198204,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 198.9 +85: Time: 0.024 0.012 198.9 85: (ns/day) (hour/ns) -85: Performance: 215.726 0.111 +85: Performance: 123.692 0.194 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -198213,7 +198235,7 @@ 85: There were 2 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -198245,13 +198267,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.016 0.008 198.9 +85: Time: 0.026 0.013 198.4 85: (ns/day) (hour/ns) -85: Performance: 178.967 0.134 +85: Performance: 113.670 0.211 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 85: @@ -198276,7 +198298,7 @@ 85: There were 2 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -198312,9 +198334,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.018 0.009 199.2 +85: Time: 0.026 0.013 198.7 85: (ns/day) (hour/ns) -85: Performance: 163.698 0.147 +85: Performance: 113.309 0.212 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 85: @@ -198339,7 +198361,7 @@ 85: There were 2 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -198375,12 +198397,12 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.026 0.013 199.4 +85: Time: 0.026 0.013 199.0 85: (ns/day) (hour/ns) -85: Performance: 112.217 0.214 +85: Performance: 111.027 0.216 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (82 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (139 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -198395,7 +198417,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -198427,13 +198449,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 42 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.008 198.9 +85: Time: 0.028 0.014 199.1 85: (ns/day) (hour/ns) -85: Performance: 193.873 0.124 +85: Performance: 105.000 0.229 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -198447,7 +198469,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -198479,13 +198501,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 41 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.009 0.005 198.4 +85: Time: 0.023 0.011 198.7 85: (ns/day) (hour/ns) -85: Performance: 310.310 0.077 +85: Performance: 129.551 0.185 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -198501,7 +198523,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -198533,13 +198555,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.009 0.004 198.3 +85: Time: 0.021 0.011 198.8 85: (ns/day) (hour/ns) -85: Performance: 338.188 0.071 +85: Performance: 139.653 0.172 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -198556,7 +198578,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -198588,13 +198610,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 198.4 +85: Time: 0.040 0.020 199.3 85: (ns/day) (hour/ns) -85: Performance: 237.407 0.101 +85: Performance: 72.890 0.329 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 85: @@ -198611,7 +198633,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -198643,13 +198665,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 198.1 +85: Time: 0.032 0.016 199.0 85: (ns/day) (hour/ns) -85: Performance: 208.979 0.115 +85: Performance: 92.347 0.260 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 85: @@ -198666,7 +198688,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -198698,16 +198720,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.006 198.8 +85: Time: 0.046 0.023 199.4 85: (ns/day) (hour/ns) -85: Performance: 233.078 0.103 +85: Performance: 63.927 0.375 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (64 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (151 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -198722,7 +198744,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -198754,13 +198776,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.007 198.9 +85: Time: 0.032 0.016 199.1 85: (ns/day) (hour/ns) -85: Performance: 198.386 0.121 +85: Performance: 90.082 0.266 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -198774,7 +198796,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -198810,9 +198832,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 198.4 +85: Time: 0.016 0.008 198.8 85: (ns/day) (hour/ns) -85: Performance: 292.616 0.082 +85: Performance: 177.064 0.136 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -198828,7 +198850,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -198860,13 +198882,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.009 0.005 198.3 +85: Time: 0.022 0.011 198.9 85: (ns/day) (hour/ns) -85: Performance: 310.506 0.077 +85: Performance: 133.231 0.180 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -198883,7 +198905,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -198915,13 +198937,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 3.257 1.629 200.0 +85: Time: 0.034 0.017 199.2 85: (ns/day) (hour/ns) -85: Performance: 0.902 26.611 +85: Performance: 85.072 0.282 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 85: @@ -198938,7 +198960,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -198970,13 +198992,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.428 0.214 199.9 +85: Time: 0.029 0.015 198.6 85: (ns/day) (hour/ns) -85: Performance: 6.854 3.502 +85: Performance: 99.968 0.240 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 85: @@ -198993,7 +199015,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -199025,16 +199047,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.011 0.006 197.7 +85: Time: 0.034 0.017 199.2 85: (ns/day) (hour/ns) -85: Performance: 260.078 0.092 +85: Performance: 85.529 0.281 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (2068 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (146 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -199054,7 +199076,7 @@ 85: 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -199088,15 +199110,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.5%. -85: The balanceable part of the MD step is 58%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.4%. +85: Average load imbalance: 0.7%. +85: The balanceable part of the MD step is 34%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.2%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.019 0.010 198.5 +85: Time: 0.038 0.019 198.7 85: (ns/day) (hour/ns) -85: Performance: 153.809 0.156 +85: Performance: 77.556 0.309 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -199115,7 +199137,7 @@ 85: 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -199149,15 +199171,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.8%. -85: The balanceable part of the MD step is 56%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.5%. +85: Average load imbalance: 1.1%. +85: The balanceable part of the MD step is 59%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.6%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.816 0.408 199.9 +85: Time: 0.028 0.014 198.4 85: (ns/day) (hour/ns) -85: Performance: 3.600 6.668 +85: Performance: 102.640 0.234 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -199186,7 +199208,7 @@ 85: 85: 85: There were 4 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -199220,16 +199242,16 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 6.9%. -85: The balanceable part of the MD step is 49%, load imbalance is computed from this. +85: Average load imbalance: 14.9%. +85: The balanceable part of the MD step is 23%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 3.4%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 196.9 +85: Time: 0.031 0.016 197.1 85: (ns/day) (hour/ns) -85: Performance: 206.575 0.116 +85: Performance: 93.746 0.256 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -199259,7 +199281,7 @@ 85: 85: 85: There were 4 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -199292,17 +199314,16 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 4.4%. -85: The balanceable part of the MD step is 47%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 2.1%. -85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +85: DLB was off during the run due to low measured imbalance. +85: Average load imbalance: 2.0%. +85: The balanceable part of the MD step is 21%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.4%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.019 0.010 197.4 +85: Time: 0.048 0.024 198.7 85: (ns/day) (hour/ns) -85: Performance: 154.011 0.156 +85: Performance: 60.888 0.394 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 85: @@ -199332,7 +199353,7 @@ 85: 85: 85: There were 4 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -199365,17 +199386,16 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 5.7%. -85: The balanceable part of the MD step is 46%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 2.6%. -85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +85: DLB was off during the run due to low measured imbalance. +85: Average load imbalance: 2.1%. +85: The balanceable part of the MD step is 44%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.9%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.022 0.011 198.5 +85: Time: 0.146 0.073 199.6 85: (ns/day) (hour/ns) -85: Performance: 135.332 0.177 +85: Performance: 20.063 1.196 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 85: @@ -199405,7 +199425,7 @@ 85: 85: 85: There were 4 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -199439,18 +199459,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.0%. -85: The balanceable part of the MD step is 46%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.4%. +85: Average load imbalance: 1.8%. +85: The balanceable part of the MD step is 45%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.8%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.034 0.017 198.9 +85: Time: 0.230 0.115 199.7 85: (ns/day) (hour/ns) -85: Performance: 85.969 0.279 +85: Performance: 12.779 1.878 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (500 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (368 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -199478,7 +199498,7 @@ 85: There were 3 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -199513,14 +199533,14 @@ 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 1.6%. -85: The balanceable part of the MD step is 59%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.9%. +85: The balanceable part of the MD step is 31%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.5%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.018 0.009 198.4 +85: Time: 0.043 0.022 198.7 85: (ns/day) (hour/ns) -85: Performance: 162.360 0.148 +85: Performance: 67.950 0.353 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -199547,7 +199567,7 @@ 85: There were 3 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -199587,9 +199607,9 @@ 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.007 197.7 +85: Time: 0.026 0.013 198.0 85: (ns/day) (hour/ns) -85: Performance: 219.884 0.109 +85: Performance: 110.541 0.217 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -199618,7 +199638,7 @@ 85: There were 3 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -199652,15 +199672,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.0%. -85: The balanceable part of the MD step is 53%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.6%. +85: Average load imbalance: 0.9%. +85: The balanceable part of the MD step is 56%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.5%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.007 197.6 +85: Time: 0.031 0.016 198.2 85: (ns/day) (hour/ns) -85: Performance: 222.565 0.108 +85: Performance: 93.270 0.257 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -199690,7 +199710,7 @@ 85: There were 3 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -199724,15 +199744,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.8%. -85: The balanceable part of the MD step is 52%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.5%. +85: Average load imbalance: 1.2%. +85: The balanceable part of the MD step is 8%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.1%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.018 0.009 197.5 +85: Time: 0.064 0.032 199.2 85: (ns/day) (hour/ns) -85: Performance: 164.938 0.146 +85: Performance: 45.496 0.528 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 85: @@ -199762,7 +199782,7 @@ 85: There were 3 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -199796,15 +199816,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.9%. -85: The balanceable part of the MD step is 47%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.8%. +85: Average load imbalance: 0.8%. +85: The balanceable part of the MD step is 28%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.2%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.027 0.014 198.3 +85: Time: 0.044 0.022 198.7 85: (ns/day) (hour/ns) -85: Performance: 107.597 0.223 +85: Performance: 66.175 0.363 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 85: @@ -199834,7 +199854,7 @@ 85: There were 3 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -199867,20 +199887,19 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 5.4%. -85: The balanceable part of the MD step is 52%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 2.8%. -85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +85: DLB was off during the run due to low measured imbalance. +85: Average load imbalance: 1.5%. +85: The balanceable part of the MD step is 56%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.8%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.025 0.013 198.1 +85: Time: 0.048 0.024 198.7 85: (ns/day) (hour/ns) -85: Performance: 116.706 0.206 +85: Performance: 60.945 0.394 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (87 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (192 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -199900,7 +199919,7 @@ 85: 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -199934,15 +199953,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 0.9%. -85: The balanceable part of the MD step is 59%, load imbalance is computed from this. +85: Average load imbalance: 1.9%. +85: The balanceable part of the MD step is 33%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 0.6%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.024 0.012 198.2 +85: Time: 0.039 0.020 198.6 85: (ns/day) (hour/ns) -85: Performance: 122.304 0.196 +85: Performance: 75.055 0.320 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -199961,7 +199980,7 @@ 85: 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -199995,15 +200014,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.3%. +85: Average load imbalance: 1.1%. 85: The balanceable part of the MD step is 60%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.4%. +85: Part of the total run time spent waiting due to load imbalance: 0.7%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.016 0.008 196.7 +85: Time: 0.027 0.013 197.7 85: (ns/day) (hour/ns) -85: Performance: 183.168 0.131 +85: Performance: 109.086 0.220 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -200024,7 +200043,7 @@ 85: 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -200057,17 +200076,16 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 4.8%. +85: DLB was off during the run due to low measured imbalance. +85: Average load imbalance: 1.9%. 85: The balanceable part of the MD step is 54%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 2.6%. -85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +85: Part of the total run time spent waiting due to load imbalance: 1.0%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.027 0.014 196.8 +85: Time: 0.029 0.015 198.0 85: (ns/day) (hour/ns) -85: Performance: 105.554 0.227 +85: Performance: 98.979 0.242 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -200089,7 +200107,7 @@ 85: 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -200123,15 +200141,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 0.2%. -85: The balanceable part of the MD step is 51%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.1%. +85: Average load imbalance: 1.6%. +85: The balanceable part of the MD step is 26%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.4%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.026 0.013 198.1 +85: Time: 0.036 0.018 198.4 85: (ns/day) (hour/ns) -85: Performance: 113.675 0.211 +85: Performance: 80.275 0.299 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 85: @@ -200153,7 +200171,7 @@ 85: 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -200187,15 +200205,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.6%. -85: The balanceable part of the MD step is 52%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.8%. +85: Average load imbalance: 1.8%. +85: The balanceable part of the MD step is 53%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.0%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.017 0.008 198.0 +85: Time: 0.074 0.037 199.2 85: (ns/day) (hour/ns) -85: Performance: 172.922 0.139 +85: Performance: 39.477 0.608 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 85: @@ -200217,7 +200235,7 @@ 85: 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI threads @@ -200251,18 +200269,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.3%. -85: The balanceable part of the MD step is 54%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.2%. +85: Average load imbalance: 1.4%. +85: The balanceable part of the MD step is 25%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.4%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.018 0.009 198.2 +85: Time: 0.056 0.028 199.0 85: (ns/day) (hour/ns) -85: Performance: 157.729 0.152 +85: Performance: 52.056 0.461 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (105 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (183 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -200277,7 +200295,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -200310,9 +200328,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.018 0.009 198.3 +85: Time: 0.040 0.020 198.6 85: (ns/day) (hour/ns) -85: Performance: 160.282 0.150 +85: Performance: 72.259 0.332 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -200326,7 +200344,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -200359,9 +200377,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.022 0.011 198.4 +85: Time: 0.027 0.014 197.8 85: (ns/day) (hour/ns) -85: Performance: 134.575 0.178 +85: Performance: 108.620 0.221 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -200385,7 +200403,7 @@ 85: 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -200418,9 +200436,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.024 0.012 198.5 +85: Time: 0.033 0.017 197.0 85: (ns/day) (hour/ns) -85: Performance: 123.677 0.194 +85: Performance: 86.517 0.277 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -200445,7 +200463,7 @@ 85: 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -200478,9 +200496,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.028 0.014 198.7 +85: Time: 0.040 0.020 198.5 85: (ns/day) (hour/ns) -85: Performance: 104.047 0.231 +85: Performance: 73.245 0.328 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 85: @@ -200505,7 +200523,7 @@ 85: 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -200538,9 +200556,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.019 0.010 198.3 +85: Time: 0.032 0.016 197.8 85: (ns/day) (hour/ns) -85: Performance: 149.920 0.160 +85: Performance: 92.084 0.261 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 85: @@ -200565,7 +200583,7 @@ 85: 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -200598,12 +200616,12 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.021 0.011 198.4 +85: Time: 0.047 0.023 198.4 85: (ns/day) (hour/ns) -85: Performance: 136.885 0.175 +85: Performance: 62.612 0.383 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (95 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (167 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -200626,7 +200644,7 @@ 85: There were 2 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -200659,9 +200677,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.025 0.013 198.8 +85: Time: 0.036 0.018 198.2 85: (ns/day) (hour/ns) -85: Performance: 116.742 0.206 +85: Performance: 81.773 0.293 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -200683,7 +200701,7 @@ 85: There were 2 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -200716,9 +200734,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.024 0.012 198.6 +85: Time: 0.026 0.013 197.7 85: (ns/day) (hour/ns) -85: Performance: 119.791 0.200 +85: Performance: 111.993 0.214 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -200742,7 +200760,7 @@ 85: There were 2 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -200775,9 +200793,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.025 0.013 198.7 +85: Time: 0.030 0.015 197.8 85: (ns/day) (hour/ns) -85: Performance: 115.756 0.207 +85: Performance: 95.376 0.252 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -200802,7 +200820,7 @@ 85: There were 2 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -200835,9 +200853,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.026 0.013 198.6 +85: Time: 0.064 0.032 199.0 85: (ns/day) (hour/ns) -85: Performance: 112.867 0.213 +85: Performance: 45.371 0.529 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 85: @@ -200862,7 +200880,7 @@ 85: There were 2 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -200895,9 +200913,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.025 0.013 198.5 +85: Time: 0.047 0.024 198.0 85: (ns/day) (hour/ns) -85: Performance: 116.657 0.206 +85: Performance: 62.243 0.386 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 85: @@ -200922,7 +200940,7 @@ 85: There were 2 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -200955,12 +200973,12 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.028 0.014 198.7 +85: Time: 0.038 0.019 198.4 85: (ns/day) (hour/ns) -85: Performance: 105.118 0.228 +85: Performance: 77.380 0.310 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (111 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (195 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -200975,7 +200993,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -201008,9 +201026,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.031 0.015 199.0 +85: Time: 0.174 0.087 199.6 85: (ns/day) (hour/ns) -85: Performance: 95.455 0.251 +85: Performance: 16.868 1.423 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -201024,7 +201042,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -201057,9 +201075,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.017 0.009 198.0 +85: Time: 0.028 0.014 197.4 85: (ns/day) (hour/ns) -85: Performance: 168.106 0.143 +85: Performance: 102.684 0.234 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -201075,7 +201093,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -201108,9 +201126,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.022 0.011 198.4 +85: Time: 0.060 0.030 198.5 85: (ns/day) (hour/ns) -85: Performance: 134.108 0.179 +85: Performance: 48.693 0.493 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -201127,7 +201145,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -201160,9 +201178,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.020 0.010 198.3 +85: Time: 0.065 0.033 198.9 85: (ns/day) (hour/ns) -85: Performance: 142.544 0.168 +85: Performance: 44.906 0.534 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 85: @@ -201179,7 +201197,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -201212,9 +201230,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.030 0.015 198.7 +85: Time: 0.039 0.019 198.2 85: (ns/day) (hour/ns) -85: Performance: 98.281 0.244 +85: Performance: 75.349 0.319 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 85: @@ -201231,7 +201249,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -201264,12 +201282,12 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.026 0.013 198.7 +85: Time: 0.034 0.017 198.1 85: (ns/day) (hour/ns) -85: Performance: 112.036 0.214 +85: Performance: 85.805 0.280 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (102 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (283 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -201284,7 +201302,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -201317,9 +201335,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.019 0.010 198.3 +85: Time: 0.038 0.019 198.3 85: (ns/day) (hour/ns) -85: Performance: 149.502 0.161 +85: Performance: 77.476 0.310 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -201333,7 +201351,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -201366,9 +201384,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.017 0.009 198.1 +85: Time: 0.038 0.019 198.0 85: (ns/day) (hour/ns) -85: Performance: 169.045 0.142 +85: Performance: 75.685 0.317 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -201392,7 +201410,7 @@ 85: 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -201425,9 +201443,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.036 0.018 199.0 +85: Time: 0.033 0.017 197.8 85: (ns/day) (hour/ns) -85: Performance: 81.129 0.296 +85: Performance: 87.827 0.273 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -201452,7 +201470,7 @@ 85: 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -201485,9 +201503,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.025 0.012 198.6 +85: Time: 0.045 0.023 198.9 85: (ns/day) (hour/ns) -85: Performance: 118.772 0.202 +85: Performance: 64.864 0.370 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 85: @@ -201512,7 +201530,7 @@ 85: 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -201545,9 +201563,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.023 0.012 198.4 +85: Time: 0.030 0.015 197.4 85: (ns/day) (hour/ns) -85: Performance: 124.313 0.193 +85: Performance: 95.642 0.251 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 85: @@ -201572,7 +201590,7 @@ 85: 85: 85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -201605,12 +201623,12 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.019 0.010 198.3 +85: Time: 0.041 0.021 197.7 85: (ns/day) (hour/ns) -85: Performance: 153.092 0.157 +85: Performance: 70.725 0.339 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (101 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (169 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: @@ -201635,7 +201653,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 4 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -201668,9 +201686,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.023 0.011 198.5 +85: Time: 0.044 0.022 198.0 85: (ns/day) (hour/ns) -85: Performance: 127.844 0.188 +85: Performance: 66.237 0.362 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -201694,7 +201712,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 4 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -201727,9 +201745,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.023 0.012 198.4 +85: Time: 0.031 0.016 197.4 85: (ns/day) (hour/ns) -85: Performance: 125.922 0.191 +85: Performance: 94.168 0.255 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -201763,7 +201781,7 @@ 85: 85: 85: There were 5 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -201796,9 +201814,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.019 0.010 198.1 +85: Time: 0.032 0.016 197.4 85: (ns/day) (hour/ns) -85: Performance: 151.973 0.158 +85: Performance: 89.841 0.267 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -201833,7 +201851,7 @@ 85: 85: 85: There were 5 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -201866,9 +201884,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.021 0.011 198.2 +85: Time: 0.041 0.021 198.2 85: (ns/day) (hour/ns) -85: Performance: 138.574 0.173 +85: Performance: 71.591 0.335 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 85: @@ -201903,7 +201921,7 @@ 85: 85: 85: There were 5 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -201936,9 +201954,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.022 0.011 198.2 +85: Time: 0.040 0.021 191.8 85: (ns/day) (hour/ns) -85: Performance: 132.784 0.181 +85: Performance: 69.695 0.344 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 85: @@ -201973,7 +201991,7 @@ 85: 85: 85: There were 5 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -202006,12 +202024,12 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.020 0.010 198.1 +85: Time: 0.039 0.020 197.6 85: (ns/day) (hour/ns) -85: Performance: 145.157 0.165 +85: Performance: 74.975 0.320 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (92 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (180 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: @@ -202026,7 +202044,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -202059,9 +202077,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.020 0.010 198.4 +85: Time: 0.038 0.019 197.7 85: (ns/day) (hour/ns) -85: Performance: 146.773 0.164 +85: Performance: 77.310 0.310 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -202075,7 +202093,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -202108,9 +202126,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.024 0.012 198.2 +85: Time: 0.704 0.353 199.6 85: (ns/day) (hour/ns) -85: Performance: 121.132 0.198 +85: Performance: 4.166 5.761 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -202126,7 +202144,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -202159,9 +202177,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.018 0.009 198.0 +85: Time: 0.032 0.017 190.6 85: (ns/day) (hour/ns) -85: Performance: 164.676 0.146 +85: Performance: 88.126 0.272 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -202178,7 +202196,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -202211,9 +202229,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.022 0.011 198.2 +85: Time: 0.034 0.017 198.4 85: (ns/day) (hour/ns) -85: Performance: 129.536 0.185 +85: Performance: 86.281 0.278 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 85: @@ -202230,7 +202248,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -202263,9 +202281,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.021 0.010 198.3 +85: Time: 0.037 0.020 189.7 85: (ns/day) (hour/ns) -85: Performance: 139.999 0.171 +85: Performance: 74.713 0.321 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 85: @@ -202282,7 +202300,7 @@ 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 85: @@ -202315,18 +202333,18 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.027 0.014 198.7 +85: Time: 0.044 0.022 198.2 85: (ns/day) (hour/ns) -85: Performance: 106.473 0.225 +85: Performance: 66.092 0.363 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (95 ms) -85: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (4598 ms total) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (513 ms) +85: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (4724 ms total) 85: 85: [----------] Global test environment tear-down -85: [==========] 25 tests from 1 test suite ran. (4636 ms total) +85: [==========] 25 tests from 1 test suite ran. (4761 ms total) 85: [ PASSED ] 25 tests. -85/92 Test #85: MdrunCoordinationCouplingTests2Ranks ...... Passed 4.65 sec +85/92 Test #85: MdrunCoordinationCouplingTests2Ranks ...... Passed 4.78 sec test 86 Start 86: MdrunCoordinationConstraintsTests1Rank @@ -202362,7 +202380,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -202393,9 +202411,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.060 0.060 99.9 +86: Time: 0.012 0.012 99.4 86: (ns/day) (hour/ns) -86: Performance: 24.360 0.985 +86: Performance: 122.511 0.196 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -202421,7 +202439,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -202452,9 +202470,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.1 +86: Time: 0.055 0.055 99.9 86: (ns/day) (hour/ns) -86: Performance: 253.241 0.095 +86: Performance: 26.731 0.898 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -202490,7 +202508,7 @@ 86: 86: 86: There were 5 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -202521,9 +202539,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.5 +86: Time: 0.153 0.153 99.9 86: (ns/day) (hour/ns) -86: Performance: 204.603 0.117 +86: Performance: 9.625 2.494 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -202560,7 +202578,7 @@ 86: 86: 86: There were 5 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -202591,9 +202609,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.5 +86: Time: 0.013 0.013 99.2 86: (ns/day) (hour/ns) -86: Performance: 222.702 0.108 +86: Performance: 116.438 0.206 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 86: @@ -202630,7 +202648,7 @@ 86: 86: 86: There were 5 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -202661,9 +202679,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.5 +86: Time: 0.012 0.012 99.4 86: (ns/day) (hour/ns) -86: Performance: 216.815 0.111 +86: Performance: 117.762 0.204 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 86: @@ -202700,7 +202718,7 @@ 86: 86: 86: There were 5 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -202731,12 +202749,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.5 +86: Time: 0.379 0.379 100.0 86: (ns/day) (hour/ns) -86: Performance: 208.107 0.115 +86: Performance: 3.871 6.200 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1871 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (4213 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -202763,7 +202781,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -202794,9 +202812,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.016 0.016 99.7 +86: Time: 0.020 0.020 99.7 86: (ns/day) (hour/ns) -86: Performance: 89.704 0.268 +86: Performance: 71.672 0.335 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -202822,7 +202840,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -202853,9 +202871,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.4 +86: Time: 0.011 0.011 99.3 86: (ns/day) (hour/ns) -86: Performance: 231.045 0.104 +86: Performance: 138.549 0.173 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -202883,7 +202901,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -202914,9 +202932,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.5 +86: Time: 0.008 0.008 99.0 86: (ns/day) (hour/ns) -86: Performance: 181.884 0.132 +86: Performance: 173.915 0.138 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -202945,7 +202963,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -202976,9 +202994,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.4 +86: Time: 0.630 0.630 100.0 86: (ns/day) (hour/ns) -86: Performance: 219.519 0.109 +86: Performance: 2.332 10.294 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 86: @@ -203007,7 +203025,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -203038,9 +203056,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.3 +86: Time: 0.843 0.843 100.0 86: (ns/day) (hour/ns) -86: Performance: 200.736 0.120 +86: Performance: 1.742 13.776 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 86: @@ -203069,7 +203087,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -203100,12 +203118,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.012 99.6 +86: Time: 0.608 0.608 100.0 86: (ns/day) (hour/ns) -86: Performance: 119.452 0.201 +86: Performance: 2.415 9.937 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1824 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (6139 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -203132,7 +203150,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -203163,9 +203181,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.010 0.010 99.5 +86: Time: 0.018 0.018 99.6 86: (ns/day) (hour/ns) -86: Performance: 141.139 0.170 +86: Performance: 80.347 0.299 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -203191,7 +203209,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -203222,9 +203240,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.5 +86: Time: 0.008 0.009 99.1 86: (ns/day) (hour/ns) -86: Performance: 213.954 0.112 +86: Performance: 172.040 0.140 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -203252,7 +203270,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -203283,9 +203301,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.015 0.015 99.7 +86: Time: 0.010 0.010 99.4 86: (ns/day) (hour/ns) -86: Performance: 100.236 0.239 +86: Performance: 140.077 0.171 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -203314,7 +203332,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -203345,9 +203363,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.012 99.7 +86: Time: 0.013 0.013 98.7 86: (ns/day) (hour/ns) -86: Performance: 125.045 0.192 +86: Performance: 115.001 0.209 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 86: @@ -203376,7 +203394,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -203407,9 +203425,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.6 +86: Time: 0.081 0.081 99.9 86: (ns/day) (hour/ns) -86: Performance: 166.687 0.144 +86: Performance: 18.165 1.321 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 86: @@ -203438,7 +203456,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -203469,12 +203487,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.2 +86: Time: 0.012 0.013 99.2 86: (ns/day) (hour/ns) -86: Performance: 183.138 0.131 +86: Performance: 116.981 0.205 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1842 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (3843 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -203496,7 +203514,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -203528,9 +203546,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.010 0.011 99.4 +86: Time: 0.017 0.017 99.5 86: (ns/day) (hour/ns) -86: Performance: 139.424 0.172 +86: Performance: 86.735 0.277 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -203551,7 +203569,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -203583,9 +203601,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 99.3 +86: Time: 0.011 0.011 99.3 86: (ns/day) (hour/ns) -86: Performance: 294.878 0.081 +86: Performance: 129.790 0.185 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -203616,7 +203634,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -203648,9 +203666,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.5 +86: Time: 0.013 0.013 99.4 86: (ns/day) (hour/ns) -86: Performance: 196.279 0.122 +86: Performance: 113.209 0.212 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -203682,7 +203700,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -203714,9 +203732,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.011 0.011 99.5 +86: Time: 0.018 0.018 99.5 86: (ns/day) (hour/ns) -86: Performance: 137.972 0.174 +86: Performance: 80.437 0.298 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 86: @@ -203748,7 +203766,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -203780,9 +203798,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.013 0.013 99.7 +86: Time: 0.018 0.018 99.5 86: (ns/day) (hour/ns) -86: Performance: 110.123 0.218 +86: Performance: 80.432 0.298 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 86: @@ -203814,7 +203832,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -203846,12 +203864,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.562 0.562 100.0 +86: Time: 0.017 0.018 99.1 86: (ns/day) (hour/ns) -86: Performance: 2.615 9.177 +86: Performance: 83.442 0.288 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (2479 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (4122 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -203873,7 +203891,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -203905,9 +203923,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.016 0.016 99.6 +86: Time: 0.026 0.026 99.6 86: (ns/day) (hour/ns) -86: Performance: 91.900 0.261 +86: Performance: 55.619 0.432 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -203928,7 +203946,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -203960,9 +203978,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.5 +86: Time: 0.033 0.034 99.2 86: (ns/day) (hour/ns) -86: Performance: 179.134 0.134 +86: Performance: 43.545 0.551 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -203985,7 +204003,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -204017,9 +204035,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.866 0.866 100.0 +86: Time: 0.014 0.015 99.3 86: (ns/day) (hour/ns) -86: Performance: 1.696 14.152 +86: Performance: 100.843 0.238 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -204043,7 +204061,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -204075,9 +204093,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.1 +86: Time: 0.036 0.036 99.5 86: (ns/day) (hour/ns) -86: Performance: 168.304 0.143 +86: Performance: 40.667 0.590 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 86: @@ -204101,7 +204119,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -204133,9 +204151,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.5 +86: Time: 0.013 0.013 99.2 86: (ns/day) (hour/ns) -86: Performance: 178.563 0.134 +86: Performance: 115.052 0.209 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 86: @@ -204159,7 +204177,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -204191,12 +204209,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.093 0.094 99.9 +86: Time: 0.013 0.013 99.0 86: (ns/day) (hour/ns) -86: Performance: 15.702 1.528 +86: Performance: 110.702 0.217 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (3047 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (4618 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -204218,7 +204236,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -204250,9 +204268,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.010 0.010 99.4 +86: Time: 0.024 0.024 99.6 86: (ns/day) (hour/ns) -86: Performance: 144.324 0.166 +86: Performance: 61.688 0.389 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -204273,7 +204291,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -204305,9 +204323,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.5 +86: Time: 0.011 0.011 99.0 86: (ns/day) (hour/ns) -86: Performance: 183.438 0.131 +86: Performance: 138.378 0.173 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -204330,7 +204348,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -204362,9 +204380,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 99.3 +86: Time: 0.011 0.011 99.1 86: (ns/day) (hour/ns) -86: Performance: 285.067 0.084 +86: Performance: 132.193 0.182 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -204388,7 +204406,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -204420,9 +204438,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.1 +86: Time: 0.011 0.011 99.2 86: (ns/day) (hour/ns) -86: Performance: 216.861 0.111 +86: Performance: 132.153 0.182 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 86: @@ -204446,7 +204464,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -204478,9 +204496,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.799 0.799 100.0 +86: Time: 0.011 0.011 99.2 86: (ns/day) (hour/ns) -86: Performance: 1.839 13.051 +86: Performance: 130.668 0.184 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 86: @@ -204504,7 +204522,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -204536,12 +204554,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 1.077 1.077 100.0 +86: Time: 0.013 0.013 99.2 86: (ns/day) (hour/ns) -86: Performance: 1.363 17.603 +86: Performance: 116.174 0.207 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (4426 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (4091 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -204563,7 +204581,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -204595,9 +204613,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.518 0.518 100.0 +86: Time: 0.021 0.021 99.7 86: (ns/day) (hour/ns) -86: Performance: 2.838 8.458 +86: Performance: 69.379 0.346 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -204618,7 +204636,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -204650,9 +204668,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.779 0.779 100.0 +86: Time: 0.012 0.012 99.3 86: (ns/day) (hour/ns) -86: Performance: 1.886 12.728 +86: Performance: 120.912 0.198 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -204683,7 +204701,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -204715,9 +204733,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.728 0.728 100.0 +86: Time: 0.010 0.010 99.3 86: (ns/day) (hour/ns) -86: Performance: 2.018 11.892 +86: Performance: 141.525 0.170 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -204749,7 +204767,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -204781,9 +204799,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.922 0.922 100.0 +86: Time: 0.290 0.290 100.0 86: (ns/day) (hour/ns) -86: Performance: 1.594 15.060 +86: Performance: 5.058 4.745 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 86: @@ -204815,7 +204833,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -204847,9 +204865,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.263 0.263 100.0 +86: Time: 0.023 0.023 99.6 86: (ns/day) (hour/ns) -86: Performance: 5.594 4.290 +86: Performance: 64.236 0.374 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 86: @@ -204881,7 +204899,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -204913,12 +204931,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.6 +86: Time: 0.017 0.017 99.5 86: (ns/day) (hour/ns) -86: Performance: 211.828 0.113 +86: Performance: 88.228 0.272 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (5702 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (4232 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -204940,7 +204958,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -204972,9 +204990,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.055 0.055 99.9 +86: Time: 0.017 0.017 99.4 86: (ns/day) (hour/ns) -86: Performance: 26.700 0.899 +86: Performance: 85.988 0.279 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -204995,7 +205013,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -205027,9 +205045,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 99.0 +86: Time: 0.010 0.010 98.9 86: (ns/day) (hour/ns) -86: Performance: 304.859 0.079 +86: Performance: 141.714 0.169 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -205052,7 +205070,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -205084,9 +205102,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.473 0.473 100.0 +86: Time: 0.011 0.011 99.3 86: (ns/day) (hour/ns) -86: Performance: 3.107 7.724 +86: Performance: 132.857 0.181 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -205110,7 +205128,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -205142,9 +205160,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.036 0.036 99.8 +86: Time: 0.012 0.013 99.2 86: (ns/day) (hour/ns) -86: Performance: 40.458 0.593 +86: Performance: 116.782 0.206 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 86: @@ -205168,7 +205186,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -205200,9 +205218,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.052 0.052 99.9 +86: Time: 0.015 0.015 99.5 86: (ns/day) (hour/ns) -86: Performance: 28.390 0.845 +86: Performance: 99.204 0.242 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 86: @@ -205226,7 +205244,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -205258,12 +205276,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.3 +86: Time: 0.031 0.031 99.6 86: (ns/day) (hour/ns) -86: Performance: 204.800 0.117 +86: Performance: 46.768 0.513 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (2932 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (3836 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -205285,7 +205303,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -205317,9 +205335,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.013 0.013 99.7 +86: Time: 0.018 0.018 99.7 86: (ns/day) (hour/ns) -86: Performance: 112.924 0.213 +86: Performance: 81.473 0.295 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -205340,7 +205358,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -205372,9 +205390,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.4 +86: Time: 0.012 0.012 99.5 86: (ns/day) (hour/ns) -86: Performance: 175.116 0.137 +86: Performance: 118.514 0.203 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -205397,7 +205415,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -205429,9 +205447,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.2 +86: Time: 0.009 0.009 99.2 86: (ns/day) (hour/ns) -86: Performance: 258.512 0.093 +86: Performance: 155.685 0.154 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -205455,7 +205473,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -205487,9 +205505,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.011 0.011 99.7 +86: Time: 0.011 0.011 99.3 86: (ns/day) (hour/ns) -86: Performance: 138.724 0.173 +86: Performance: 132.657 0.181 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 86: @@ -205513,7 +205531,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -205545,9 +205563,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.010 0.010 99.5 +86: Time: 0.011 0.011 99.3 86: (ns/day) (hour/ns) -86: Performance: 141.136 0.170 +86: Performance: 127.967 0.188 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 86: @@ -205571,7 +205589,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -205603,12 +205621,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.2 +86: Time: 0.013 0.013 99.3 86: (ns/day) (hour/ns) -86: Performance: 176.350 0.136 +86: Performance: 111.678 0.215 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1940 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (3641 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -205635,7 +205653,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -205666,9 +205684,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.245 0.246 100.0 +86: Time: 0.014 0.014 99.6 86: (ns/day) (hour/ns) -86: Performance: 5.982 4.012 +86: Performance: 107.897 0.222 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -205694,7 +205712,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -205725,9 +205743,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.010 0.010 99.8 +86: Time: 0.011 0.011 99.4 86: (ns/day) (hour/ns) -86: Performance: 147.185 0.163 +86: Performance: 134.344 0.179 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -205763,7 +205781,7 @@ 86: 86: 86: There were 5 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -205794,9 +205812,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.7 +86: Time: 0.014 0.014 99.6 86: (ns/day) (hour/ns) -86: Performance: 158.713 0.151 +86: Performance: 105.859 0.227 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -205833,7 +205851,7 @@ 86: 86: 86: There were 5 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -205864,9 +205882,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.011 0.011 99.7 +86: Time: 0.014 0.014 99.6 86: (ns/day) (hour/ns) -86: Performance: 128.132 0.187 +86: Performance: 102.200 0.235 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 86: @@ -205903,7 +205921,7 @@ 86: 86: 86: There were 5 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -205934,9 +205952,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.012 99.6 +86: Time: 0.013 0.013 99.0 86: (ns/day) (hour/ns) -86: Performance: 123.325 0.195 +86: Performance: 109.454 0.219 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 86: @@ -205973,7 +205991,7 @@ 86: 86: 86: There were 5 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -206004,12 +206022,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.010 0.010 99.7 +86: Time: 0.017 0.017 99.7 86: (ns/day) (hour/ns) -86: Performance: 151.396 0.159 +86: Performance: 86.818 0.276 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (2348 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (3653 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -206036,7 +206054,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -206067,9 +206085,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 1.108 1.108 100.0 +86: Time: 0.023 0.023 99.7 86: (ns/day) (hour/ns) -86: Performance: 1.325 18.111 +86: Performance: 63.112 0.380 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -206095,7 +206113,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -206126,9 +206144,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.012 99.8 +86: Time: 0.010 0.010 99.4 86: (ns/day) (hour/ns) -86: Performance: 124.298 0.193 +86: Performance: 142.795 0.168 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -206156,7 +206174,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -206187,9 +206205,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.225 0.225 100.0 +86: Time: 0.012 0.012 99.4 86: (ns/day) (hour/ns) -86: Performance: 6.532 3.674 +86: Performance: 126.234 0.190 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -206218,7 +206236,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -206249,9 +206267,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 1.305 1.305 100.0 +86: Time: 0.033 0.033 99.8 86: (ns/day) (hour/ns) -86: Performance: 1.126 21.320 +86: Performance: 44.231 0.543 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 86: @@ -206280,7 +206298,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -206311,9 +206329,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.020 0.020 99.6 +86: Time: 0.017 0.017 99.7 86: (ns/day) (hour/ns) -86: Performance: 71.976 0.333 +86: Performance: 86.149 0.279 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 86: @@ -206342,7 +206360,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -206373,12 +206391,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.011 0.011 99.7 +86: Time: 0.022 0.022 99.7 86: (ns/day) (hour/ns) -86: Performance: 132.563 0.181 +86: Performance: 66.911 0.359 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (5396 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (3449 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -206400,7 +206418,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -206432,9 +206450,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.012 99.5 +86: Time: 0.020 0.020 99.6 86: (ns/day) (hour/ns) -86: Performance: 118.752 0.202 +86: Performance: 72.933 0.329 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -206455,7 +206473,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -206487,9 +206505,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.011 0.011 99.7 +86: Time: 0.011 0.011 99.4 86: (ns/day) (hour/ns) -86: Performance: 136.656 0.176 +86: Performance: 131.010 0.183 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -206520,7 +206538,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -206552,9 +206570,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.012 99.7 +86: Time: 0.010 0.010 99.5 86: (ns/day) (hour/ns) -86: Performance: 123.469 0.194 +86: Performance: 153.819 0.156 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -206586,7 +206604,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -206618,9 +206636,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.6 +86: Time: 0.014 0.014 99.5 86: (ns/day) (hour/ns) -86: Performance: 167.362 0.143 +86: Performance: 106.823 0.225 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 86: @@ -206652,7 +206670,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -206684,9 +206702,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.015 0.015 99.7 +86: Time: 0.014 0.014 99.5 86: (ns/day) (hour/ns) -86: Performance: 97.444 0.246 +86: Performance: 105.101 0.228 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 86: @@ -206718,7 +206736,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -206750,12 +206768,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.5 +86: Time: 0.034 0.034 99.8 86: (ns/day) (hour/ns) -86: Performance: 162.211 0.148 +86: Performance: 43.237 0.555 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1930 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (3111 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -206777,7 +206795,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -206809,9 +206827,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.015 0.015 99.7 +86: Time: 0.021 0.021 99.7 86: (ns/day) (hour/ns) -86: Performance: 98.420 0.244 +86: Performance: 70.616 0.340 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -206832,7 +206850,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -206864,9 +206882,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.011 0.011 99.6 +86: Time: 0.011 0.011 99.4 86: (ns/day) (hour/ns) -86: Performance: 134.743 0.178 +86: Performance: 130.455 0.184 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -206889,7 +206907,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -206921,9 +206939,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.010 0.010 99.6 +86: Time: 0.074 0.074 99.8 86: (ns/day) (hour/ns) -86: Performance: 142.570 0.168 +86: Performance: 19.760 1.215 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -206947,7 +206965,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -206979,9 +206997,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.015 0.015 99.6 +86: Time: 0.018 0.018 99.6 86: (ns/day) (hour/ns) -86: Performance: 98.907 0.243 +86: Performance: 82.598 0.291 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 86: @@ -207005,7 +207023,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -207039,7 +207057,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.019 0.019 99.7 86: (ns/day) (hour/ns) -86: Performance: 78.894 0.304 +86: Performance: 77.132 0.311 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 86: @@ -207063,7 +207081,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -207095,18 +207113,18 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.013 0.013 99.6 +86: Time: 0.012 0.012 99.6 86: (ns/day) (hour/ns) -86: Performance: 110.184 0.218 +86: Performance: 121.174 0.198 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1967 ms) -86: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (37711 ms total) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (3284 ms) +86: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (52238 ms total) 86: 86: [----------] Global test environment tear-down -86: [==========] 13 tests from 1 test suite ran. (37739 ms total) +86: [==========] 13 tests from 1 test suite ran. (52280 ms total) 86: [ PASSED ] 13 tests. -86/92 Test #86: MdrunCoordinationConstraintsTests1Rank .... Passed 37.75 sec +86/92 Test #86: MdrunCoordinationConstraintsTests1Rank .... Passed 52.31 sec test 87 Start 87: MdrunCoordinationConstraintsTests2Ranks @@ -207142,7 +207160,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads @@ -207178,18 +207196,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.5%. -87: The balanceable part of the MD step is 49%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.2%. +87: Average load imbalance: 0.9%. +87: The balanceable part of the MD step is 56%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.5%. 87: 87: -87: NOTE: 43 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.019 0.010 189.4 +87: Time: 0.041 0.020 199.0 87: (ns/day) (hour/ns) -87: Performance: 143.261 0.168 +87: Performance: 71.919 0.334 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -207215,7 +207233,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads @@ -207251,18 +207269,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.9%. -87: The balanceable part of the MD step is 43%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.8%. +87: Average load imbalance: 1.0%. +87: The balanceable part of the MD step is 50%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.5%. 87: 87: -87: NOTE: 45 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.017 0.009 198.8 +87: Time: 0.023 0.011 197.8 87: (ns/day) (hour/ns) -87: Performance: 171.976 0.140 +87: Performance: 128.822 0.186 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -207298,7 +207316,7 @@ 87: 87: 87: There were 5 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads @@ -207333,19 +207351,24 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.3%. -87: The balanceable part of the MD step is 35%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.2%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 20.3%. +87: The balanceable part of the MD step is 48%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 9.8%. 87: +87: NOTE: 9.8 % of the available CPU time was lost due to load imbalance +87: in the domain decomposition. +87: You can consider manually changing the decomposition (option -dd); +87: e.g. by using fewer domains along the box dimension in which there is +87: considerable inhomogeneity in the simulated system. 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 43 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.065 0.033 199.7 +87: Time: 0.025 0.013 198.3 87: (ns/day) (hour/ns) -87: Performance: 45.125 0.532 +87: Performance: 116.956 0.205 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -207382,7 +207405,7 @@ 87: 87: 87: There were 5 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads @@ -207418,18 +207441,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 4.7%. -87: The balanceable part of the MD step is 38%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.8%. +87: Average load imbalance: 3.6%. +87: The balanceable part of the MD step is 33%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.2%. 87: 87: -87: NOTE: 45 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 198.0 +87: Time: 0.028 0.014 198.8 87: (ns/day) (hour/ns) -87: Performance: 203.538 0.118 +87: Performance: 103.850 0.231 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 87: @@ -207466,7 +207489,7 @@ 87: 87: 87: There were 5 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads @@ -207502,18 +207525,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.8%. -87: The balanceable part of the MD step is 35%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.0%. +87: Average load imbalance: 1.3%. +87: The balanceable part of the MD step is 36%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.5%. 87: 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.022 0.011 198.7 +87: Time: 0.052 0.026 199.2 87: (ns/day) (hour/ns) -87: Performance: 132.437 0.181 +87: Performance: 55.970 0.429 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 87: @@ -207550,7 +207573,7 @@ 87: 87: 87: There were 5 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads @@ -207586,21 +207609,21 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.3%. -87: The balanceable part of the MD step is 35%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.1%. +87: Average load imbalance: 5.1%. +87: The balanceable part of the MD step is 39%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 2.0%. 87: 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.019 0.009 198.9 +87: Time: 0.046 0.023 199.1 87: (ns/day) (hour/ns) -87: Performance: 157.429 0.152 +87: Performance: 62.960 0.381 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1883 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (3479 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -207627,7 +207650,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads @@ -207663,18 +207686,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.8%. -87: The balanceable part of the MD step is 53%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.0%. +87: Average load imbalance: 0.6%. +87: The balanceable part of the MD step is 54%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.4%. 87: 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.021 0.010 198.4 +87: Time: 0.046 0.023 199.0 87: (ns/day) (hour/ns) -87: Performance: 141.067 0.170 +87: Performance: 63.348 0.379 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -207700,7 +207723,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads @@ -207736,18 +207759,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.3%. -87: The balanceable part of the MD step is 47%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.6%. +87: Average load imbalance: 2.5%. +87: The balanceable part of the MD step is 48%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.2%. 87: 87: -87: NOTE: 45 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.016 0.008 198.0 +87: Time: 0.053 0.027 199.1 87: (ns/day) (hour/ns) -87: Performance: 187.363 0.128 +87: Performance: 55.208 0.435 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -207775,7 +207798,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads @@ -207811,18 +207834,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.9%. -87: The balanceable part of the MD step is 41%, load imbalance is computed from this. +87: Average load imbalance: 2.8%. +87: The balanceable part of the MD step is 44%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 1.2%. 87: 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.011 0.005 197.8 +87: Time: 0.092 0.046 199.5 87: (ns/day) (hour/ns) -87: Performance: 268.588 0.089 +87: Performance: 32.009 0.750 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -207851,7 +207874,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads @@ -207887,18 +207910,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.5%. -87: The balanceable part of the MD step is 39%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.0%. +87: Average load imbalance: 1.6%. +87: The balanceable part of the MD step is 40%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.6%. 87: 87: -87: NOTE: 50 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.303 0.152 199.9 +87: Time: 0.069 0.035 199.4 87: (ns/day) (hour/ns) -87: Performance: 9.674 2.481 +87: Performance: 42.452 0.565 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 87: @@ -207927,7 +207950,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads @@ -207963,18 +207986,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.0%. -87: The balanceable part of the MD step is 37%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.8%. +87: Average load imbalance: 3.3%. +87: The balanceable part of the MD step is 44%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.5%. 87: 87: -87: NOTE: 50 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.494 0.247 199.9 +87: Time: 0.037 0.018 198.6 87: (ns/day) (hour/ns) -87: Performance: 5.946 4.036 +87: Performance: 79.885 0.300 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 87: @@ -208003,7 +208026,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads @@ -208039,21 +208062,21 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.1%. -87: The balanceable part of the MD step is 37%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.8%. +87: Average load imbalance: 3.8%. +87: The balanceable part of the MD step is 43%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.6%. 87: 87: -87: NOTE: 50 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 3.818 1.909 200.0 +87: Time: 0.027 0.014 198.1 87: (ns/day) (hour/ns) -87: Performance: 0.769 31.195 +87: Performance: 106.854 0.225 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (4718 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (3623 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -208080,7 +208103,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads @@ -208116,18 +208139,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.5%. -87: The balanceable part of the MD step is 50%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.2%. +87: Average load imbalance: 0.7%. +87: The balanceable part of the MD step is 55%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.4%. 87: 87: -87: NOTE: 45 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.019 0.010 198.2 +87: Time: 0.037 0.019 198.7 87: (ns/day) (hour/ns) -87: Performance: 153.174 0.157 +87: Performance: 78.429 0.306 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -208153,7 +208176,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads @@ -208189,18 +208212,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.2%. -87: The balanceable part of the MD step is 44%, load imbalance is computed from this. +87: Average load imbalance: 1.0%. +87: The balanceable part of the MD step is 50%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.5%. 87: 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.013 0.006 197.4 +87: Time: 0.020 0.010 197.8 87: (ns/day) (hour/ns) -87: Performance: 227.215 0.106 +87: Performance: 144.427 0.166 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -208228,7 +208251,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads @@ -208264,18 +208287,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.1%. -87: The balanceable part of the MD step is 39%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.4%. +87: Average load imbalance: 1.3%. +87: The balanceable part of the MD step is 46%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.6%. 87: 87: 87: NOTE: 50 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.342 0.171 199.9 +87: Time: 0.776 0.388 199.9 87: (ns/day) (hour/ns) -87: Performance: 8.597 2.792 +87: Performance: 3.786 6.338 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -208304,7 +208327,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads @@ -208340,18 +208363,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.1%. -87: The balanceable part of the MD step is 39%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.8%. +87: Average load imbalance: 0.8%. +87: The balanceable part of the MD step is 44%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.4%. 87: 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 50 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.016 0.008 197.9 +87: Time: 1.841 0.920 200.0 87: (ns/day) (hour/ns) -87: Performance: 184.739 0.130 +87: Performance: 1.596 15.040 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 87: @@ -208380,7 +208403,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads @@ -208416,18 +208439,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.1%. -87: The balanceable part of the MD step is 39%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.2%. +87: Average load imbalance: 1.5%. +87: The balanceable part of the MD step is 45%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.7%. 87: 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 50 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.018 0.009 198.1 +87: Time: 2.347 1.174 200.0 87: (ns/day) (hour/ns) -87: Performance: 166.029 0.145 +87: Performance: 1.251 19.177 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 87: @@ -208456,7 +208479,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads @@ -208491,22 +208514,22 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.4%. -87: The balanceable part of the MD step is 38%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.9%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 5.1%. +87: The balanceable part of the MD step is 43%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 2.2%. 87: 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 50 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.015 0.008 197.6 +87: Time: 1.501 0.750 200.0 87: (ns/day) (hour/ns) -87: Performance: 195.299 0.123 +87: Performance: 1.957 12.262 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1970 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (7286 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -208528,7 +208551,7 @@ 87: 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: @@ -208563,9 +208586,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.021 0.010 198.5 +87: Time: 0.903 0.452 200.0 87: (ns/day) (hour/ns) -87: Performance: 141.439 0.170 +87: Performance: 3.253 7.378 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -208586,7 +208609,7 @@ 87: 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: @@ -208621,9 +208644,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 197.6 +87: Time: 0.017 0.009 197.7 87: (ns/day) (hour/ns) -87: Performance: 211.970 0.113 +87: Performance: 171.097 0.140 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -208654,7 +208677,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: @@ -208689,9 +208712,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.042 0.021 199.5 +87: Time: 0.485 0.243 199.9 87: (ns/day) (hour/ns) -87: Performance: 70.573 0.340 +87: Performance: 6.053 3.965 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -208723,7 +208746,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: @@ -208758,9 +208781,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.027 0.014 198.8 +87: Time: 1.864 0.932 200.0 87: (ns/day) (hour/ns) -87: Performance: 107.339 0.224 +87: Performance: 1.576 15.231 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 87: @@ -208792,7 +208815,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: @@ -208827,9 +208850,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.018 0.009 198.4 +87: Time: 1.796 0.898 200.0 87: (ns/day) (hour/ns) -87: Performance: 157.665 0.152 +87: Performance: 1.636 14.674 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 87: @@ -208861,7 +208884,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: @@ -208896,12 +208919,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.029 0.015 199.1 +87: Time: 1.425 0.713 200.0 87: (ns/day) (hour/ns) -87: Performance: 101.136 0.237 +87: Performance: 2.061 11.646 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (2048 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (7049 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -208923,7 +208946,7 @@ 87: 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: @@ -208958,9 +208981,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.024 0.012 198.7 +87: Time: 0.987 0.494 200.0 87: (ns/day) (hour/ns) -87: Performance: 122.442 0.196 +87: Performance: 2.975 8.067 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -208981,7 +209004,7 @@ 87: 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: @@ -209016,9 +209039,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.020 0.010 198.9 +87: Time: 0.964 0.482 200.0 87: (ns/day) (hour/ns) -87: Performance: 145.378 0.165 +87: Performance: 3.047 7.878 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -209041,7 +209064,7 @@ 87: 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: @@ -209076,9 +209099,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.017 0.009 198.8 +87: Time: 1.096 0.548 200.0 87: (ns/day) (hour/ns) -87: Performance: 168.594 0.142 +87: Performance: 2.681 8.952 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -209102,7 +209125,7 @@ 87: 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: @@ -209137,9 +209160,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.020 0.010 198.9 +87: Time: 0.022 0.011 197.7 87: (ns/day) (hour/ns) -87: Performance: 144.909 0.166 +87: Performance: 134.203 0.179 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 87: @@ -209163,7 +209186,7 @@ 87: 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: @@ -209198,9 +209221,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.018 0.009 198.4 +87: Time: 0.026 0.013 198.2 87: (ns/day) (hour/ns) -87: Performance: 158.278 0.152 +87: Performance: 113.399 0.212 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 87: @@ -209224,7 +209247,7 @@ 87: 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: @@ -209259,12 +209282,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.017 0.008 198.1 +87: Time: 0.021 0.011 197.8 87: (ns/day) (hour/ns) -87: Performance: 173.972 0.138 +87: Performance: 138.125 0.174 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1841 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (5307 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -209286,7 +209309,7 @@ 87: 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: @@ -209321,9 +209344,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.025 0.013 198.7 +87: Time: 0.035 0.018 198.0 87: (ns/day) (hour/ns) -87: Performance: 116.385 0.206 +87: Performance: 82.844 0.290 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -209344,7 +209367,7 @@ 87: 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: @@ -209379,9 +209402,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.016 0.008 198.8 +87: Time: 0.036 0.018 198.7 87: (ns/day) (hour/ns) -87: Performance: 178.814 0.134 +87: Performance: 81.855 0.293 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -209404,7 +209427,7 @@ 87: 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: @@ -209439,9 +209462,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.019 0.009 198.9 +87: Time: 0.015 0.008 197.6 87: (ns/day) (hour/ns) -87: Performance: 157.838 0.152 +87: Performance: 188.196 0.128 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -209465,7 +209488,7 @@ 87: 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: @@ -209500,9 +209523,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.027 0.014 198.9 +87: Time: 0.024 0.012 198.2 87: (ns/day) (hour/ns) -87: Performance: 107.152 0.224 +87: Performance: 120.507 0.199 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 87: @@ -209526,7 +209549,7 @@ 87: 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: @@ -209561,9 +209584,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.060 0.030 199.4 +87: Time: 0.022 0.011 198.3 87: (ns/day) (hour/ns) -87: Performance: 48.757 0.492 +87: Performance: 133.805 0.179 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 87: @@ -209587,7 +209610,7 @@ 87: 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: @@ -209622,12 +209645,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.019 0.009 198.1 +87: Time: 0.729 0.365 199.9 87: (ns/day) (hour/ns) -87: Performance: 155.153 0.155 +87: Performance: 4.027 5.960 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1891 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (4000 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -209649,7 +209672,7 @@ 87: 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: @@ -209684,9 +209707,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.023 0.012 199.1 +87: Time: 0.031 0.016 198.8 87: (ns/day) (hour/ns) -87: Performance: 124.912 0.192 +87: Performance: 93.974 0.255 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -209707,7 +209730,7 @@ 87: 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: @@ -209742,9 +209765,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.017 0.009 198.4 +87: Time: 0.022 0.011 198.1 87: (ns/day) (hour/ns) -87: Performance: 170.590 0.141 +87: Performance: 135.206 0.178 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -209775,7 +209798,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: @@ -209810,9 +209833,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.012 0.006 198.4 +87: Time: 0.020 0.010 196.2 87: (ns/day) (hour/ns) -87: Performance: 238.243 0.101 +87: Performance: 141.034 0.170 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -209844,7 +209867,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: @@ -209879,9 +209902,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.018 0.009 198.3 +87: Time: 0.031 0.015 198.8 87: (ns/day) (hour/ns) -87: Performance: 157.655 0.152 +87: Performance: 95.641 0.251 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 87: @@ -209913,7 +209936,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: @@ -209948,9 +209971,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.018 0.009 197.6 +87: Time: 0.525 0.263 199.9 87: (ns/day) (hour/ns) -87: Performance: 159.254 0.151 +87: Performance: 5.594 4.291 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 87: @@ -209982,7 +210005,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: @@ -210017,12 +210040,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.029 0.014 198.8 +87: Time: 0.023 0.012 198.2 87: (ns/day) (hour/ns) -87: Performance: 101.345 0.237 +87: Performance: 127.356 0.188 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1908 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (4157 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -210044,7 +210067,7 @@ 87: 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: @@ -210079,9 +210102,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.027 0.014 198.8 +87: Time: 0.059 0.029 199.1 87: (ns/day) (hour/ns) -87: Performance: 108.551 0.221 +87: Performance: 49.926 0.481 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -210102,7 +210125,7 @@ 87: 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: @@ -210137,9 +210160,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 198.0 +87: Time: 4.247 2.169 195.8 87: (ns/day) (hour/ns) -87: Performance: 201.498 0.119 +87: Performance: 0.677 35.436 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -210162,7 +210185,7 @@ 87: 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: @@ -210197,9 +210220,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.017 0.009 198.4 +87: Time: 0.039 0.020 199.0 87: (ns/day) (hour/ns) -87: Performance: 167.307 0.143 +87: Performance: 74.122 0.324 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -210223,7 +210246,7 @@ 87: 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: @@ -210258,9 +210281,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.017 0.008 197.8 +87: Time: 0.026 0.013 198.4 87: (ns/day) (hour/ns) -87: Performance: 175.738 0.137 +87: Performance: 110.847 0.217 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 87: @@ -210284,7 +210307,7 @@ 87: 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: @@ -210319,9 +210342,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.034 0.017 199.1 +87: Time: 0.027 0.014 198.0 87: (ns/day) (hour/ns) -87: Performance: 85.642 0.280 +87: Performance: 107.669 0.223 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 87: @@ -210345,7 +210368,7 @@ 87: 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: @@ -210380,12 +210403,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.018 0.009 198.4 +87: Time: 0.104 0.053 197.8 87: (ns/day) (hour/ns) -87: Performance: 166.009 0.145 +87: Performance: 27.975 0.858 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1903 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (7042 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -210407,7 +210430,7 @@ 87: 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: @@ -210442,9 +210465,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.020 0.010 198.5 +87: Time: 0.044 0.022 198.7 87: (ns/day) (hour/ns) -87: Performance: 146.374 0.164 +87: Performance: 65.773 0.365 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -210465,7 +210488,7 @@ 87: 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: @@ -210500,9 +210523,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.012 0.006 197.7 +87: Time: 1.428 0.714 200.0 87: (ns/day) (hour/ns) -87: Performance: 244.706 0.098 +87: Performance: 2.057 11.666 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -210525,7 +210548,7 @@ 87: 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: @@ -210560,9 +210583,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.035 0.017 199.2 +87: Time: 2.307 1.154 200.0 87: (ns/day) (hour/ns) -87: Performance: 84.062 0.286 +87: Performance: 1.273 18.852 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -210586,7 +210609,7 @@ 87: 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: @@ -210621,9 +210644,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.017 0.009 198.4 +87: Time: 1.880 0.940 200.0 87: (ns/day) (hour/ns) -87: Performance: 168.035 0.143 +87: Performance: 1.562 15.362 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 87: @@ -210647,7 +210670,7 @@ 87: 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: @@ -210682,9 +210705,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.023 0.012 198.9 +87: Time: 2.279 1.139 200.0 87: (ns/day) (hour/ns) -87: Performance: 124.573 0.193 +87: Performance: 1.289 18.619 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 87: @@ -210708,7 +210731,7 @@ 87: 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: @@ -210743,12 +210766,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.033 0.017 199.4 +87: Time: 0.026 0.013 196.7 87: (ns/day) (hour/ns) -87: Performance: 87.817 0.273 +87: Performance: 112.401 0.214 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1920 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (9112 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -210775,7 +210798,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads @@ -210811,15 +210834,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.0%. -87: The balanceable part of the MD step is 55%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.6%. +87: Average load imbalance: 0.6%. +87: The balanceable part of the MD step is 58%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.4%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.033 0.017 198.5 +87: Time: 0.034 0.017 196.6 87: (ns/day) (hour/ns) -87: Performance: 87.457 0.274 +87: Performance: 84.890 0.283 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -210845,7 +210868,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads @@ -210881,15 +210904,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.2%. -87: The balanceable part of the MD step is 55%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.1%. +87: Average load imbalance: 3.5%. +87: The balanceable part of the MD step is 57%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 2.0%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.022 0.011 190.6 +87: Time: 0.027 0.013 196.9 87: (ns/day) (hour/ns) -87: Performance: 128.689 0.186 +87: Performance: 109.137 0.220 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -210925,7 +210948,7 @@ 87: 87: 87: There were 5 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads @@ -210961,15 +210984,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.2%. -87: The balanceable part of the MD step is 49%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.6%. +87: Average load imbalance: 3.2%. +87: The balanceable part of the MD step is 46%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.5%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.024 0.012 197.8 +87: Time: 0.021 0.011 196.8 87: (ns/day) (hour/ns) -87: Performance: 122.470 0.196 +87: Performance: 138.079 0.174 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -211006,7 +211029,7 @@ 87: 87: 87: There were 5 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads @@ -211042,15 +211065,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.6%. -87: The balanceable part of the MD step is 45%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.2%. +87: Average load imbalance: 3.0%. +87: The balanceable part of the MD step is 14%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.4%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.041 0.020 198.8 +87: Time: 0.051 0.026 198.7 87: (ns/day) (hour/ns) -87: Performance: 71.952 0.334 +87: Performance: 57.268 0.419 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 87: @@ -211087,7 +211110,7 @@ 87: 87: 87: There were 5 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads @@ -211123,15 +211146,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.2%. -87: The balanceable part of the MD step is 48%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.0%. +87: Average load imbalance: 3.5%. +87: The balanceable part of the MD step is 39%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.4%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.026 0.013 198.0 +87: Time: 0.035 0.018 198.0 87: (ns/day) (hour/ns) -87: Performance: 113.275 0.212 +87: Performance: 82.372 0.291 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 87: @@ -211168,7 +211191,7 @@ 87: 87: 87: There were 5 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads @@ -211204,18 +211227,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.9%. -87: The balanceable part of the MD step is 7%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.3%. +87: Average load imbalance: 1.1%. +87: The balanceable part of the MD step is 49%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.5%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.037 0.019 198.4 +87: Time: 0.095 0.048 198.1 87: (ns/day) (hour/ns) -87: Performance: 78.454 0.306 +87: Performance: 30.607 0.784 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1925 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (3572 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -211242,7 +211265,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads @@ -211278,15 +211301,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.1%. -87: The balanceable part of the MD step is 38%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.4%. +87: Average load imbalance: 0.4%. +87: The balanceable part of the MD step is 58%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.2%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.073 0.037 199.3 +87: Time: 0.049 0.025 198.5 87: (ns/day) (hour/ns) -87: Performance: 40.088 0.599 +87: Performance: 59.557 0.403 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -211312,7 +211335,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads @@ -211348,15 +211371,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.3%. +87: Average load imbalance: 3.3%. 87: The balanceable part of the MD step is 56%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.7%. +87: Part of the total run time spent waiting due to load imbalance: 1.8%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.021 0.011 197.6 +87: Time: 0.092 0.047 197.1 87: (ns/day) (hour/ns) -87: Performance: 138.854 0.173 +87: Performance: 31.421 0.764 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -211384,7 +211407,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads @@ -211420,15 +211443,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.0%. +87: Average load imbalance: 1.7%. 87: The balanceable part of the MD step is 52%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.0%. +87: Part of the total run time spent waiting due to load imbalance: 0.9%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.023 0.012 197.4 +87: Time: 0.083 0.042 199.0 87: (ns/day) (hour/ns) -87: Performance: 127.485 0.188 +87: Performance: 35.346 0.679 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -211457,7 +211480,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads @@ -211492,16 +211515,16 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.0%. -87: The balanceable part of the MD step is 51%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.5%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 3.9%. +87: The balanceable part of the MD step is 52%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 2.0%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.018 0.009 197.1 +87: Time: 0.036 0.018 197.9 87: (ns/day) (hour/ns) -87: Performance: 160.956 0.149 +87: Performance: 80.357 0.299 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 87: @@ -211530,7 +211553,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads @@ -211565,16 +211588,16 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.6%. -87: The balanceable part of the MD step is 25%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.4%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 5.6%. +87: The balanceable part of the MD step is 49%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 2.7%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.028 0.014 198.3 +87: Time: 0.050 0.025 198.6 87: (ns/day) (hour/ns) -87: Performance: 105.359 0.228 +87: Performance: 58.823 0.408 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 87: @@ -211603,7 +211626,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI threads @@ -211639,18 +211662,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.5%. +87: Average load imbalance: 3.5%. 87: The balanceable part of the MD step is 51%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.8%. +87: Part of the total run time spent waiting due to load imbalance: 1.8%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.020 0.010 197.6 +87: Time: 0.034 0.017 197.7 87: (ns/day) (hour/ns) -87: Performance: 147.662 0.163 +87: Performance: 84.476 0.284 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1932 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (4441 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -211672,7 +211695,7 @@ 87: 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: @@ -211707,9 +211730,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.033 0.017 198.5 +87: Time: 0.044 0.022 198.1 87: (ns/day) (hour/ns) -87: Performance: 87.386 0.275 +87: Performance: 66.316 0.362 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -211730,7 +211753,7 @@ 87: 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: @@ -211765,9 +211788,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.019 0.010 197.4 +87: Time: 0.023 0.012 195.8 87: (ns/day) (hour/ns) -87: Performance: 150.548 0.159 +87: Performance: 124.256 0.193 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -211798,7 +211821,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: @@ -211833,9 +211856,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.015 0.008 196.6 +87: Time: 0.033 0.017 197.2 87: (ns/day) (hour/ns) -87: Performance: 189.353 0.127 +87: Performance: 87.084 0.276 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -211867,7 +211890,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: @@ -211902,9 +211925,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.022 0.011 197.6 +87: Time: 0.042 0.022 194.6 87: (ns/day) (hour/ns) -87: Performance: 129.863 0.185 +87: Performance: 67.555 0.355 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 87: @@ -211936,7 +211959,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: @@ -211971,9 +211994,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.023 0.012 197.7 +87: Time: 0.039 0.020 197.7 87: (ns/day) (hour/ns) -87: Performance: 124.918 0.192 +87: Performance: 74.635 0.322 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 87: @@ -212005,7 +212028,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: @@ -212040,12 +212063,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.027 0.014 198.0 +87: Time: 0.040 0.020 197.4 87: (ns/day) (hour/ns) -87: Performance: 108.194 0.222 +87: Performance: 72.550 0.331 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1862 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (3873 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -212067,7 +212090,7 @@ 87: 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: @@ -212102,9 +212125,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.028 0.014 198.2 +87: Time: 1.719 0.860 199.9 87: (ns/day) (hour/ns) -87: Performance: 103.300 0.232 +87: Performance: 1.708 14.051 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -212125,7 +212148,7 @@ 87: 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: @@ -212160,9 +212183,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.048 0.024 198.8 +87: Time: 1.477 0.739 199.9 87: (ns/day) (hour/ns) -87: Performance: 60.328 0.398 +87: Performance: 1.988 12.074 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -212185,7 +212208,7 @@ 87: 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: @@ -212220,9 +212243,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.019 0.010 197.0 +87: Time: 1.137 0.573 198.6 87: (ns/day) (hour/ns) -87: Performance: 151.827 0.158 +87: Performance: 2.565 9.356 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -212246,7 +212269,7 @@ 87: 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: @@ -212281,9 +212304,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.076 0.038 199.2 +87: Time: 5.674 2.837 200.0 87: (ns/day) (hour/ns) -87: Performance: 38.347 0.626 +87: Performance: 0.518 46.357 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 87: @@ -212307,7 +212330,7 @@ 87: 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: @@ -212342,9 +212365,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.021 0.011 197.1 +87: Time: 1.692 0.846 200.0 87: (ns/day) (hour/ns) -87: Performance: 136.047 0.176 +87: Performance: 1.736 13.826 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 87: @@ -212368,7 +212391,7 @@ 87: 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 87: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 87: @@ -212403,18 +212426,18 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.022 0.011 198.2 +87: Time: 0.031 0.016 197.2 87: (ns/day) (hour/ns) -87: Performance: 134.385 0.179 +87: Performance: 92.169 0.260 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1939 ms) -87: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (27747 ms total) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (9791 ms) +87: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (72738 ms total) 87: 87: [----------] Global test environment tear-down -87: [==========] 13 tests from 1 test suite ran. (27769 ms total) +87: [==========] 13 tests from 1 test suite ran. (72799 ms total) 87: [ PASSED ] 13 tests. -87/92 Test #87: MdrunCoordinationConstraintsTests2Ranks ... Passed 27.78 sec +87/92 Test #87: MdrunCoordinationConstraintsTests2Ranks ... Passed 72.82 sec test 88 Start 88: MdrunFEPTests @@ -212441,7 +212464,7 @@ 88: 88: 88: There were 2 NOTEs -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsembleTest_ContinuationPreservesExpandedEnsembleState.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 88: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 88: @@ -212482,10 +212505,10 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.037 0.018 199.6 +88: Time: 0.045 0.023 199.3 88: (ns/day) (hour/ns) -88: Performance: 79.797 0.301 -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Performance: 65.051 0.369 +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsembleTest_ContinuationPreservesExpandedEnsembleState.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 88: Overriding nsteps with value passed on the command line: 8 steps, 0.008 ps 88: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 @@ -212505,10 +212528,10 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.031 0.015 198.9 +88: Time: 0.071 0.036 199.2 88: (ns/day) (hour/ns) -88: Performance: 50.636 0.474 -88: [ OK ] ExpandedEnsembleTest.ContinuationPreservesExpandedEnsembleState (72 ms) +88: Performance: 21.903 1.096 +88: [ OK ] ExpandedEnsembleTest.ContinuationPreservesExpandedEnsembleState (120 ms) 88: [ RUN ] ExpandedEnsembleTest.WeightEquilibrationReported 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsembleTest_WeightEquilibrationReported_input.mdp]: @@ -212526,7 +212549,7 @@ 88: 88: 88: There were 2 NOTEs -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsembleTest_WeightEquilibrationReported.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 88: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 88: @@ -212567,11 +212590,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.026 0.013 199.6 +88: Time: 0.057 0.029 199.4 88: (ns/day) (hour/ns) -88: Performance: 13.492 1.779 -88: [ OK ] ExpandedEnsembleTest.WeightEquilibrationReported (37 ms) -88: [----------] 2 tests from ExpandedEnsembleTest (109 ms total) +88: Performance: 6.057 3.962 +88: [ OK ] ExpandedEnsembleTest.WeightEquilibrationReported (59 ms) +88: [----------] 2 tests from ExpandedEnsembleTest (179 ms total) 88: 88: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_d @@ -212605,7 +212628,7 @@ 88: There were 3 NOTEs 88: 88: There was 1 WARNING -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_d_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 88: Changing nstlist from 10 to 100, rlist from 1 to 1 88: @@ -212619,7 +212642,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -537264130 +88: Setting the LD random seed to -70809 88: 88: Generated 153 of the 153 non-bonded parameter combinations 88: @@ -212660,13 +212683,13 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.086 0.043 199.7 +88: Time: 0.186 0.093 199.7 88: (ns/day) (hour/ns) -88: Performance: 42.322 0.567 +88: Performance: 19.523 1.229 88: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 trr version: GMX_trn_file (double precision) 88: -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_d (269 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_d (392 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_d 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_vdw/grompp.mdp, line 148]: @@ -212698,7 +212721,7 @@ 88: There were 3 NOTEs 88: 88: There was 1 WARNING -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_vdw_d_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 88: Changing nstlist from 10 to 100, rlist from 1 to 1 88: @@ -212712,7 +212735,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -546640129 +88: Setting the LD random seed to -170459137 88: 88: Generated 153 of the 153 non-bonded parameter combinations 88: @@ -212753,12 +212776,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.081 0.041 199.7 +88: Time: 0.173 0.086 199.7 88: (ns/day) (hour/ns) -88: Performance: 44.672 0.537 +88: Performance: 20.986 1.144 88: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_vdw_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_d (130 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_d (259 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_d 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether/grompp.mdp, line 147]: @@ -212798,7 +212821,7 @@ 88: There were 4 NOTEs 88: 88: There was 1 WARNING -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_d_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 88: Changing nstlist from 10 to 100, rlist from 1 to 1 88: @@ -212812,7 +212835,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -67293315 +88: Setting the LD random seed to -1090558081 88: 88: Generated 153 of the 153 non-bonded parameter combinations 88: @@ -212853,12 +212876,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.066 0.033 199.7 +88: Time: 0.132 0.066 199.7 88: (ns/day) (hour/ns) -88: Performance: 54.916 0.437 +88: Performance: 27.444 0.875 88: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_d (121 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_d (237 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_d 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-net-charge/grompp.mdp, line 147]: @@ -212897,7 +212920,7 @@ 88: neutralize your system with counter ions, possibly in combination with a 88: physiological salt concentration. 88: -88: Setting the LD random seed to -644120594 +88: Setting the LD random seed to -269031583 88: 88: Generated 171 of the 171 non-bonded parameter combinations 88: @@ -212943,7 +212966,7 @@ 88: There were 5 NOTEs 88: 88: There were 2 WARNINGs -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_net_charge_d_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 88: Changing nstlist from 10 to 50, rlist from 1.008 to 1.12 88: @@ -212984,12 +213007,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.069 0.034 199.6 +88: Time: 0.143 0.072 199.7 88: (ns/day) (hour/ns) -88: Performance: 52.597 0.456 +88: Performance: 25.262 0.950 88: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_net_charge_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_d (206 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_d (272 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_d 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-decouple-counter-charge/grompp.mdp, line 147]: @@ -213028,7 +213051,7 @@ 88: neutralize your system with counter ions, possibly in combination with a 88: physiological salt concentration. 88: -88: Setting the LD random seed to -557569 +88: Setting the LD random seed to 1270865791 88: 88: Generated 190 of the 190 non-bonded parameter combinations 88: @@ -213078,7 +213101,7 @@ 88: There were 5 NOTEs 88: 88: There were 2 WARNINGs -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_decouple_counter_charge_d_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 88: Changing nstlist from 10 to 50, rlist from 1.008 to 1.121 88: @@ -213119,12 +213142,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.067 0.034 199.7 +88: Time: 0.125 0.063 199.7 88: (ns/day) (hour/ns) -88: Performance: 53.758 0.446 +88: Performance: 28.909 0.830 88: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_decouple_counter_charge_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_d (52 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_d (95 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_d 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/expanded/grompp.mdp, line 171]: @@ -213161,7 +213184,7 @@ 88: There were 4 NOTEs 88: 88: There was 1 WARNING -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_expanded_d_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 88: Changing nstlist from 10 to 100, rlist from 1 to 1 88: @@ -213175,7 +213198,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 100 steps, 0.1 ps. -88: Setting the LD random seed to 2013198303 +88: Setting the LD random seed to 2003762779 88: 88: Generated 153 of the 153 non-bonded parameter combinations 88: @@ -213216,11 +213239,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.329 0.164 199.9 +88: Time: 0.709 0.354 199.9 88: (ns/day) (hour/ns) -88: Performance: 53.105 0.452 +88: Performance: 24.618 0.975 88: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_expanded_d_energy.edr as double precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_d (256 ms) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_d (535 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_d 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/relative/grompp.mdp]: @@ -213307,7 +213330,7 @@ 88: There were 2 NOTEs 88: 88: There were 11 WARNINGs -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_d_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 88: Changing nstlist from 10 to 100, rlist from 1 to 1 88: @@ -213321,7 +213344,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -5388417 +88: Setting the LD random seed to -674472370 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -213360,12 +213383,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.134 0.067 199.8 +88: Time: 0.239 0.120 199.8 88: (ns/day) (hour/ns) -88: Performance: 27.136 0.884 +88: Performance: 15.173 1.582 88: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_d (156 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_d (295 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_d 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/relative-position-restraints/grompp.mdp]: @@ -213458,7 +213481,7 @@ 88: There were 3 NOTEs 88: 88: There were 11 WARNINGs -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_position_restraints_d_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 88: Changing nstlist from 10 to 100, rlist from 1 to 1 88: @@ -213472,7 +213495,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -1220886543 +88: Setting the LD random seed to 1191894877 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -213511,12 +213534,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.138 0.069 199.7 +88: Time: 0.221 0.111 199.8 88: (ns/day) (hour/ns) -88: Performance: 26.229 0.915 +88: Performance: 16.410 1.462 88: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_position_restraints_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_d (161 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_d (282 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_d 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/restraints/grompp.mdp]: @@ -213543,7 +213566,7 @@ 88: There were 2 NOTEs 88: 88: There was 1 WARNING -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_restraints_d_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 88: Changing nstlist from 10 to 100, rlist from 1 to 1 88: @@ -213557,7 +213580,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -1216389515 +88: Setting the LD random seed to -1042809889 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -213596,12 +213619,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.051 0.026 199.4 +88: Time: 0.085 0.043 199.4 88: (ns/day) (hour/ns) -88: Performance: 70.441 0.341 +88: Performance: 42.563 0.564 88: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_restraints_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_d (114 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_d (211 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_d 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/simtemp/grompp.mdp]: @@ -213622,7 +213645,7 @@ 88: There was 1 NOTE 88: 88: There was 1 WARNING -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_simtemp_d_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 88: Changing nstlist from 10 to 100, rlist from 1 to 1 88: @@ -213640,12 +213663,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.023 0.012 198.8 +88: Time: 0.049 0.024 199.0 88: (ns/day) (hour/ns) -88: Performance: 153.554 0.156 +88: Performance: 74.335 0.323 88: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_simtemp_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: Setting the LD random seed to -537165829 +88: Setting the LD random seed to -16781381 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -213680,7 +213703,7 @@ 88: Estimate for the relative computational load of the PME mesh part: 0.86 88: 88: This run will generate roughly 0 Mb of data -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_d (100 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_d (192 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_d 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/transformAtoB/grompp.mdp]: @@ -213715,7 +213738,7 @@ 88: There were 3 NOTEs 88: 88: There was 1 WARNING -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_transformAtoB_d_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 88: Changing nstlist from 10 to 100, rlist from 1 to 1 88: @@ -213729,7 +213752,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -235413554 +88: Setting the LD random seed to -270975425 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -213768,12 +213791,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.095 0.048 199.7 +88: Time: 0.155 0.077 199.7 88: (ns/day) (hour/ns) -88: Performance: 38.009 0.631 +88: Performance: 23.425 1.025 88: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_transformAtoB_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_d (137 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_d (249 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_d 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/vdwalone/grompp.mdp]: @@ -213808,7 +213831,7 @@ 88: There were 3 NOTEs 88: 88: There was 1 WARNING -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_vdwalone_d_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 88: Changing nstlist from 10 to 100, rlist from 1 to 1 88: @@ -213822,7 +213845,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -54592034 +88: Setting the LD random seed to -51904526 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -213861,18 +213884,18 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.054 0.027 199.6 +88: Time: 0.101 0.051 199.5 88: (ns/day) (hour/ns) -88: Performance: 66.465 0.361 +88: Performance: 35.702 0.672 88: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_vdwalone_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_d (115 ms) -88: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (1826 ms total) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_d (220 ms) +88: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (3252 ms total) 88: 88: [----------] Global test environment tear-down -88: [==========] 14 tests from 2 test suites ran. (2004 ms total) +88: [==========] 14 tests from 2 test suites ran. (3601 ms total) 88: [ PASSED ] 14 tests. -88/92 Test #88: MdrunFEPTests ............................. Passed 2.02 sec +88/92 Test #88: MdrunFEPTests ............................. Passed 3.62 sec test 89 Start 89: MdrunPullTests @@ -213898,7 +213921,7 @@ 89: 2 3 5 0.575 nm 0.600 nm 89: 89: There was 1 NOTE -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 1 MPI thread @@ -213932,11 +213955,11 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.057 0.029 199.7 +89: Time: 0.076 0.038 199.6 89: (ns/day) (hour/ns) -89: Performance: 63.019 0.381 +89: Performance: 47.692 0.503 89: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_0.edr as double precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (330 ms) +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (598 ms) 89: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/1 89: Generating 1-4 interactions: fudge = 0.5 89: Pull group 1 'r_1' has 3 atoms @@ -213953,7 +213976,7 @@ 89: 2 3 5 0.301 nm 0.400 nm 89: 89: There was 1 NOTE -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 1 MPI thread @@ -213987,11 +214010,11 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.315 0.158 199.9 +89: Time: 0.097 0.048 199.6 89: (ns/day) (hour/ns) -89: Performance: 11.499 2.087 +89: Performance: 37.483 0.640 89: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_1.edr as double precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (443 ms) +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (666 ms) 89: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/2 89: Generating 1-4 interactions: fudge = 0.5 89: Pull group 1 'r_1' has 3 atoms @@ -214011,7 +214034,7 @@ 89: 3 3 8 0.331 nm 0.400 nm 89: 89: There was 1 NOTE -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 1 MPI thread @@ -214045,11 +214068,11 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.058 0.029 199.7 +89: Time: 0.082 0.041 199.5 89: (ns/day) (hour/ns) -89: Performance: 62.457 0.384 +89: Performance: 44.313 0.542 89: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_2.edr as double precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (319 ms) +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (751 ms) 89: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/3 89: Generating 1-4 interactions: fudge = 0.5 89: Pull group 1 'r_1' has 3 atoms @@ -214068,7 +214091,7 @@ 89: 2 3 5 0.050 nm 0.000 nm 89: 89: There was 1 NOTE -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 1 MPI thread @@ -214101,18 +214124,21 @@ 89: 89: Writing final coordinates. 89: +89: NOTE: 21 % of the run time was spent in pair search, +89: you might want to increase nstlist (this has no effect on accuracy) +89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.057 0.028 199.6 +89: Time: 0.108 0.054 199.6 89: (ns/day) (hour/ns) -89: Performance: 63.705 0.377 +89: Performance: 33.684 0.713 89: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_3.edr as double precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (318 ms) -89: [----------] 4 tests from PullTest/PullIntegrationTest (1412 ms total) +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (754 ms) +89: [----------] 4 tests from PullTest/PullIntegrationTest (2770 ms total) 89: 89: [----------] Global test environment tear-down -89: [==========] 4 tests from 1 test suite ran. (1443 ms total) +89: [==========] 4 tests from 1 test suite ran. (2853 ms total) 89: [ PASSED ] 4 tests. -89/92 Test #89: MdrunPullTests ............................ Passed 1.46 sec +89/92 Test #89: MdrunPullTests ............................ Passed 2.88 sec test 90 Start 90: MdrunRotationTests @@ -214143,7 +214169,7 @@ 90: trr version: GMX_trn_file (single precision) 90: 90: There were 2 NOTEs -90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +90: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 90: Can not increase nstlist because an NVE ensemble is used 90: Using 1 MPI thread @@ -214156,7 +214182,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -1090526729 +90: Setting the LD random seed to -21733905 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -214175,13 +214201,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.024 0.012 198.9 +90: Time: 0.053 0.026 199.3 90: (ns/day) (hour/ns) -90: Performance: 377.684 0.064 +90: Performance: 169.721 0.141 90: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (19 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (46 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 90: Enforced rotation: Group 0 (iso-pf) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -214202,7 +214228,7 @@ 90: Reading them from /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/rotref.0.trr. 90: 90: There were 2 NOTEs -90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +90: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 90: Can not increase nstlist because an NVE ensemble is used 90: Using 1 MPI thread @@ -214215,7 +214241,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -271661269 +90: Setting the LD random seed to -536870977 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -214234,13 +214260,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.028 0.014 199.2 +90: Time: 0.069 0.035 199.3 90: (ns/day) (hour/ns) -90: Performance: 315.605 0.076 +90: Performance: 130.098 0.184 90: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (20 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (46 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 90: Enforced rotation: Group 0 (pm) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -214261,7 +214287,7 @@ 90: Reading them from /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/rotref.0.trr. 90: 90: There were 2 NOTEs -90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +90: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 90: Can not increase nstlist because an NVE ensemble is used 90: Using 1 MPI thread @@ -214274,7 +214300,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -4538530 +90: Setting the LD random seed to -54808738 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -214293,13 +214319,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.017 0.009 198.7 +90: Time: 0.045 0.022 199.1 90: (ns/day) (hour/ns) -90: Performance: 521.018 0.046 +90: Performance: 199.949 0.120 90: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (14 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (38 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 90: Enforced rotation: Group 0 (pm-pf) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -214320,7 +214346,7 @@ 90: Reading them from /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/rotref.0.trr. 90: 90: There were 2 NOTEs -90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +90: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 90: Can not increase nstlist because an NVE ensemble is used 90: Using 1 MPI thread @@ -214333,7 +214359,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -1141680961 +90: Setting the LD random seed to -469773065 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -214352,13 +214378,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.022 0.011 198.9 +90: Time: 0.038 0.019 198.5 90: (ns/day) (hour/ns) -90: Performance: 415.546 0.058 +90: Performance: 235.017 0.102 90: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (16 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (43 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 90: Enforced rotation: Group 0 (rm) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -214379,7 +214405,7 @@ 90: Reading them from /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/rotref.0.trr. 90: 90: There were 2 NOTEs -90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +90: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 90: Can not increase nstlist because an NVE ensemble is used 90: Using 1 MPI thread @@ -214392,7 +214418,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -1077949225 +90: Setting the LD random seed to -604283973 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -214411,13 +214437,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.020 0.010 199.3 +90: Time: 0.034 0.017 198.8 90: (ns/day) (hour/ns) -90: Performance: 449.892 0.053 +90: Performance: 259.465 0.092 90: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 (15 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 (27 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 90: Enforced rotation: Group 0 (rm-pf) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -214438,7 +214464,7 @@ 90: Reading them from /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/rotref.0.trr. 90: 90: There were 2 NOTEs -90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +90: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 90: Can not increase nstlist because an NVE ensemble is used 90: Using 1 MPI thread @@ -214451,7 +214477,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -277551659 +90: Setting the LD random seed to -8227 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -214470,13 +214496,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.019 0.010 199.3 +90: Time: 0.037 0.019 199.1 90: (ns/day) (hour/ns) -90: Performance: 460.501 0.052 +90: Performance: 240.445 0.100 90: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (15 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (31 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 90: Enforced rotation: Group 0 (rm2) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -214497,7 +214523,7 @@ 90: Reading them from /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/rotref.0.trr. 90: 90: There were 2 NOTEs -90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +90: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 90: Can not increase nstlist because an NVE ensemble is used 90: Using 1 MPI thread @@ -214510,7 +214536,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to 2142959451 +90: Setting the LD random seed to -34876417 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -214529,13 +214555,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.022 0.011 199.4 +90: Time: 0.034 0.017 198.9 90: (ns/day) (hour/ns) -90: Performance: 407.724 0.059 +90: Performance: 264.094 0.091 90: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (16 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (27 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 90: Enforced rotation: Group 0 (rm2-pf) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -214556,7 +214582,7 @@ 90: Reading them from /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/rotref.0.trr. 90: 90: There were 2 NOTEs -90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +90: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 90: Can not increase nstlist because an NVE ensemble is used 90: Using 1 MPI thread @@ -214569,7 +214595,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -616586497 +90: Setting the LD random seed to -139068161 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -214588,13 +214614,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.021 0.010 199.0 +90: Time: 0.029 0.014 198.6 90: (ns/day) (hour/ns) -90: Performance: 431.483 0.056 +90: Performance: 312.860 0.077 90: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (16 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (26 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 90: Enforced rotation: Group 0 (flex) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -214615,7 +214641,7 @@ 90: Reading them from /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/rotref.0.trr. 90: 90: There were 2 NOTEs -90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +90: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 90: Can not increase nstlist because an NVE ensemble is used 90: Using 1 MPI thread @@ -214628,7 +214654,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -805835269 +90: Setting the LD random seed to -554827873 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -214647,13 +214673,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.020 0.010 199.3 +90: Time: 0.099 0.050 199.3 90: (ns/day) (hour/ns) -90: Performance: 448.628 0.053 +90: Performance: 90.197 0.266 90: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (15 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (64 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 90: Enforced rotation: Group 0 (flex-t) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -214674,7 +214700,7 @@ 90: Reading them from /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/rotref.0.trr. 90: 90: There were 2 NOTEs -90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +90: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 90: Can not increase nstlist because an NVE ensemble is used 90: Using 1 MPI thread @@ -214687,7 +214713,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -8519681 +90: Setting the LD random seed to -2357 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -214706,13 +214732,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.020 0.010 199.3 +90: Time: 0.060 0.030 199.1 90: (ns/day) (hour/ns) -90: Performance: 440.799 0.054 +90: Performance: 150.156 0.160 90: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (15 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (53 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 90: Enforced rotation: Group 0 (flex2) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -214733,7 +214759,7 @@ 90: Reading them from /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/rotref.0.trr. 90: 90: There were 2 NOTEs -90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +90: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 90: Can not increase nstlist because an NVE ensemble is used 90: Using 1 MPI thread @@ -214746,7 +214772,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -1611661846 +90: Setting the LD random seed to 935960547 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -214765,13 +214791,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.021 0.011 199.0 +90: Time: 0.041 0.021 199.1 90: (ns/day) (hour/ns) -90: Performance: 427.296 0.056 +90: Performance: 216.841 0.111 90: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (16 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (33 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 90: Enforced rotation: Group 0 (flex2-t) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -214792,7 +214818,7 @@ 90: Reading them from /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/rotref.0.trr. 90: 90: There were 2 NOTEs -90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +90: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 90: Can not increase nstlist because an NVE ensemble is used 90: Using 1 MPI thread @@ -214805,7 +214831,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to 419167217 +90: Setting the LD random seed to -1753490322 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -214824,19 +214850,19 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.043 0.022 199.7 +90: Time: 0.057 0.029 198.4 90: (ns/day) (hour/ns) -90: Performance: 207.286 0.116 +90: Performance: 157.411 0.152 90: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (27 ms) -90: [----------] 12 tests from RotationWorks/RotationTest (211 ms total) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (46 ms) +90: [----------] 12 tests from RotationWorks/RotationTest (488 ms total) 90: 90: [----------] Global test environment tear-down -90: [==========] 12 tests from 1 test suite ran. (233 ms total) +90: [==========] 12 tests from 1 test suite ran. (603 ms total) 90: [ PASSED ] 12 tests. -90/92 Test #90: MdrunRotationTests ........................ Passed 0.25 sec +90/92 Test #90: MdrunRotationTests ........................ Passed 0.63 sec test 91 Start 91: MdrunSimulatorComparison @@ -214867,7 +214893,7 @@ 91: 91: 91: There were 3 NOTEs -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread @@ -214899,10 +214925,10 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.027 0.013 199.6 +91: Time: 0.087 0.044 199.5 91: (ns/day) (hour/ns) -91: Performance: 110.286 0.218 -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Performance: 33.489 0.717 +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread @@ -214919,15 +214945,15 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.013 0.006 198.5 +91: Time: 0.042 0.021 199.0 91: (ns/day) (hour/ns) -91: Performance: 229.899 0.104 +91: Performance: 69.521 0.345 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 trr version: GMX_trn_file (double precision) 91: 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/1 (27 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/1 (91 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/2 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_input.mdp]: @@ -214955,7 +214981,7 @@ 91: There were 3 NOTEs 91: 91: There was 1 WARNING -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread @@ -214987,10 +215013,10 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.017 0.009 199.6 +91: Time: 0.045 0.023 199.0 91: (ns/day) (hour/ns) -91: Performance: 171.494 0.140 -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Performance: 64.843 0.370 +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread @@ -215007,14 +215033,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.014 0.007 199.0 +91: Time: 0.032 0.016 197.9 91: (ns/day) (hour/ns) -91: Performance: 216.161 0.111 +91: Performance: 89.624 0.268 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/2 (22 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/2 (66 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/3 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/3 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/4 @@ -215035,7 +215061,7 @@ 91: Number of degrees of freedom in T-Coupling group System is 33.00 91: 91: There were 2 NOTEs -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_6_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -215068,10 +215094,10 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.017 0.009 199.5 +91: Time: 0.065 0.033 198.5 91: (ns/day) (hour/ns) -91: Performance: 168.106 0.143 -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Performance: 44.989 0.533 +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_6_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -215089,14 +215115,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.012 0.006 199.0 +91: Time: 0.024 0.012 196.6 91: (ns/day) (hour/ns) -91: Performance: 238.109 0.101 +91: Performance: 118.189 0.203 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_6_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_6_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/6 (21 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/6 (74 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/7 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_7_input.mdp]: @@ -215119,7 +215145,7 @@ 91: There were 2 NOTEs 91: 91: There was 1 WARNING -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_7_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -215152,10 +215178,10 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.017 0.009 199.4 +91: Time: 0.030 0.015 198.7 91: (ns/day) (hour/ns) -91: Performance: 172.324 0.139 -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Performance: 95.976 0.250 +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_7_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -215173,14 +215199,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.013 0.007 198.6 +91: Time: 0.027 0.013 198.0 91: (ns/day) (hour/ns) -91: Performance: 224.209 0.107 +91: Performance: 109.304 0.220 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_7_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_7_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/7 (21 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/7 (43 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/8 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_8_input.mdp]: @@ -215195,7 +215221,7 @@ 91: Number of degrees of freedom in T-Coupling group System is 33.00 91: 91: There were 2 NOTEs -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_8_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -215228,10 +215254,10 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.017 0.008 199.5 +91: Time: 0.042 0.021 198.6 91: (ns/day) (hour/ns) -91: Performance: 175.756 0.137 -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Performance: 69.254 0.347 +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_8_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -215249,14 +215275,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.015 0.008 198.4 +91: Time: 0.048 0.024 197.5 91: (ns/day) (hour/ns) -91: Performance: 190.754 0.126 +91: Performance: 60.623 0.396 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_8_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_8_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/8 (22 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/8 (73 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/9 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/9 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/10 @@ -215283,7 +215309,7 @@ 91: There were 2 NOTEs 91: 91: There was 1 WARNING -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_11_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -215316,10 +215342,10 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.018 0.009 199.5 +91: Time: 0.043 0.022 198.6 91: (ns/day) (hour/ns) -91: Performance: 162.996 0.147 -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Performance: 67.625 0.355 +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_11_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -215337,14 +215363,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.014 0.007 198.8 +91: Time: 0.031 0.015 198.8 91: (ns/day) (hour/ns) -91: Performance: 204.664 0.117 +91: Performance: 95.113 0.252 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_11_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_11_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/11 (23 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/11 (54 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/12 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_12_input.mdp]: @@ -215373,7 +215399,7 @@ 91: There were 2 NOTEs 91: 91: There were 2 WARNINGs -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_12_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -215406,10 +215432,10 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.022 0.011 199.6 +91: Time: 0.038 0.019 199.0 91: (ns/day) (hour/ns) -91: Performance: 131.317 0.183 -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Performance: 76.386 0.314 +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_12_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -215427,14 +215453,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.021 0.010 199.3 +91: Time: 0.032 0.016 198.4 91: (ns/day) (hour/ns) -91: Performance: 140.772 0.170 +91: Performance: 89.768 0.267 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_12_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_12_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/12 (30 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/12 (49 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/13 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_13_input.mdp]: @@ -215457,7 +215483,7 @@ 91: There were 2 NOTEs 91: 91: There was 1 WARNING -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_13_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -215490,10 +215516,10 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.016 0.008 199.5 +91: Time: 0.036 0.018 199.1 91: (ns/day) (hour/ns) -91: Performance: 182.720 0.131 -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Performance: 81.664 0.294 +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_13_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -215511,14 +215537,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.026 0.013 199.5 +91: Time: 0.028 0.014 198.5 91: (ns/day) (hour/ns) -91: Performance: 114.394 0.210 +91: Performance: 105.642 0.227 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_13_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_13_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/13 (30 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/13 (51 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/14 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/14 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/15 @@ -215539,7 +215565,7 @@ 91: Number of degrees of freedom in T-Coupling group System is 33.00 91: 91: There were 3 NOTEs -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_15_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -215572,10 +215598,10 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.024 0.012 199.5 +91: Time: 0.049 0.025 198.9 91: (ns/day) (hour/ns) -91: Performance: 119.844 0.200 -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Performance: 59.407 0.404 +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_15_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -215593,14 +215619,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.018 0.009 199.3 +91: Time: 0.046 0.023 199.2 91: (ns/day) (hour/ns) -91: Performance: 161.369 0.149 +91: Performance: 64.201 0.374 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_15_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_15_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/15 (29 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/15 (66 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/16 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_16_input.mdp]: @@ -215615,7 +215641,7 @@ 91: Number of degrees of freedom in T-Coupling group System is 33.00 91: 91: There were 2 NOTEs -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_16_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -215648,10 +215674,10 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.024 0.012 199.7 +91: Time: 0.035 0.018 199.0 91: (ns/day) (hour/ns) -91: Performance: 123.013 0.195 -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Performance: 82.627 0.290 +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_16_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -215669,14 +215695,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.020 0.010 199.4 +91: Time: 0.033 0.017 199.1 91: (ns/day) (hour/ns) -91: Performance: 144.300 0.166 +91: Performance: 88.166 0.272 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_16_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_16_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/16 (33 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/16 (48 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/17 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/17 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/18 @@ -215693,7 +215719,7 @@ 91: Number of degrees of freedom in T-Coupling group System is 33.00 91: 91: There were 2 NOTEs -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_18_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -215726,10 +215752,10 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.026 0.013 199.7 +91: Time: 0.025 0.013 199.0 91: (ns/day) (hour/ns) -91: Performance: 111.478 0.215 -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Performance: 115.347 0.208 +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_18_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -215747,14 +215773,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.017 0.008 198.8 +91: Time: 0.022 0.011 198.5 91: (ns/day) (hour/ns) -91: Performance: 176.329 0.136 +91: Performance: 131.533 0.182 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_18_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_18_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/18 (30 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/18 (35 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/19 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_19_input.mdp]: @@ -215773,7 +215799,7 @@ 91: Number of degrees of freedom in T-Coupling group System is 33.00 91: 91: There were 3 NOTEs -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_19_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -215806,10 +215832,10 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.023 0.012 199.6 +91: Time: 0.050 0.025 199.3 91: (ns/day) (hour/ns) -91: Performance: 126.356 0.190 -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Performance: 58.273 0.412 +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_19_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -215827,14 +215853,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.026 0.013 199.5 +91: Time: 0.022 0.011 198.4 91: (ns/day) (hour/ns) -91: Performance: 111.556 0.215 +91: Performance: 134.979 0.178 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_19_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_19_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/19 (33 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/19 (48 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/20 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/20 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/21 @@ -215857,7 +215883,7 @@ 91: Number of degrees of freedom in T-Coupling group System is 33.00 91: 91: There were 3 NOTEs -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_21_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -215890,10 +215916,10 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.034 0.017 199.8 +91: Time: 0.026 0.013 198.8 91: (ns/day) (hour/ns) -91: Performance: 86.265 0.278 -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Performance: 110.724 0.217 +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_21_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -215911,14 +215937,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.040 0.020 199.7 +91: Time: 0.022 0.011 198.7 91: (ns/day) (hour/ns) -91: Performance: 73.757 0.325 +91: Performance: 133.242 0.180 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_21_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_21_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/21 (45 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/21 (35 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/22 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_22_input.mdp]: @@ -215947,7 +215973,7 @@ 91: There were 3 NOTEs 91: 91: There was 1 WARNING -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_22_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -215980,10 +216006,10 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.022 0.011 199.6 +91: Time: 0.023 0.012 199.0 91: (ns/day) (hour/ns) -91: Performance: 131.983 0.182 -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Performance: 124.774 0.192 +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_22_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -216001,14 +216027,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.022 0.011 199.4 +91: Time: 0.024 0.012 198.4 91: (ns/day) (hour/ns) -91: Performance: 134.555 0.178 +91: Performance: 123.380 0.195 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_22_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_22_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/22 (31 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/22 (35 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/23 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_23_input.mdp]: @@ -216029,7 +216055,7 @@ 91: Number of degrees of freedom in T-Coupling group System is 33.00 91: 91: There were 3 NOTEs -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_23_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -216062,10 +216088,10 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.022 0.011 199.6 +91: Time: 0.031 0.015 199.0 91: (ns/day) (hour/ns) -91: Performance: 130.793 0.183 -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Performance: 95.630 0.251 +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_23_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -216083,14 +216109,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.020 0.010 199.3 +91: Time: 0.021 0.011 198.3 91: (ns/day) (hour/ns) -91: Performance: 148.548 0.162 +91: Performance: 137.833 0.174 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_23_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_23_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/23 (31 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/23 (37 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/24 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/24 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/25 @@ -216117,7 +216143,7 @@ 91: Number of degrees of freedom in T-Coupling group System is 33.00 91: 91: There were 3 NOTEs -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_26_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -216150,10 +216176,10 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.021 0.011 199.6 +91: Time: 0.024 0.012 199.0 91: (ns/day) (hour/ns) -91: Performance: 138.693 0.173 -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Performance: 121.038 0.198 +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_26_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -216171,14 +216197,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.024 0.012 199.5 +91: Time: 0.022 0.011 198.3 91: (ns/day) (hour/ns) -91: Performance: 124.484 0.193 +91: Performance: 134.101 0.179 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_26_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_26_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/26 (31 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/26 (35 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/27 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_27_input.mdp]: @@ -216209,7 +216235,7 @@ 91: There were 3 NOTEs 91: 91: There was 1 WARNING -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_27_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -216242,10 +216268,10 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.020 0.010 199.6 +91: Time: 0.033 0.016 199.0 91: (ns/day) (hour/ns) -91: Performance: 148.850 0.161 -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Performance: 89.536 0.268 +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_27_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -216263,14 +216289,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.020 0.010 199.1 +91: Time: 0.024 0.012 198.7 91: (ns/day) (hour/ns) -91: Performance: 143.080 0.168 +91: Performance: 119.739 0.200 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_27_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_27_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/27 (28 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/27 (44 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/28 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_28_input.mdp]: @@ -216293,7 +216319,7 @@ 91: Number of degrees of freedom in T-Coupling group System is 33.00 91: 91: There were 3 NOTEs -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_28_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -216326,10 +216352,10 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.059 0.030 199.8 +91: Time: 0.079 0.040 199.5 91: (ns/day) (hour/ns) -91: Performance: 49.546 0.484 -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Performance: 37.017 0.648 +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_28_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -216347,14 +216373,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.032 0.016 199.6 +91: Time: 0.022 0.011 197.7 91: (ns/day) (hour/ns) -91: Performance: 91.833 0.261 +91: Performance: 134.364 0.179 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_28_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_28_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/28 (54 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/28 (64 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/29 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/29 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/30 @@ -216385,7 +216411,7 @@ 91: 91: 91: There were 4 NOTEs -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_31_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread @@ -216419,10 +216445,10 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.024 0.012 199.6 +91: Time: 0.026 0.013 199.0 91: (ns/day) (hour/ns) -91: Performance: 124.276 0.193 -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Performance: 113.517 0.211 +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_31_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread @@ -216439,14 +216465,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.015 0.008 199.0 +91: Time: 0.715 0.358 200.0 91: (ns/day) (hour/ns) -91: Performance: 194.900 0.123 +91: Performance: 4.108 5.843 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_31_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_31_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/31 (329 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/31 (1038 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/32 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_32_input.mdp]: @@ -216481,7 +216507,7 @@ 91: There were 4 NOTEs 91: 91: There was 1 WARNING -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_32_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread @@ -216515,10 +216541,10 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.028 0.014 199.5 +91: Time: 0.045 0.023 199.4 91: (ns/day) (hour/ns) -91: Performance: 105.354 0.228 -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Performance: 64.898 0.370 +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_32_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread @@ -216535,14 +216561,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.019 0.010 198.8 +91: Time: 0.029 0.015 195.5 91: (ns/day) (hour/ns) -91: Performance: 151.541 0.158 +91: Performance: 98.089 0.245 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_32_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_32_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/32 (376 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/32 (591 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/33 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/33 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/34 @@ -216570,7 +216596,7 @@ 91: 91: 91: There were 3 NOTEs -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_36_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -216605,10 +216631,10 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.027 0.013 199.5 +91: Time: 0.557 0.279 199.9 91: (ns/day) (hour/ns) -91: Performance: 109.424 0.219 -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Performance: 5.272 4.552 +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_36_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -216626,14 +216652,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.017 0.009 199.2 +91: Time: 1.372 0.686 200.0 91: (ns/day) (hour/ns) -91: Performance: 168.834 0.142 +91: Performance: 2.141 11.209 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_36_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_36_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/36 (323 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/36 (1772 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/37 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_37_input.mdp]: @@ -216663,7 +216689,7 @@ 91: There were 3 NOTEs 91: 91: There was 1 WARNING -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_37_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -216698,10 +216724,10 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.019 0.009 199.4 +91: Time: 0.058 0.029 199.4 91: (ns/day) (hour/ns) -91: Performance: 157.620 0.152 -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Performance: 50.225 0.478 +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_37_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -216719,14 +216745,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.016 0.008 199.1 +91: Time: 0.095 0.048 199.6 91: (ns/day) (hour/ns) -91: Performance: 184.969 0.130 +91: Performance: 30.908 0.777 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_37_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_37_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/37 (323 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/37 (751 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/38 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_38_input.mdp]: @@ -216748,7 +216774,7 @@ 91: 91: 91: There were 3 NOTEs -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_38_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -216783,10 +216809,10 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.021 0.011 199.5 +91: Time: 0.054 0.027 199.4 91: (ns/day) (hour/ns) -91: Performance: 137.572 0.174 -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Performance: 54.137 0.443 +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_38_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -216804,14 +216830,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.015 0.007 198.7 +91: Time: 0.042 0.021 199.0 91: (ns/day) (hour/ns) -91: Performance: 200.599 0.120 +91: Performance: 69.965 0.343 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_38_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_38_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/38 (311 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/38 (588 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/39 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/39 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/40 @@ -216845,7 +216871,7 @@ 91: There were 3 NOTEs 91: 91: There was 1 WARNING -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_41_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -216880,10 +216906,10 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.028 0.014 199.6 +91: Time: 0.053 0.027 199.4 91: (ns/day) (hour/ns) -91: Performance: 104.795 0.229 -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Performance: 54.786 0.438 +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_41_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -216901,14 +216927,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.018 0.009 199.2 +91: Time: 0.037 0.018 199.1 91: (ns/day) (hour/ns) -91: Performance: 158.419 0.151 +91: Performance: 79.590 0.302 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_41_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_41_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/41 (322 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/41 (642 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/42 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_42_input.mdp]: @@ -216944,7 +216970,7 @@ 91: There were 3 NOTEs 91: 91: There were 2 WARNINGs -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_42_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -216979,10 +217005,10 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.019 0.010 199.4 +91: Time: 0.699 0.350 199.9 91: (ns/day) (hour/ns) -91: Performance: 154.316 0.156 -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Performance: 4.198 5.716 +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_42_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -217000,14 +217026,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.013 0.007 198.9 +91: Time: 0.032 0.016 198.2 91: (ns/day) (hour/ns) -91: Performance: 219.896 0.109 +91: Performance: 90.429 0.265 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_42_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_42_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/42 (317 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/42 (920 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/43 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_43_input.mdp]: @@ -217037,7 +217063,7 @@ 91: There were 3 NOTEs 91: 91: There was 1 WARNING -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_43_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -217072,10 +217098,10 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.019 0.009 199.4 +91: Time: 0.046 0.023 199.4 91: (ns/day) (hour/ns) -91: Performance: 155.791 0.154 -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Performance: 63.252 0.379 +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_43_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -217093,14 +217119,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.013 0.006 198.1 +91: Time: 0.027 0.014 198.3 91: (ns/day) (hour/ns) -91: Performance: 227.052 0.106 +91: Performance: 108.311 0.222 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_43_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_43_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/43 (315 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/43 (692 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/44 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/44 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/45 @@ -217126,7 +217152,7 @@ 91: 91: 91: There were 3 NOTEs -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_46_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -217161,10 +217187,10 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.021 0.011 199.4 +91: Time: 0.244 0.122 199.9 91: (ns/day) (hour/ns) -91: Performance: 138.540 0.173 -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Performance: 12.052 1.991 +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_46_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -217182,14 +217208,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.014 0.007 198.3 +91: Time: 0.787 0.394 200.0 91: (ns/day) (hour/ns) -91: Performance: 205.957 0.117 +91: Performance: 3.732 6.431 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_46_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_46_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/46 (314 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/46 (1243 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/47 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/47 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/48 @@ -217213,7 +217239,7 @@ 91: 91: 91: There were 3 NOTEs -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_48_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -217248,10 +217274,10 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.027 0.013 199.5 +91: Time: 0.054 0.027 199.4 91: (ns/day) (hour/ns) -91: Performance: 110.207 0.218 -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Performance: 54.481 0.441 +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_48_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -217269,14 +217295,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.019 0.009 199.1 +91: Time: 0.027 0.013 198.8 91: (ns/day) (hour/ns) -91: Performance: 155.386 0.154 +91: Performance: 109.602 0.219 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_48_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_48_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/48 (313 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/48 (715 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/49 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/49 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/50 @@ -217308,7 +217334,7 @@ 91: 91: 91: There were 4 NOTEs -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_51_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -217343,10 +217369,10 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 3.105 1.553 200.0 +91: Time: 1.248 0.624 200.0 91: (ns/day) (hour/ns) -91: Performance: 0.946 25.369 -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Performance: 2.353 10.201 +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_51_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -217364,14 +217390,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 3.330 1.665 200.0 +91: Time: 2.797 1.399 200.0 91: (ns/day) (hour/ns) -91: Performance: 0.882 27.208 +91: Performance: 1.050 22.853 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_51_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_51_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/51 (3631 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/51 (2981 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/52 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_52_input.mdp]: @@ -217407,7 +217433,7 @@ 91: There were 4 NOTEs 91: 91: There was 1 WARNING -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_52_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -217442,10 +217468,10 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 3.670 1.835 200.0 +91: Time: 4.603 2.302 200.0 91: (ns/day) (hour/ns) -91: Performance: 0.800 29.983 -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Performance: 0.638 37.609 +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_52_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -217463,14 +217489,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 1.083 0.542 200.0 +91: Time: 6.376 3.188 200.0 91: (ns/day) (hour/ns) -91: Performance: 2.711 8.852 +91: Performance: 0.461 52.096 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_52_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_52_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/52 (2916 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/52 (6436 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/53 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_53_input.mdp]: @@ -217498,7 +217524,7 @@ 91: 91: 91: There were 4 NOTEs -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_53_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -217533,10 +217559,10 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.035 0.017 199.3 +91: Time: 4.288 2.144 200.0 91: (ns/day) (hour/ns) -91: Performance: 84.191 0.285 -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Performance: 0.685 35.031 +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_53_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -217554,14 +217580,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.014 0.007 198.7 +91: Time: 2.086 1.043 200.0 91: (ns/day) (hour/ns) -91: Performance: 203.750 0.118 +91: Performance: 1.408 17.042 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_53_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_53_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/53 (383 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/53 (3830 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/54 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/54 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/55 @@ -217574,7 +217600,7 @@ 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/58 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/59 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/59 (0 ms) -91: [----------] 60 tests from SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest (10736 ms total) +91: [----------] 60 tests from SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest (23166 ms total) 91: 91: [----------] 32 tests from SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/0 @@ -217596,7 +217622,7 @@ 91: 91: 91: There were 3 NOTEs -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread @@ -217628,10 +217654,10 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.014 0.007 198.8 +91: Time: 0.033 0.016 199.2 91: (ns/day) (hour/ns) -91: Performance: 205.820 0.117 -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Performance: 89.030 0.270 +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread @@ -217648,14 +217674,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.018 0.009 198.9 +91: Time: 0.033 0.016 199.3 91: (ns/day) (hour/ns) -91: Performance: 163.182 0.147 +91: Performance: 89.648 0.268 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/0 (23 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/0 (45 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/1 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_input.mdp]: @@ -217675,7 +217701,7 @@ 91: 91: 91: There were 3 NOTEs -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread @@ -217707,10 +217733,10 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.013 0.007 198.9 +91: Time: 0.024 0.012 198.7 91: (ns/day) (hour/ns) -91: Performance: 225.003 0.107 -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Performance: 119.758 0.200 +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread @@ -217727,14 +217753,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.019 0.010 199.5 +91: Time: 0.045 0.023 199.4 91: (ns/day) (hour/ns) -91: Performance: 154.050 0.156 +91: Performance: 64.737 0.371 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/1 (23 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/1 (48 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/2 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_input.mdp]: @@ -217762,7 +217788,7 @@ 91: There were 3 NOTEs 91: 91: There was 1 WARNING -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread @@ -217794,10 +217820,10 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.015 0.008 199.0 +91: Time: 0.027 0.014 198.5 91: (ns/day) (hour/ns) -91: Performance: 194.721 0.123 -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Performance: 107.891 0.222 +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread @@ -217814,14 +217840,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.017 0.008 199.4 +91: Time: 0.031 0.016 199.1 91: (ns/day) (hour/ns) -91: Performance: 174.033 0.138 +91: Performance: 94.065 0.255 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/2 (23 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/2 (44 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/3 91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/3 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/4 @@ -217838,7 +217864,7 @@ 91: Number of degrees of freedom in T-Coupling group System is 33.00 91: 91: There were 2 NOTEs -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_4_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -217871,10 +217897,10 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.016 0.008 199.2 +91: Time: 0.022 0.011 198.6 91: (ns/day) (hour/ns) -91: Performance: 184.969 0.130 -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Performance: 130.754 0.184 +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_4_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -217892,14 +217918,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.018 0.009 199.4 +91: Time: 0.036 0.018 199.2 91: (ns/day) (hour/ns) -91: Performance: 159.403 0.151 +91: Performance: 80.473 0.298 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_4_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_4_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/4 (24 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/4 (46 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/5 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_input.mdp]: @@ -217914,7 +217940,7 @@ 91: Number of degrees of freedom in T-Coupling group System is 33.00 91: 91: There were 2 NOTEs -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -217947,10 +217973,10 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.018 0.009 198.8 +91: Time: 0.021 0.011 197.8 91: (ns/day) (hour/ns) -91: Performance: 164.907 0.146 -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Performance: 139.125 0.173 +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -217968,14 +217994,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.016 0.008 199.4 +91: Time: 0.040 0.020 199.2 91: (ns/day) (hour/ns) -91: Performance: 180.440 0.133 +91: Performance: 73.538 0.326 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/5 (24 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/5 (45 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/6 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_input.mdp]: @@ -217998,7 +218024,7 @@ 91: There were 2 NOTEs 91: 91: There was 1 WARNING -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -218031,10 +218057,10 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.014 0.007 198.7 +91: Time: 0.027 0.014 198.8 91: (ns/day) (hour/ns) -91: Performance: 212.926 0.113 -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Performance: 108.700 0.221 +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -218052,14 +218078,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.017 0.009 199.4 +91: Time: 0.031 0.015 199.0 91: (ns/day) (hour/ns) -91: Performance: 171.247 0.140 +91: Performance: 95.763 0.251 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/6 (22 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/6 (45 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/7 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_input.mdp]: @@ -218074,7 +218100,7 @@ 91: Number of degrees of freedom in T-Coupling group System is 33.00 91: 91: There were 2 NOTEs -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -218107,10 +218133,10 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.014 0.007 198.9 +91: Time: 0.028 0.014 198.5 91: (ns/day) (hour/ns) -91: Performance: 202.764 0.118 -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Performance: 105.573 0.227 +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -218128,14 +218154,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.018 0.009 199.5 +91: Time: 0.035 0.017 199.2 91: (ns/day) (hour/ns) -91: Performance: 162.424 0.148 +91: Performance: 84.492 0.284 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/7 (23 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/7 (52 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/8 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_8_input.mdp]: @@ -218158,7 +218184,7 @@ 91: There were 2 NOTEs 91: 91: There was 1 WARNING -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_8_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -218191,10 +218217,10 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.032 0.016 199.4 +91: Time: 0.025 0.012 198.8 91: (ns/day) (hour/ns) -91: Performance: 92.269 0.260 -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Performance: 117.890 0.204 +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_8_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -218212,14 +218238,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.019 0.010 199.5 +91: Time: 0.036 0.018 199.1 91: (ns/day) (hour/ns) -91: Performance: 153.470 0.156 +91: Performance: 80.925 0.297 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_8_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_8_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/8 (32 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/8 (44 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/9 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_9_input.mdp]: @@ -218242,7 +218268,7 @@ 91: There were 2 NOTEs 91: 91: There was 1 WARNING -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_9_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -218275,10 +218301,10 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.013 0.007 198.4 +91: Time: 0.046 0.023 198.6 91: (ns/day) (hour/ns) -91: Performance: 224.921 0.107 -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Performance: 63.258 0.379 +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_9_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -218296,14 +218322,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.018 0.009 199.4 +91: Time: 0.077 0.038 199.6 91: (ns/day) (hour/ns) -91: Performance: 160.633 0.149 +91: Performance: 38.217 0.628 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_9_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_9_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/9 (22 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/9 (81 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/10 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_10_input.mdp]: @@ -218332,7 +218358,7 @@ 91: There were 2 NOTEs 91: 91: There were 2 WARNINGs -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_10_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -218365,10 +218391,10 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.016 0.008 198.7 +91: Time: 0.026 0.013 198.8 91: (ns/day) (hour/ns) -91: Performance: 185.487 0.129 -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Performance: 112.045 0.214 +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_10_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -218386,14 +218412,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.019 0.009 199.5 +91: Time: 0.033 0.017 198.9 91: (ns/day) (hour/ns) -91: Performance: 157.717 0.152 +91: Performance: 87.878 0.273 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_10_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_10_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/10 (24 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/10 (41 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/11 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_11_input.mdp]: @@ -218416,7 +218442,7 @@ 91: There were 2 NOTEs 91: 91: There was 1 WARNING -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_11_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -218449,10 +218475,10 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.019 0.010 198.9 +91: Time: 0.019 0.010 198.2 91: (ns/day) (hour/ns) -91: Performance: 150.493 0.159 -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Performance: 151.113 0.159 +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_11_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -218470,14 +218496,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.016 0.008 199.4 +91: Time: 0.052 0.026 199.3 91: (ns/day) (hour/ns) -91: Performance: 180.970 0.133 +91: Performance: 56.123 0.428 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_11_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_11_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/11 (24 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/11 (51 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/12 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_12_input.mdp]: @@ -218497,7 +218523,7 @@ 91: Number of degrees of freedom in T-Coupling group System is 33.00 91: 91: There were 3 NOTEs -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_12_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -218530,10 +218556,10 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.014 0.007 199.1 +91: Time: 0.038 0.019 199.2 91: (ns/day) (hour/ns) -91: Performance: 210.575 0.114 -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Performance: 76.898 0.312 +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_12_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -218551,14 +218577,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.020 0.010 199.5 +91: Time: 0.033 0.016 199.1 91: (ns/day) (hour/ns) -91: Performance: 147.182 0.163 +91: Performance: 89.899 0.267 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_12_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_12_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/12 (23 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/12 (49 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/13 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_13_input.mdp]: @@ -218578,7 +218604,7 @@ 91: Number of degrees of freedom in T-Coupling group System is 33.00 91: 91: There were 3 NOTEs -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_13_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -218611,10 +218637,10 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.013 0.007 198.5 +91: Time: 0.024 0.012 198.7 91: (ns/day) (hour/ns) -91: Performance: 220.525 0.109 -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Performance: 123.580 0.194 +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_13_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -218632,14 +218658,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.017 0.009 199.4 +91: Time: 0.487 0.244 199.9 91: (ns/day) (hour/ns) -91: Performance: 172.406 0.139 +91: Performance: 6.025 3.983 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_13_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_13_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/13 (22 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/13 (275 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/14 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_14_input.mdp]: @@ -218667,7 +218693,7 @@ 91: There were 3 NOTEs 91: 91: There was 1 WARNING -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_14_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -218700,10 +218726,10 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.014 0.007 199.0 +91: Time: 0.104 0.052 199.7 91: (ns/day) (hour/ns) -91: Performance: 212.207 0.113 -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Performance: 28.200 0.851 +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_14_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -218721,14 +218747,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.018 0.009 199.5 +91: Time: 0.095 0.047 199.6 91: (ns/day) (hour/ns) -91: Performance: 160.336 0.150 +91: Performance: 30.941 0.776 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_14_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_14_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/14 (23 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/14 (119 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/15 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_15_input.mdp]: @@ -218748,7 +218774,7 @@ 91: Number of degrees of freedom in T-Coupling group System is 33.00 91: 91: There were 3 NOTEs -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_15_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -218781,10 +218807,10 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.015 0.008 198.7 +91: Time: 0.093 0.046 199.7 91: (ns/day) (hour/ns) -91: Performance: 194.218 0.124 -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Performance: 31.670 0.758 +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_15_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -218802,14 +218828,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.016 0.008 199.4 +91: Time: 0.044 0.022 199.3 91: (ns/day) (hour/ns) -91: Performance: 187.486 0.128 +91: Performance: 65.993 0.364 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_15_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_15_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/15 (22 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/15 (82 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/16 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_16_input.mdp]: @@ -218836,7 +218862,7 @@ 91: 91: 91: There were 4 NOTEs -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_16_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread @@ -218870,10 +218896,10 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.029 0.014 199.2 +91: Time: 0.037 0.018 199.1 91: (ns/day) (hour/ns) -91: Performance: 102.330 0.235 -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Performance: 79.673 0.301 +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_16_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread @@ -218890,14 +218916,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.017 0.009 199.1 +91: Time: 0.029 0.015 198.9 91: (ns/day) (hour/ns) -91: Performance: 169.410 0.142 +91: Performance: 99.652 0.241 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_16_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_16_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/16 (332 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/16 (638 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/17 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_17_input.mdp]: @@ -218924,7 +218950,7 @@ 91: 91: 91: There were 4 NOTEs -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_17_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread @@ -218958,10 +218984,10 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.021 0.011 198.9 +91: Time: 0.048 0.024 199.3 91: (ns/day) (hour/ns) -91: Performance: 137.345 0.175 -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Performance: 61.392 0.391 +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_17_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread @@ -218978,14 +219004,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.021 0.011 199.5 +91: Time: 0.035 0.018 199.3 91: (ns/day) (hour/ns) -91: Performance: 136.414 0.176 +91: Performance: 83.737 0.287 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_17_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_17_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/17 (328 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/17 (651 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/18 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_18_input.mdp]: @@ -219020,7 +219046,7 @@ 91: There were 4 NOTEs 91: 91: There was 1 WARNING -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_18_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread @@ -219054,10 +219080,10 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.024 0.012 199.0 +91: Time: 0.057 0.029 199.4 91: (ns/day) (hour/ns) -91: Performance: 123.898 0.194 -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Performance: 51.069 0.470 +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_18_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread @@ -219074,14 +219100,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.030 0.015 199.6 +91: Time: 0.047 0.024 199.5 91: (ns/day) (hour/ns) -91: Performance: 97.025 0.247 +91: Performance: 61.850 0.388 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_18_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_18_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/18 (333 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/18 (636 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/19 91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/19 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/20 @@ -219105,7 +219131,7 @@ 91: 91: 91: There were 3 NOTEs -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_20_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -219140,10 +219166,10 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.018 0.009 198.7 +91: Time: 0.053 0.027 199.4 91: (ns/day) (hour/ns) -91: Performance: 159.891 0.150 -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Performance: 55.112 0.435 +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_20_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -219161,14 +219187,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.018 0.009 199.1 +91: Time: 0.040 0.020 199.0 91: (ns/day) (hour/ns) -91: Performance: 160.286 0.150 +91: Performance: 72.530 0.331 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_20_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_20_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/20 (325 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/20 (626 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/21 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_21_input.mdp]: @@ -219190,7 +219216,7 @@ 91: 91: 91: There were 3 NOTEs -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_21_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -219225,10 +219251,10 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.016 0.008 199.0 +91: Time: 0.052 0.026 199.2 91: (ns/day) (hour/ns) -91: Performance: 179.322 0.134 -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Performance: 56.580 0.424 +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_21_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -219246,14 +219272,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.017 0.008 198.9 +91: Time: 0.034 0.017 198.9 91: (ns/day) (hour/ns) -91: Performance: 174.937 0.137 +91: Performance: 85.588 0.280 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_21_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_21_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/21 (321 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/21 (657 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/22 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_22_input.mdp]: @@ -219283,7 +219309,7 @@ 91: There were 3 NOTEs 91: 91: There was 1 WARNING -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_22_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -219318,10 +219344,10 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.017 0.009 198.6 +91: Time: 0.033 0.016 198.8 91: (ns/day) (hour/ns) -91: Performance: 171.666 0.140 -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Performance: 89.419 0.268 +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_22_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -219339,14 +219365,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.019 0.010 199.5 +91: Time: 0.028 0.014 198.7 91: (ns/day) (hour/ns) -91: Performance: 151.243 0.159 +91: Performance: 104.852 0.229 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_22_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_22_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/22 (326 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/22 (635 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/23 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_23_input.mdp]: @@ -219368,7 +219394,7 @@ 91: 91: 91: There were 3 NOTEs -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_23_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -219403,10 +219429,10 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.016 0.008 198.9 +91: Time: 0.039 0.020 199.0 91: (ns/day) (hour/ns) -91: Performance: 180.319 0.133 -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Performance: 74.266 0.323 +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_23_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -219424,14 +219450,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.261 0.130 199.9 +91: Time: 0.035 0.018 198.8 91: (ns/day) (hour/ns) -91: Performance: 11.269 2.130 +91: Performance: 83.611 0.287 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_23_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_23_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/23 (448 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/23 (594 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/24 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_24_input.mdp]: @@ -219461,7 +219487,7 @@ 91: There were 3 NOTEs 91: 91: There was 1 WARNING -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_24_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -219496,10 +219522,10 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.143 0.072 199.8 +91: Time: 0.568 0.284 199.9 91: (ns/day) (hour/ns) -91: Performance: 20.500 1.171 -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Performance: 5.174 4.638 +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_24_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -219517,14 +219543,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.020 0.010 199.5 +91: Time: 0.045 0.022 199.3 91: (ns/day) (hour/ns) -91: Performance: 146.887 0.163 +91: Performance: 65.724 0.365 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_24_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_24_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/24 (386 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/24 (902 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/25 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_25_input.mdp]: @@ -219554,7 +219580,7 @@ 91: There were 3 NOTEs 91: 91: There was 1 WARNING -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_25_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -219589,10 +219615,10 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.302 0.151 199.9 +91: Time: 0.042 0.021 199.1 91: (ns/day) (hour/ns) -91: Performance: 9.733 2.466 -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Performance: 68.827 0.349 +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_25_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -219610,14 +219636,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.021 0.010 199.4 +91: Time: 0.039 0.019 199.2 91: (ns/day) (hour/ns) -91: Performance: 140.288 0.171 +91: Performance: 75.686 0.317 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_25_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_25_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/25 (470 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/25 (576 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/26 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_26_input.mdp]: @@ -219653,7 +219679,7 @@ 91: There were 3 NOTEs 91: 91: There were 2 WARNINGs -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_26_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -219688,10 +219714,10 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.018 0.009 199.0 +91: Time: 0.043 0.022 199.2 91: (ns/day) (hour/ns) -91: Performance: 166.692 0.144 -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Performance: 67.950 0.353 +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_26_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -219709,14 +219735,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.018 0.009 199.4 +91: Time: 0.076 0.038 199.5 91: (ns/day) (hour/ns) -91: Performance: 166.741 0.144 +91: Performance: 38.339 0.626 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_26_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_26_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/26 (316 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/26 (594 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/27 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_27_input.mdp]: @@ -219746,7 +219772,7 @@ 91: There were 3 NOTEs 91: 91: There was 1 WARNING -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_27_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -219781,10 +219807,10 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.023 0.012 199.0 +91: Time: 0.050 0.025 199.3 91: (ns/day) (hour/ns) -91: Performance: 126.340 0.190 -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Performance: 59.103 0.406 +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_27_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -219802,14 +219828,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.021 0.010 199.5 +91: Time: 0.028 0.014 198.3 91: (ns/day) (hour/ns) -91: Performance: 141.039 0.170 +91: Performance: 104.224 0.230 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_27_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_27_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/27 (316 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/27 (583 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/28 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_28_input.mdp]: @@ -219836,7 +219862,7 @@ 91: 91: 91: There were 4 NOTEs -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_28_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -219871,10 +219897,10 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.021 0.011 199.2 +91: Time: 0.472 0.236 199.9 91: (ns/day) (hour/ns) -91: Performance: 136.823 0.175 -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Performance: 6.224 3.856 +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_28_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -219892,14 +219918,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.017 0.009 199.4 +91: Time: 0.036 0.018 199.2 91: (ns/day) (hour/ns) -91: Performance: 169.471 0.142 +91: Performance: 81.036 0.296 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_28_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_28_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/28 (321 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/28 (850 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/29 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_29_input.mdp]: @@ -219926,7 +219952,7 @@ 91: 91: 91: There were 4 NOTEs -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_29_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -219961,10 +219987,10 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.012 0.006 198.7 +91: Time: 0.396 0.198 199.9 91: (ns/day) (hour/ns) -91: Performance: 236.355 0.102 -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Performance: 7.407 3.240 +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_29_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -219982,14 +220008,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.019 0.009 199.5 +91: Time: 0.039 0.020 198.8 91: (ns/day) (hour/ns) -91: Performance: 156.890 0.153 +91: Performance: 74.453 0.322 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_29_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_29_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/29 (317 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/29 (821 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/30 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_30_input.mdp]: @@ -220024,7 +220050,7 @@ 91: There were 4 NOTEs 91: 91: There was 1 WARNING -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_30_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -220059,10 +220085,10 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.019 0.010 199.1 +91: Time: 0.909 0.455 199.9 91: (ns/day) (hour/ns) -91: Performance: 154.451 0.155 -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Performance: 3.231 7.429 +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_30_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -220080,14 +220106,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.017 0.008 199.4 +91: Time: 1.683 0.842 200.0 91: (ns/day) (hour/ns) -91: Performance: 173.665 0.138 +91: Performance: 1.745 13.751 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_30_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_30_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/30 (317 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/30 (1821 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/31 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_31_input.mdp]: @@ -220114,7 +220140,7 @@ 91: 91: 91: There were 4 NOTEs -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_31_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -220149,10 +220175,10 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 1.847 0.923 200.0 +91: Time: 0.050 0.025 199.1 91: (ns/day) (hour/ns) -91: Performance: 1.591 15.089 -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Performance: 58.247 0.412 +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_31_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -220170,15 +220196,15 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.052 0.026 199.8 +91: Time: 0.043 0.022 198.7 91: (ns/day) (hour/ns) -91: Performance: 56.709 0.423 +91: Performance: 68.053 0.353 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_31_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_31_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/31 (1250 ms) -91: [----------] 32 tests from SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest (6471 ms total) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/31 (668 ms) +91: [----------] 32 tests from SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest (12335 ms total) 91: 91: [----------] 1 test from SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest 91: [ RUN ] SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest.WithinTolerances/0 @@ -220207,7 +220233,7 @@ 91: 2 3 5 1.112 nm 1.000 nm 91: 91: There were 3 NOTEs -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModularPull_SimulatorComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread @@ -220241,10 +220267,10 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.044 0.022 199.6 +91: Time: 0.261 0.131 199.9 91: (ns/day) (hour/ns) -91: Performance: 66.286 0.362 -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Performance: 11.236 2.136 +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModularPull_SimulatorComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread @@ -220261,15 +220287,15 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.030 0.015 199.2 +91: Time: 0.084 0.042 199.5 91: (ns/day) (hour/ns) -91: Performance: 98.146 0.245 +91: Performance: 34.680 0.692 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModularPull_SimulatorComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModularPull_SimulatorComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest.WithinTolerances/0 (47 ms) -91: [----------] 1 test from SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest (47 ms total) +91: [ OK ] SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest.WithinTolerances/0 (276 ms) +91: [----------] 1 test from SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest (276 ms total) 91: 91: [----------] 1 test from SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest.WithinTolerances/0 @@ -220298,7 +220324,7 @@ 91: 2 3 5 1.112 nm 1.000 nm 91: 91: There were 3 NOTEs -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacyPull_SimulatorComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread @@ -220332,10 +220358,10 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.036 0.018 199.3 +91: Time: 0.060 0.030 199.3 91: (ns/day) (hour/ns) -91: Performance: 80.562 0.298 -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Performance: 49.086 0.489 +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacyPull_SimulatorComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread @@ -220352,20 +220378,20 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.033 0.016 199.7 +91: Time: 0.043 0.021 199.3 91: (ns/day) (hour/ns) -91: Performance: 89.637 0.268 +91: Performance: 68.331 0.351 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacyPull_SimulatorComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacyPull_SimulatorComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest.WithinTolerances/0 (45 ms) -91: [----------] 1 test from SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest (45 ms total) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest.WithinTolerances/0 (69 ms) +91: [----------] 1 test from SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest (69 ms total) 91: 91: [----------] Global test environment tear-down -91: [==========] 94 tests from 4 test suites ran. (17409 ms total) +91: [==========] 94 tests from 4 test suites ran. (36209 ms total) 91: [ PASSED ] 94 tests. -91/92 Test #91: MdrunSimulatorComparison .................. Passed 17.42 sec +91/92 Test #91: MdrunSimulatorComparison .................. Passed 36.25 sec test 92 Start 92: MdrunVirtualSiteTests @@ -220406,7 +220432,7 @@ 92: 92: 92: There were 4 NOTEs -92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +92: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Can not increase nstlist because an NVE ensemble is used 92: Update groups can not be used for this system because an incompatible virtual site type is used @@ -220437,23 +220463,23 @@ 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. 92: Average load imbalance: 2.0%. -92: The balanceable part of the MD step is 38%, load imbalance is computed from this. -92: Part of the total run time spent waiting due to load imbalance: 0.8%. +92: The balanceable part of the MD step is 43%, load imbalance is computed from this. +92: Part of the total run time spent waiting due to load imbalance: 0.9%. 92: 92: -92: NOTE: 49 % of the run time was spent communicating energies, +92: NOTE: 47 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.115 0.058 199.8 +92: Time: 0.033 0.016 198.9 92: (ns/day) (hour/ns) -92: Performance: 13.520 1.775 +92: Performance: 47.408 0.506 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: trr version: GMX_trn_file (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (67 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (32 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1_input.mdp]: @@ -220479,7 +220505,7 @@ 92: 92: 92: There were 4 NOTEs -92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +92: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Can not increase nstlist because an NVE ensemble is used 92: Update groups can not be used for this system because an incompatible virtual site type is used @@ -220509,23 +220535,23 @@ 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. -92: Average load imbalance: 5.6%. -92: The balanceable part of the MD step is 38%, load imbalance is computed from this. -92: Part of the total run time spent waiting due to load imbalance: 2.1%. +92: Average load imbalance: 4.1%. +92: The balanceable part of the MD step is 27%, load imbalance is computed from this. +92: Part of the total run time spent waiting due to load imbalance: 1.1%. 92: 92: -92: NOTE: 48 % of the run time was spent communicating energies, +92: NOTE: 47 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.029 0.015 199.3 +92: Time: 0.030 0.015 198.5 92: (ns/day) (hour/ns) -92: Performance: 52.667 0.456 +92: Performance: 51.100 0.470 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (24 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (30 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2_input.mdp]: @@ -220552,7 +220578,7 @@ 92: 92: 92: There were 4 NOTEs -92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +92: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Can not increase nstlist because an NVE ensemble is used 92: Update groups can not be used for this system because an incompatible virtual site type is used @@ -220582,23 +220608,23 @@ 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. -92: Average load imbalance: 1.5%. -92: The balanceable part of the MD step is 39%, load imbalance is computed from this. -92: Part of the total run time spent waiting due to load imbalance: 0.6%. +92: Average load imbalance: 4.8%. +92: The balanceable part of the MD step is 37%, load imbalance is computed from this. +92: Part of the total run time spent waiting due to load imbalance: 1.8%. 92: 92: 92: NOTE: 47 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.022 0.011 199.0 +92: Time: 0.026 0.013 198.3 92: (ns/day) (hour/ns) -92: Performance: 71.370 0.336 +92: Performance: 59.512 0.403 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (18 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (24 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]: @@ -220625,7 +220651,7 @@ 92: 92: 92: There were 4 NOTEs -92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +92: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Changing nstlist from 8 to 50, rlist from 0.713 to 0.805 92: @@ -220665,14 +220691,14 @@ 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.017 0.009 198.8 +92: Time: 0.025 0.012 198.2 92: (ns/day) (hour/ns) -92: Performance: 88.731 0.270 +92: Performance: 62.442 0.384 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (20 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (33 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]: @@ -220699,7 +220725,7 @@ 92: 92: 92: There were 4 NOTEs -92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +92: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Changing nstlist from 8 to 50, rlist from 0.713 to 0.805 92: @@ -220739,14 +220765,14 @@ 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.017 0.009 198.7 +92: Time: 0.027 0.014 198.5 92: (ns/day) (hour/ns) -92: Performance: 90.910 0.264 +92: Performance: 57.119 0.420 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (21 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (33 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]: @@ -220773,7 +220799,7 @@ 92: 92: 92: There were 4 NOTEs -92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +92: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Changing nstlist from 8 to 50, rlist from 0.713 to 0.805 92: @@ -220813,14 +220839,14 @@ 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.020 0.010 199.0 +92: Time: 0.024 0.012 198.1 92: (ns/day) (hour/ns) -92: Performance: 78.183 0.307 +92: Performance: 63.382 0.379 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (23 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (31 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6_input.mdp]: @@ -220852,7 +220878,7 @@ 92: 92: 92: There were 5 NOTEs -92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +92: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Changing nstlist from 8 to 50, rlist from 0.713 to 0.805 92: @@ -220888,18 +220914,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 48 % of the run time was spent communicating energies, +92: NOTE: 46 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.021 0.011 199.0 +92: Time: 0.022 0.011 198.4 92: (ns/day) (hour/ns) -92: Performance: 73.922 0.325 +92: Performance: 70.276 0.342 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (21 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (31 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7_input.mdp]: @@ -220931,7 +220957,7 @@ 92: 92: 92: There were 5 NOTEs -92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +92: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Changing nstlist from 8 to 50, rlist from 0.713 to 0.805 92: @@ -220967,18 +220993,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 49 % of the run time was spent communicating energies, +92: NOTE: 47 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.039 0.020 199.3 +92: Time: 0.026 0.013 198.5 92: (ns/day) (hour/ns) -92: Performance: 39.283 0.611 +92: Performance: 58.392 0.411 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (30 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (34 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8_input.mdp]: @@ -221010,7 +221036,7 @@ 92: 92: 92: There were 5 NOTEs -92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +92: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Changing nstlist from 8 to 50, rlist from 0.713 to 0.805 92: @@ -221046,18 +221072,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 47 % of the run time was spent communicating energies, +92: NOTE: 46 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.018 0.009 198.9 +92: Time: 0.022 0.011 198.0 92: (ns/day) (hour/ns) -92: Performance: 83.983 0.286 +92: Performance: 70.858 0.339 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (21 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (31 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9_input.mdp]: @@ -221084,7 +221110,7 @@ 92: 92: 92: There were 4 NOTEs -92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +92: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Can not increase nstlist because an NVE ensemble is used 92: Update groups can not be used for this system because an incompatible virtual site type is used @@ -221114,23 +221140,23 @@ 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. -92: Average load imbalance: 1.0%. -92: The balanceable part of the MD step is 37%, load imbalance is computed from this. -92: Part of the total run time spent waiting due to load imbalance: 0.4%. +92: Average load imbalance: 1.2%. +92: The balanceable part of the MD step is 39%, load imbalance is computed from this. +92: Part of the total run time spent waiting due to load imbalance: 0.5%. 92: 92: -92: NOTE: 47 % of the run time was spent communicating energies, +92: NOTE: 46 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.020 0.010 198.5 +92: Time: 0.022 0.011 198.1 92: (ns/day) (hour/ns) -92: Performance: 77.921 0.308 +92: Performance: 69.071 0.347 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (16 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (23 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10_input.mdp]: @@ -221156,7 +221182,7 @@ 92: 92: 92: There were 4 NOTEs -92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +92: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Can not increase nstlist because an NVE ensemble is used 92: Update groups can not be used for this system because an incompatible virtual site type is used @@ -221186,23 +221212,23 @@ 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. -92: Average load imbalance: 2.5%. -92: The balanceable part of the MD step is 42%, load imbalance is computed from this. -92: Part of the total run time spent waiting due to load imbalance: 1.0%. +92: Average load imbalance: 3.5%. +92: The balanceable part of the MD step is 41%, load imbalance is computed from this. +92: Part of the total run time spent waiting due to load imbalance: 1.4%. 92: 92: -92: NOTE: 46 % of the run time was spent communicating energies, +92: NOTE: 49 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.016 0.008 198.6 +92: Time: 0.056 0.028 199.4 92: (ns/day) (hour/ns) -92: Performance: 99.545 0.241 +92: Performance: 27.508 0.872 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (13 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (38 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 @@ -221231,7 +221257,7 @@ 92: 92: 92: There were 4 NOTEs -92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +92: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Changing nstlist from 8 to 50, rlist from 0.713 to 0.805 92: @@ -221267,18 +221293,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 48 % of the run time was spent communicating energies, +92: NOTE: 49 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.029 0.014 199.3 +92: Time: 0.129 0.065 199.6 92: (ns/day) (hour/ns) -92: Performance: 53.712 0.447 +92: Performance: 12.022 1.996 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (25 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (83 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13_input.mdp]: @@ -221305,7 +221331,7 @@ 92: 92: 92: There were 4 NOTEs -92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +92: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Changing nstlist from 8 to 50, rlist from 0.713 to 0.805 92: @@ -221345,14 +221371,14 @@ 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.033 0.017 199.4 +92: Time: 0.062 0.031 199.3 92: (ns/day) (hour/ns) -92: Performance: 46.291 0.518 +92: Performance: 25.113 0.956 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (27 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (55 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 @@ -221381,7 +221407,7 @@ 92: 92: 92: There were 4 NOTEs -92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +92: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Changing nstlist from 8 to 50, rlist from 0.713 to 0.805 92: @@ -221417,18 +221443,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 47 % of the run time was spent communicating energies, +92: NOTE: 46 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.016 0.008 198.7 +92: Time: 0.023 0.011 198.0 92: (ns/day) (hour/ns) -92: Performance: 96.584 0.248 +92: Performance: 68.002 0.353 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (18 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (30 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]: @@ -221455,7 +221481,7 @@ 92: 92: 92: There were 4 NOTEs -92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +92: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Changing nstlist from 8 to 50, rlist from 0.713 to 0.805 92: @@ -221495,14 +221521,14 @@ 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.015 0.007 198.6 +92: Time: 0.027 0.014 198.3 92: (ns/day) (hour/ns) -92: Performance: 103.990 0.231 +92: Performance: 57.411 0.418 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (18 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (34 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 @@ -221531,7 +221557,7 @@ 92: 92: 92: There were 4 NOTEs -92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +92: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Changing nstlist from 8 to 50, rlist from 0.713 to 0.805 92: @@ -221567,18 +221593,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 49 % of the run time was spent communicating energies, +92: NOTE: 47 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.039 0.020 199.5 +92: Time: 0.028 0.014 198.1 92: (ns/day) (hour/ns) -92: Performance: 39.441 0.609 +92: Performance: 54.998 0.436 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (33 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (35 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19_input.mdp]: @@ -221605,7 +221631,7 @@ 92: 92: 92: There were 4 NOTEs -92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +92: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Changing nstlist from 8 to 50, rlist from 0.713 to 0.805 92: @@ -221641,18 +221667,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 48 % of the run time was spent communicating energies, +92: NOTE: 47 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.041 0.021 199.5 +92: Time: 0.028 0.014 198.8 92: (ns/day) (hour/ns) -92: Performance: 37.802 0.635 +92: Performance: 56.094 0.428 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (31 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (42 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20_input.mdp]: @@ -221679,7 +221705,7 @@ 92: 92: 92: There were 4 NOTEs -92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +92: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Changing nstlist from 8 to 50, rlist from 0.713 to 0.805 92: @@ -221715,18 +221741,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 49 % of the run time was spent communicating energies, +92: NOTE: 47 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.052 0.026 199.7 +92: Time: 0.026 0.013 198.4 92: (ns/day) (hour/ns) -92: Performance: 29.893 0.803 +92: Performance: 59.534 0.403 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (39 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (35 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/22 @@ -221765,7 +221791,7 @@ 92: 92: 92: There were 4 NOTEs -92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +92: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Changing nstlist from 8 to 100, rlist from 0.729 to 0.81 92: @@ -221799,18 +221825,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 50 % of the run time was spent communicating energies, +92: NOTE: 46 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.275 0.138 199.9 +92: Time: 0.026 0.013 198.5 92: (ns/day) (hour/ns) -92: Performance: 5.654 4.245 +92: Performance: 58.978 0.407 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (152 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (43 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]: @@ -221837,7 +221863,7 @@ 92: 92: 92: There were 4 NOTEs -92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +92: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Changing nstlist from 8 to 100, rlist from 0.729 to 0.81 92: @@ -221875,14 +221901,14 @@ 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.018 0.009 198.3 +92: Time: 0.026 0.013 198.4 92: (ns/day) (hour/ns) -92: Performance: 86.382 0.278 +92: Performance: 59.128 0.406 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (24 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (42 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]: @@ -221909,7 +221935,7 @@ 92: 92: 92: There were 4 NOTEs -92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +92: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Changing nstlist from 8 to 100, rlist from 0.729 to 0.81 92: @@ -221943,18 +221969,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 46 % of the run time was spent communicating energies, +92: NOTE: 47 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.014 0.007 198.6 +92: Time: 0.027 0.014 198.5 92: (ns/day) (hour/ns) -92: Performance: 108.700 0.221 +92: Performance: 56.263 0.427 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.1-Debian_2025.1_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (24 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (42 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/31 @@ -221967,28 +221993,28 @@ 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/34 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 (0 ms) -92: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (679 ms total) +92: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (793 ms total) 92: 92: [----------] Global test environment tear-down -92: [==========] 37 tests from 2 test suites ran. (717 ms total) +92: [==========] 37 tests from 2 test suites ran. (876 ms total) 92: [ PASSED ] 37 tests. -92/92 Test #92: MdrunVirtualSiteTests ..................... Passed 0.73 sec +92/92 Test #92: MdrunVirtualSiteTests ..................... Passed 0.90 sec 100% tests passed, 0 tests failed out of 92 Label Time Summary: -GTest = 284.67 sec*proc (90 tests) -IntegrationTest = 159.00 sec*proc (29 tests) -MpiTest = 149.07 sec*proc (21 tests) -QuickGpuTest = 50.85 sec*proc (23 tests) -SlowGpuTest = 213.60 sec*proc (14 tests) -SlowTest = 121.16 sec*proc (14 tests) -UnitTest = 4.50 sec*proc (47 tests) +GTest = 505.84 sec*proc (90 tests) +IntegrationTest = 246.13 sec*proc (29 tests) +MpiTest = 283.21 sec*proc (21 tests) +QuickGpuTest = 65.56 sec*proc (23 tests) +SlowGpuTest = 391.16 sec*proc (14 tests) +SlowTest = 250.58 sec*proc (14 tests) +UnitTest = 9.13 sec*proc (47 tests) -Total Test time (real) = 165.54 sec +Total Test time (real) = 294.26 sec touch build-basic dh_testdir -LD_LIBRARY_PATH=/build/reproducible-path/gromacs-2025.1/build/mpi/lib /usr/bin/make -j42 -C build/mpi +LD_LIBRARY_PATH=/build/reproducible-path/gromacs-2025.1/build/mpi/lib /usr/bin/make -j20 -C build/mpi make[1]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/cmake -P /build/reproducible-path/gromacs-2025.1/build/mpi/CMakeFiles/VerifyGlobs.cmake /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.1 -B/build/reproducible-path/gromacs-2025.1/build/mpi --check-build-system CMakeFiles/Makefile.cmake 0 @@ -222002,21 +222028,19 @@ /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/mpi/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' @@ -222024,152 +222048,174 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.1-Debian_2025.1_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.1 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.1/build/mpi/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.1/build/mpi/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.1-1 -P /build/reproducible-path/gromacs-2025.1/cmake/gmxGenerateVersionInfoWithoutGit.cmake -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/errhandler.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/tmpi_malloc.cpp +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time 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src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/atomic.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/lock.cpp +/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY 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src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong 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src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr/xdr_array.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD 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src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvar.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 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src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/external/rpc_xdr && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr/xdr_array.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractsection.cpp.o -MF CMakeFiles/options.dir/abstractsection.cpp.o.d -o CMakeFiles/options.dir/abstractsection.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/abstractsection.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/bwt.c make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=0 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-Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/nonbonded_bench.cpp +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/gmx.cpp.o -MF CMakeFiles/gmx_objlib.dir/gmx.cpp.o.d -o CMakeFiles/gmx_objlib.dir/gmx.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/gmx.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/bwt.c +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +[ 0%] Built target release-version-info +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/basicoptions.cpp.o -MF CMakeFiles/options.dir/basicoptions.cpp.o.d -o CMakeFiles/options.dir/basicoptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/basicoptions.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/behaviorcollection.cpp.o -MF CMakeFiles/options.dir/behaviorcollection.cpp.o.d -o CMakeFiles/options.dir/behaviorcollection.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/behaviorcollection.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -MF CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o.d -o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/legacymodules.cpp -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvar.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/external/rpc_xdr && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr/xdr_float.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/coder.c -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvar_neuralnetworkcompute.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/dict.c +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/external/rpc_xdr && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr/xdr_stdio.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/fixpoint.c +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/huffman.c +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/huffmem.c +[ 2%] Built target thread_mpi cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoption.cpp.o -MF CMakeFiles/options.dir/filenameoption.cpp.o.d -o CMakeFiles/options.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/filenameoption.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvaratoms.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/lz77.c +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +[ 2%] Built target internal_rpc_xdr cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options && 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-I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/lib/tng_io.c +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/lib/md5.c make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 0%] Built target release-version-info -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/huffmem.c cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsvisitor.cpp.o -MF CMakeFiles/options.dir/optionsvisitor.cpp.o.d -o CMakeFiles/options.dir/optionsvisitor.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/optionsvisitor.cpp +[ 4%] Built target gmx_objlib +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -Wno-old-style-cast 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/timeunitmanager.cpp.o -MF CMakeFiles/options.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/timeunitmanager.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -MF CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/sparsematrix.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +[ 4%] Built target energyanalysis +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/treesupport.cpp.o -MF CMakeFiles/options.dir/treesupport.cpp.o.d -o CMakeFiles/options.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/treesupport.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +[ 4%] Built target lmfit_objlib +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong 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-I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/treesupport.cpp.o -MF CMakeFiles/options.dir/treesupport.cpp.o.d -o CMakeFiles/options.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/treesupport.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong 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CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_meta.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 0%] Built target internal_rpc_xdr cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_opes.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_opes.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_opes.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_opes.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_restraint.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +[ 4%] Built target mdrun_objlib cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_alchlambda.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_angles.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 2%] Built target thread_mpi cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_apath.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_combination.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/merge_sort.c cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/rle.c -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/tng_compress.c +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_gpath.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_neuralnetwork.cpp +[ 4%] Built target linearalgebra cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_protein.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +[ 4%] Built target scanner +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/output.cpp.o -MF CMakeFiles/pulling.dir/output.cpp.o.d -o CMakeFiles/pulling.dir/output.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/output.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC 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/build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_torchann.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/vals16.c cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_volmaps.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 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/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull_rotation.cpp.o -MF CMakeFiles/pulling.dir/pull_rotation.cpp.o.d -o CMakeFiles/pulling.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/pull_rotation.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -MF CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o.d -o CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/pullcoordexpressionparser.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 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-D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/xtc3.c -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o.d -o 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/pullutil.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarproxy_io.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarproxy_replicas.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 4%] Built target lmfit_objlib -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/lib/tng_io.c -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/lib/md5.c -[ 4%] Built target mdrun_objlib cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarproxy_system.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarproxy_tcl.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarproxy_volmaps.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/transformationcoordinate.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvars_memstream.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarscript.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarscript_commands.cpp @@ -222179,26 +222225,6 @@ cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarvalue.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/nr_jacobi.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 4%] Built target scanner -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 4%] Built target linearalgebra -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/output.cpp.o -MF CMakeFiles/pulling.dir/output.cpp.o.d -o CMakeFiles/pulling.dir/output.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/output.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull.cpp.o -MF CMakeFiles/pulling.dir/pull.cpp.o.d -o CMakeFiles/pulling.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/pull.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull_rotation.cpp.o -MF CMakeFiles/pulling.dir/pull_rotation.cpp.o.d -o CMakeFiles/pulling.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/pull_rotation.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -MF CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o.d -o CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/pullcoordexpressionparser.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/pullutil.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/transformationcoordinate.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 6%] Built target tng_io_obj -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 8%] Built target options -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 8%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend @@ -222208,20 +222234,20 @@ cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/decidegpuusage.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -MF CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o.d -o CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/decidesimulationworkload.cpp -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -MF CMakeFiles/taskassignment.dir/findallgputasks.cpp.o.d -o CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/findallgputasks.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/reportgpuusage.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -MF CMakeFiles/taskassignment.dir/resourcedivision.cpp.o.d -o CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/resourcedivision.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/andersentemperaturecoupling.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/taskassignment.cpp.o -MF CMakeFiles/taskassignment.dir/taskassignment.cpp.o.d -o CMakeFiles/taskassignment.dir/taskassignment.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/taskassignment.cpp +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/exceptions.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H 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-D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/gmxapi.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build +/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build +cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi && /usr/bin/mpicxx 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-Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/md.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/md.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/md.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/md.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/mdsignals.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include 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-I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -c 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-I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tpr.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong 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-I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/mdmodule.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include 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/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/mdsignals.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmx.dir/link.d CMakeFiles/gmx_objlib.dir/gmx.cpp.o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../bin/gmx_mpi ../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +[ 97%] Built target gmx cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include 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-I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC 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api/nblib/CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/transformations.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include 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/build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/conversions.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/util/setup.cpp.o -MF CMakeFiles/nblib.dir/util/setup.cpp.o.d -o CMakeFiles/nblib.dir/util/setup.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/util/setup.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmx.dir/link.d CMakeFiles/gmx_objlib.dir/gmx.cpp.o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../bin/gmx_mpi ../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 97%] Built target gmx cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi.dir/link.txt --verbose=1 /usr/bin/mpicxx -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,--dependency-file=CMakeFiles/gmxapi.dir/link.d -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libgmxapi_mpi.so.0 -o ../../lib/libgmxapi_mpi.so.0.4.0 CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o CMakeFiles/gmxapi.dir/cpp/context.cpp.o CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o CMakeFiles/gmxapi.dir/cpp/md.cpp.o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o CMakeFiles/gmxapi.dir/cpp/session.cpp.o CMakeFiles/gmxapi.dir/cpp/status.cpp.o CMakeFiles/gmxapi.dir/cpp/system.cpp.o CMakeFiles/gmxapi.dir/cpp/version.cpp.o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o ../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi && /usr/bin/cmake -E cmake_symlink_library ../../lib/libgmxapi_mpi.so.0.4.0 ../../lib/libgmxapi_mpi.so.0 ../../lib/libgmxapi_mpi.so @@ -223139,13 +223165,13 @@ cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/launch_0_2_1.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/launch_0_2_1.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/launch_0_2_1.cpp.o -c /build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp/launch_0_2_1.cpp +/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build +cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/module.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/module.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/module.cpp.o -c /build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp/module.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -MD -MT python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/sessionresources.cpp.o -MF CMakeFiles/gmxapi_extension_resources.dir/sessionresources.cpp.o.d -o CMakeFiles/gmxapi_extension_resources.dir/sessionresources.cpp.o -c /build/reproducible-path/gromacs-2025.1/python_packaging/sample_restraint/src/cpp/sessionresources.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/module.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/module.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/module.cpp.o -c /build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp/module.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/export_context.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/export_context.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/export_context.cpp.o -c /build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp/export_context.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/export_system.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/export_system.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/export_system.cpp.o -c /build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp/export_system.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/export_tprfile.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/export_tprfile.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/export_tprfile.cpp.o -c /build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi/src/cpp/export_tprfile.cpp @@ -223163,19 +223189,19 @@ make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 97%] Built target gmxapi_extension_resources /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/depend -/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/DependInfo.cmake "--color=" +/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build -/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -MD -MT python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/ensemblepotential.cpp.o -MF CMakeFiles/gmxapi_extension_ensemblepotential.dir/ensemblepotential.cpp.o.d -o CMakeFiles/gmxapi_extension_ensemblepotential.dir/ensemblepotential.cpp.o -c /build/reproducible-path/gromacs-2025.1/python_packaging/sample_restraint/src/cpp/ensemblepotential.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -MD -MT python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/nullpotential.cpp.o -MF CMakeFiles/gmxapi_extension_test.dir/nullpotential.cpp.o.d -o CMakeFiles/gmxapi_extension_test.dir/nullpotential.cpp.o -c /build/reproducible-path/gromacs-2025.1/python_packaging/sample_restraint/src/cpp/nullpotential.cpp +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -MD -MT python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/ensemblepotential.cpp.o -MF CMakeFiles/gmxapi_extension_ensemblepotential.dir/ensemblepotential.cpp.o.d -o CMakeFiles/gmxapi_extension_ensemblepotential.dir/ensemblepotential.cpp.o -c /build/reproducible-path/gromacs-2025.1/python_packaging/sample_restraint/src/cpp/ensemblepotential.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/cmake -P CMakeFiles/gmxapi_extension_test.dir/cmake_clean_target.cmake cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi_extension_test.dir/link.txt --verbose=1 /usr/bin/ar qc ../../../../lib/libgmxapi_extension_test.a CMakeFiles/gmxapi_extension_test.dir/nullpotential.cpp.o @@ -223218,10 +223244,10 @@ cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/samples && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -MF CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o.d -o CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/samples/methane-water-integration.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/samples && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -MF CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o.d -o CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/samples/argon-forces-integration.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/samples && /usr/bin/cmake -E cmake_link_script CMakeFiles/argon-forces-integration.dir/link.txt --verbose=1 @@ -223235,156 +223261,164 @@ make[2]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.1/build/mpi/CMakeFiles 0 make[1]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -/usr/bin/make -j42 -C build/mpi-dp +/usr/bin/make -j20 -C build/mpi-dp make[1]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.1 -B/build/reproducible-path/gromacs-2025.1/build/mpi-dp --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.1/build/mpi-dp/CMakeFiles /build/reproducible-path/gromacs-2025.1/build/mpi-dp//CMakeFiles/progress.marks /usr/bin/make -f CMakeFiles/Makefile2 all make[2]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend -/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend +/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/parser.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/scanner.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.1-Debian_2025.1_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.1 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.1/build/mpi-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.1/build/mpi-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.1-1 -P /build/reproducible-path/gromacs-2025.1/cmake/gmxGenerateVersionInfoWithoutGit.cmake -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/parser.cpp -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/errhandler.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/scanner.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/tmpi_malloc.cpp -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/atomic.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast 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-funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/atomic.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/bwt.c +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -MF CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o.d -o CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/lmfit/lmmin.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/external/rpc_xdr && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr/xdr.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/lock.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/coder.c +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -MF CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o.d -o CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/lmfit/lmmin.cpp +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/bwt.c make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/external/rpc_xdr && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr/xdr_array.cpp +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/pthreads.cpp -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include 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/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvar_neuralnetworkcompute.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractsection.cpp.o -MF CMakeFiles/options.dir/abstractsection.cpp.o.d -o CMakeFiles/options.dir/abstractsection.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/abstractsection.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/basicoptions.cpp.o -MF CMakeFiles/options.dir/basicoptions.cpp.o.d -o CMakeFiles/options.dir/basicoptions.cpp.o -c 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/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/huffmem.c +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/lz77.c +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/merge_sort.c +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractoption.cpp.o -MF CMakeFiles/options.dir/abstractoption.cpp.o.d -o CMakeFiles/options.dir/abstractoption.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/abstractoption.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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/build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/energyterm.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/huffmem.c +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +[ 0%] Built target internal_rpc_xdr +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include 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'/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT 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/build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/lz77.c +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/rle.c +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/tng_compress.c 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-DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/basicoptions.cpp.o -MF CMakeFiles/options.dir/basicoptions.cpp.o.d -o CMakeFiles/options.dir/basicoptions.cpp.o -c 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-I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/gmx.cpp.o -MF CMakeFiles/gmx_objlib.dir/gmx.cpp.o.d -o CMakeFiles/gmx_objlib.dir/gmx.cpp.o -c 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/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/warnmalloc.c +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/widemuldiv.c +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/xtc2.c +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/xtc3.c +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -g -O2 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -MF CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o.d -o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/legacymodules.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/mtf.c +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o.d -o 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-Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoption.cpp.o -MF CMakeFiles/options.dir/filenameoption.cpp.o.d -o CMakeFiles/options.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/filenameoption.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvaratoms.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options.dir/filenameoptionmanager.cpp.o.d -o CMakeFiles/options.dir/filenameoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/filenameoptionmanager.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/rle.c make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -[ 0%] Built target release-version-info -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_abf.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/options.cpp.o -MF CMakeFiles/options.dir/options.cpp.o.d -o CMakeFiles/options.dir/options.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/options.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abmd.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abmd.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abmd.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_abmd.cpp +[ 0%] Built target energyanalysis cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsassigner.cpp.o -MF CMakeFiles/options.dir/optionsassigner.cpp.o.d -o CMakeFiles/options.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/optionsassigner.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +[ 0%] Built target gmx_objlib cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsection.cpp.o -MF CMakeFiles/options.dir/optionsection.cpp.o.d -o CMakeFiles/options.dir/optionsection.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/optionsection.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/tng_compress.c cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsvisitor.cpp.o -MF CMakeFiles/options.dir/optionsvisitor.cpp.o.d -o CMakeFiles/options.dir/optionsvisitor.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/optionsvisitor.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +[ 0%] Built target lmfit_objlib cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/timeunitmanager.cpp.o -MF CMakeFiles/options.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/timeunitmanager.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/vals16.c +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -MF CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/sparsematrix.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/treesupport.cpp.o -MF CMakeFiles/options.dir/treesupport.cpp.o.d -o CMakeFiles/options.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/treesupport.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_abf.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abmd.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abmd.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abmd.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_abmd.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_alb.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/warnmalloc.c -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -[ 0%] Built target internal_rpc_xdr -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/widemuldiv.c -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/xtc2.c -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/xtc3.c cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_histogram.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/treesupport.cpp.o -MF CMakeFiles/options.dir/treesupport.cpp.o.d -o CMakeFiles/options.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/treesupport.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/lib/tng_io.c -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/lib/md5.c +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +[ 0%] Built target mdrun_objlib cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_histogram_reweight_amd.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_meta.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_opes.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_opes.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_opes.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_opes.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_restraint.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp.cpp -[ 0%] Built target thread_mpi cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_alchlambda.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_angles.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_apath.cpp @@ -223395,25 +223429,36 @@ cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_neuralnetwork.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_protein.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +[ 0%] Built target linearalgebra +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/output.cpp.o -MF CMakeFiles/pulling.dir/output.cpp.o.d -o CMakeFiles/pulling.dir/output.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/output.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_rotations.cpp -[ 0%] Built target gmx_objlib cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_torchann.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_torchann.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_torchann.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_torchann.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +[ 0%] Built target scanner +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull.cpp.o -MF CMakeFiles/pulling.dir/pull.cpp.o.d -o CMakeFiles/pulling.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/pull.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_volmaps.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvardeps.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvargrid.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -[ 0%] Built target lmfit_objlib cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarmodule.cpp -[ 0%] Built target energyanalysis cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarparams.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull_rotation.cpp.o -MF CMakeFiles/pulling.dir/pull_rotation.cpp.o.d -o CMakeFiles/pulling.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/pull_rotation.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +[ 0%] Built target tng_io_obj +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -MF CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o.d -o CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/pullcoordexpressionparser.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarparse.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarproxy.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -[ 0%] Built target mdrun_objlib +[ 0%] Built target options cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarproxy_io.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarproxy_replicas.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarproxy_system.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/pullutil.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarproxy_tcl.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarproxy_volmaps.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvars_memstream.cpp @@ -223424,51 +223469,34 @@ cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvartypes.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarvalue.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/nr_jacobi.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -[ 0%] Built target scanner -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -[ 0%] Built target linearalgebra -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/output.cpp.o -MF CMakeFiles/pulling.dir/output.cpp.o.d -o CMakeFiles/pulling.dir/output.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/output.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull.cpp.o -MF CMakeFiles/pulling.dir/pull.cpp.o.d -o CMakeFiles/pulling.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/pull.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull_rotation.cpp.o -MF CMakeFiles/pulling.dir/pull_rotation.cpp.o.d -o CMakeFiles/pulling.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/pull_rotation.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -MF CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o.d -o CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/pullcoordexpressionparser.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/pullutil.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/transformationcoordinate.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -[ 0%] Built target tng_io_obj -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' [ 0%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend -/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build -/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/decidegpuusage.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -MF CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o.d -o CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/decidesimulationworkload.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -MF CMakeFiles/taskassignment.dir/findallgputasks.cpp.o.d -o CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/findallgputasks.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/reportgpuusage.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -MF CMakeFiles/taskassignment.dir/resourcedivision.cpp.o.d -o CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/resourcedivision.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/taskassignment.cpp.o -MF CMakeFiles/taskassignment.dir/taskassignment.cpp.o.d -o CMakeFiles/taskassignment.dir/taskassignment.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/taskassignment.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include 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src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/usergpuids.cpp.o -MF CMakeFiles/taskassignment.dir/usergpuids.cpp.o.d -o CMakeFiles/taskassignment.dir/usergpuids.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/usergpuids.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include 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-D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/andersentemperaturecoupling.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include 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/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/reportgpuusage.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include 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/build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/compositesimulatorelement.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -MF CMakeFiles/taskassignment.dir/resourcedivision.cpp.o.d -o CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/resourcedivision.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H 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/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/usergpuids.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include 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/build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/energydata.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include 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/build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/expandedensembleelement.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/firstorderpressurecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/firstorderpressurecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/firstorderpressurecoupling.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/firstorderpressurecoupling.cpp @@ -223483,16 +223511,14 @@ cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/pullelement.cpp.o -MF CMakeFiles/modularsimulator.dir/pullelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/pullelement.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/pullelement.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/referencetemperaturemanager.cpp.o -MF CMakeFiles/modularsimulator.dir/referencetemperaturemanager.cpp.o.d -o CMakeFiles/modularsimulator.dir/referencetemperaturemanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/referencetemperaturemanager.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/signallers.cpp.o -MF CMakeFiles/modularsimulator.dir/signallers.cpp.o.d -o CMakeFiles/modularsimulator.dir/signallers.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/signallers.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +[ 0%] Built target taskassignment cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/velocityscalingtemperaturecoupling.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -[ 0%] Built target options -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -[ 0%] Built target taskassignment -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' [ 4%] Built target colvars_objlib make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' [ 6%] Built target modularsimulator @@ -224320,47 +224346,50 @@ make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' [ 95%] Built target libgromacs /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend -/usr/bin/make -f 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/build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/nblib /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/nblib /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp 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-Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/resourceassignment.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include 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/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/context.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/resourceassignment.cpp /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 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-Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/context.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/context.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/context.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/context.cpp +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include 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'/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/md.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/md.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/md.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/md.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/mdmodule.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include 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-funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/box.cpp.o -MF CMakeFiles/nblib.dir/box.cpp.o.d -o CMakeFiles/nblib.dir/box.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/box.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include 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/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/mdsignals.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/box.cpp.o -MF CMakeFiles/nblib.dir/box.cpp.o.d -o CMakeFiles/nblib.dir/box.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/box.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/interactions.cpp.o -MF CMakeFiles/nblib.dir/interactions.cpp.o.d -o CMakeFiles/nblib.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/interactions.cpp cd 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particlesequencer.cpp.o -MF CMakeFiles/nblib.dir/particlesequencer.cpp.o.d -o CMakeFiles/nblib.dir/particlesequencer.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/particlesequencer.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -MF CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o.d -o CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/nbnxmsetuphelpers.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tpr.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particlesequencer.cpp.o -MF CMakeFiles/nblib.dir/particlesequencer.cpp.o.d -o CMakeFiles/nblib.dir/particlesequencer.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/particlesequencer.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particletype.cpp.o -MF CMakeFiles/nblib.dir/particletype.cpp.o.d -o CMakeFiles/nblib.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/particletype.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/simulationstate.cpp.o -MF CMakeFiles/nblib.dir/simulationstate.cpp.o.d -o CMakeFiles/nblib.dir/simulationstate.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/simulationstate.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/topologyhelpers.cpp.o -MF CMakeFiles/nblib.dir/topologyhelpers.cpp.o.d -o CMakeFiles/nblib.dir/topologyhelpers.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/topologyhelpers.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmx.dir/link.d CMakeFiles/gmx_objlib.dir/gmx.cpp.o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../bin/gmx_mpi_d ../../lib/libgromacs_mpi_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +[ 95%] Built target gmx cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/topology.cpp.o -MF CMakeFiles/nblib.dir/topology.cpp.o.d -o CMakeFiles/nblib.dir/topology.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/topology.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/tpr.cpp.o -MF CMakeFiles/nblib.dir/tpr.cpp.o.d -o CMakeFiles/nblib.dir/tpr.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tpr.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/virials.cpp.o -MF CMakeFiles/nblib.dir/virials.cpp.o.d -o CMakeFiles/nblib.dir/virials.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/virials.cpp @@ -224369,9 +224398,6 @@ cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/conversions.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/convertGmxToNblib.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/util/setup.cpp.o -MF CMakeFiles/nblib.dir/util/setup.cpp.o.d -o CMakeFiles/nblib.dir/util/setup.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/util/setup.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmx.dir/link.d CMakeFiles/gmx_objlib.dir/gmx.cpp.o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../bin/gmx_mpi_d ../../lib/libgromacs_mpi_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -[ 95%] Built target gmx cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi.dir/link.txt --verbose=1 /usr/bin/mpicxx -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,--dependency-file=CMakeFiles/gmxapi.dir/link.d -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libgmxapi_mpi_d.so.0 -o ../../lib/libgmxapi_mpi_d.so.0.4.0 CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o CMakeFiles/gmxapi.dir/cpp/context.cpp.o CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o CMakeFiles/gmxapi.dir/cpp/md.cpp.o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o CMakeFiles/gmxapi.dir/cpp/session.cpp.o CMakeFiles/gmxapi.dir/cpp/status.cpp.o CMakeFiles/gmxapi.dir/cpp/system.cpp.o CMakeFiles/gmxapi.dir/cpp/version.cpp.o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o ../../lib/libgromacs_mpi_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi && /usr/bin/cmake -E cmake_symlink_library ../../lib/libgmxapi_mpi_d.so.0.4.0 ../../lib/libgmxapi_mpi_d.so.0 ../../lib/libgmxapi_mpi_d.so @@ -224407,7 +224433,7 @@ make[2]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.1/build/mpi-dp/CMakeFiles 0 make[1]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -LD_LIBRARY_PATH=/build/reproducible-path/gromacs-2025.1/build/mpi/lib /usr/bin/make -j42 -C build/mpi tests +LD_LIBRARY_PATH=/build/reproducible-path/gromacs-2025.1/build/mpi/lib /usr/bin/make -j20 -C build/mpi tests make[1]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/cmake -P /build/reproducible-path/gromacs-2025.1/build/mpi/CMakeFiles/VerifyGlobs.cmake /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.1 -B/build/reproducible-path/gromacs-2025.1/build/mpi --check-build-system CMakeFiles/Makefile.cmake 0 @@ -224419,130 +224445,130 @@ /usr/bin/make -f CMakeFiles/Makefile2 CMakeFiles/tests.dir/all make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend -/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend +/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/mpi/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend -cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend -/usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/external/googletest/googletest /build/reproducible-path/gromacs-2025.1/build/mpi/src/external/googletest/googletest/CMakeFiles/gtest.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.1-Debian_2025.1_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.1 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.1/build/mpi/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.1/build/mpi/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.1-1 -P /build/reproducible-path/gromacs-2025.1/cmake/gmxGenerateVersionInfoWithoutGit.cmake +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -/usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/external/googletest/googletest && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -Dgtest_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -I/build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -MD -MT src/external/googletest/googletest/CMakeFiles/gtest.dir/src/gtest-all.cc.o -MF CMakeFiles/gtest.dir/src/gtest-all.cc.o.d -o CMakeFiles/gtest.dir/src/gtest-all.cc.o -c /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/src/gtest-all.cc -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build +cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. +make[4]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -make[4]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 0%] Built target lmfit_objlib -[ 0%] Built target release-version-info -[ 0%] Built target internal_rpc_xdr -[ 1%] Built target gmx_objlib -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +cd /build/reproducible-path/gromacs-2025.1 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.1-Debian_2025.1_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.1 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.1/build/mpi/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.1/build/mpi/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.1-1 -P /build/reproducible-path/gromacs-2025.1/cmake/gmxGenerateVersionInfoWithoutGit.cmake +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +[ 1%] Built target gmx_objlib +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build +[ 1%] Built target internal_rpc_xdr make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +[ 1%] Built target scanner +[ 2%] Built target tng_io_obj +[ 4%] Built target thread_mpi +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend +[ 4%] Built target lmfit_objlib +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend +[ 4%] Built target release-version-info +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/external/googletest/googletest /build/reproducible-path/gromacs-2025.1/build/mpi/src/external/googletest/googletest/CMakeFiles/gtest.dir/DependInfo.cmake "--color=" +[ 4%] Built target linearalgebra +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +/usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/external/googletest/googletest && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -Dgtest_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -I/build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -MD -MT src/external/googletest/googletest/CMakeFiles/gtest.dir/src/gtest-all.cc.o -MF CMakeFiles/gtest.dir/src/gtest-all.cc.o.d -o CMakeFiles/gtest.dir/src/gtest-all.cc.o -c /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/src/gtest-all.cc +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 4%] Built target energyanalysis -[ 4%] Built target thread_mpi -[ 4%] Built target scanner -[ 4%] Built target linearalgebra -[ 4%] Built target tng_io_obj -[ 4%] Built target mdrun_objlib -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend -[ 5%] Built target options make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" +make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 8%] Built target colvars_objlib make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 8%] Built target pulling +[ 4%] Built target energyanalysis +[ 4%] Built target mdrun_objlib +[ 6%] Built target colvars_objlib +[ 6%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend +[ 8%] Built target options /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" @@ -224570,11 +224596,11 @@ make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 60%] Built target libgromacs /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend -/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend -/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" @@ -224588,30 +224614,57 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -/usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/tests && /build/reproducible-path/gromacs-2025.1/build/mpi/bin/gmx_mpi -quiet grompp -f /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/tests/grompp.mdp -c /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro -p /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.top -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build -/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +/usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/tests && /build/reproducible-path/gromacs-2025.1/build/mpi/bin/gmx_mpi -quiet grompp -f /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/tests/grompp.mdp -c /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro -p /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.top [ 60%] Built target gmxapi /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/DependInfo.cmake "--color=" [ 61%] Built target nblib /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +make[4]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build +[ 61%] Built target gmxapi_extension_resources +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/depend +make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/DependInfo.cmake "--color=" +[ 61%] Built target argon-forces-integration +[ 61%] Built target methane-water-integration +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +make[4]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +[ 61%] Built target gmxapi_extension_ensemblepotential Generating 1-4 interactions: fudge = 0.5 Number of degrees of freedom in T-Coupling group rest is 9.00 The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -224628,7 +224681,7 @@ There were 2 NOTEs -Setting the LD random seed to -151154889 +Setting the LD random seed to 1308581631 Generated 3 of the 3 non-bonded parameter combinations @@ -224651,76 +224704,49 @@ This run will generate roughly 0 Mb of data make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 61%] Built target gmxapi_extension_spc2_water_box -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -make[4]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build'. -make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 61%] Built target argon-forces-integration -[ 61%] Built target gmxapi_extension_resources -[ 61%] Built target methane-water-integration -/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -make[4]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 61%] Built target gmxapi_extension_ensemblepotential cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/external/googletest/googletest && /usr/bin/cmake -E cmake_link_script CMakeFiles/gtest.dir/link.txt --verbose=1 /usr/bin/mpicxx -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,--dependency-file=CMakeFiles/gtest.dir/link.d -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libgtest.so.1.13.0 -o ../../../../lib/libgtest.so.1.13.0 "CMakeFiles/gtest.dir/src/gtest-all.cc.o" cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/external/googletest/googletest && /usr/bin/cmake -E cmake_symlink_library ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgtest.so make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 61%] Built target gtest /usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest_main.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest_main.dir/depend -/usr/bin/make -f src/external/googletest/googlemock/CMakeFiles/gmock.dir/build.make src/external/googletest/googlemock/CMakeFiles/gmock.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/external/googletest/googletest /build/reproducible-path/gromacs-2025.1/build/mpi/src/external/googletest/googletest/CMakeFiles/gtest_main.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/external/googletest/googlemock/CMakeFiles/gmock.dir/build.make src/external/googletest/googlemock/CMakeFiles/gmock.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/external/googletest/googlemock /build/reproducible-path/gromacs-2025.1/build/mpi/src/external/googletest/googlemock/CMakeFiles/gmock.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -/usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest_main.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest_main.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/external/googletest/googletest && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -Dgtest_main_EXPORTS -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -MD -MT src/external/googletest/googletest/CMakeFiles/gtest_main.dir/src/gtest_main.cc.o -MF CMakeFiles/gtest_main.dir/src/gtest_main.cc.o.d -o CMakeFiles/gtest_main.dir/src/gtest_main.cc.o -c /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/src/gtest_main.cc -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/external/googletest/googlemock/CMakeFiles/gmock.dir/build.make src/external/googletest/googlemock/CMakeFiles/gmock.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/external/googletest/googlemock && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_CAN_STREAM_RESULTS=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -D_GNU_SOURCE=1 -Dgmock_EXPORTS -I/build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -I/build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -Wno-deprecated-copy -MD -MT src/external/googletest/googlemock/CMakeFiles/gmock.dir/src/gmock-all.cc.o -MF CMakeFiles/gmock.dir/src/gmock-all.cc.o.d -o CMakeFiles/gmock.dir/src/gmock-all.cc.o -c /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/src/gmock-all.cc +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +/usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest_main.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest_main.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/external/googletest/googletest && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -Dgtest_main_EXPORTS -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -MD -MT src/external/googletest/googletest/CMakeFiles/gtest_main.dir/src/gtest_main.cc.o -MF CMakeFiles/gtest_main.dir/src/gtest_main.cc.o.d -o CMakeFiles/gtest_main.dir/src/gtest_main.cc.o -c /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/src/gtest_main.cc cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/external/googletest/googletest && /usr/bin/cmake -E cmake_link_script CMakeFiles/gtest_main.dir/link.txt --verbose=1 /usr/bin/mpicxx -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,--dependency-file=CMakeFiles/gtest_main.dir/link.d -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libgtest_main.so.1.13.0 -o ../../../../lib/libgtest_main.so.1.13.0 CMakeFiles/gtest_main.dir/src/gtest_main.cc.o ../../../../lib/libgtest.so.1.13.0 cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/external/googletest/googletest && /usr/bin/cmake -E cmake_symlink_library ../../../../lib/libgtest_main.so.1.13.0 ../../../../lib/libgtest_main.so.1.13.0 ../../../../lib/libgtest_main.so make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 61%] Built target gtest_main /usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/depend -/usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -I/build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/tests -I/build/reproducible-path/gromacs-2025.1/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fvisibility=hidden -MD -MT python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/test_bounding_restraint.cpp.o -MF CMakeFiles/gmxapi_extension_bounding-test.dir/test_bounding_restraint.cpp.o.d -o CMakeFiles/gmxapi_extension_bounding-test.dir/test_bounding_restraint.cpp.o -c /build/reproducible-path/gromacs-2025.1/python_packaging/sample_restraint/tests/test_bounding_restraint.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -I/build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/tests -I/build/reproducible-path/gromacs-2025.1/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fvisibility=hidden -MD -MT python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/test_histogram.cpp.o -MF CMakeFiles/gmxapi_extension_histogram-test.dir/test_histogram.cpp.o.d -o CMakeFiles/gmxapi_extension_histogram-test.dir/test_histogram.cpp.o -c /build/reproducible-path/gromacs-2025.1/python_packaging/sample_restraint/tests/test_histogram.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi_extension_histogram-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi_extension_bounding-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxapi_extension_histogram-test.dir/link.d "CMakeFiles/gmxapi_extension_histogram-test.dir/test_histogram.cpp.o" -o ../../../bin/gmxapi_extension_histogram-test ../../../lib/libgmxapi_extension_ensemblepotential.a ../../../lib/libgtest_main.so.1.13.0 ../../../lib/libgmxapi_extension_resources.a ../../../lib/libgmxapi_mpi.so.0.4.0 ../../../lib/libgtest.so.1.13.0 -Wl,-rpath-link,/build/reproducible-path/gromacs-2025.1/build/mpi/lib make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 61%] Built target gmxapi_extension_histogram-test -cd /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi_extension_bounding-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxapi_extension_bounding-test.dir/link.d "CMakeFiles/gmxapi_extension_bounding-test.dir/test_bounding_restraint.cpp.o" -o ../../../bin/gmxapi_extension_bounding-test ../../../lib/libgmxapi_extension_ensemblepotential.a ../../../lib/libgtest_main.so.1.13.0 ../../../lib/libgmxapi_extension_resources.a ../../../lib/libgmxapi_mpi.so.0.4.0 ../../../lib/libgtest.so.1.13.0 -Wl,-rpath-link,/build/reproducible-path/gromacs-2025.1/build/mpi/lib make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 62%] Built target gmxapi_extension_bounding-test @@ -224769,502 +224795,650 @@ [ 64%] Built target testutils /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/depend /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/build.make api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/depend -/usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-test.dir/depend -/usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/depend -/usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/depend -/usr/bin/make -f src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build.make src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/depend +/usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/testutils/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/testutils/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/testutils/tests/CMakeFiles/testutils-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/depend -/usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/depend -/usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/depend +/usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/testutils/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/testutils/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-test.dir/depend +/usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/depend +/usr/bin/make -f src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build.make src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && 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src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/depend -/usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/depend +/usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/depend +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +/usr/bin/make -f api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/build.make api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" 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-I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/energycomparison.cpp +/usr/bin/make -f 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directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/colvars/tests /build/reproducible-path/gromacs-2025.1/build/mpi 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/build/reproducible-path/gromacs-2025.1/api/nblib/tests/testsystems.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/mdspan/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdspan/tests 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-I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/energyreader.cpp -/usr/bin/make -f api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/build.make api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/build +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include 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directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem 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-MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/alignedallocator.cpp.o -MF CMakeFiles/utility-test.dir/alignedallocator.cpp.o.d -o CMakeFiles/utility-test.dir/alignedallocator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/alignedallocator.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -/usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-test.dir/build +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include 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/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD 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-I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/qmmm/tests/qmmmforceprovider.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection 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-I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem 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-I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem 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-DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask128.cpp.o -MF CMakeFiles/utility-test.dir/bitmask128.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask128.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/bitmask128.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include 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-I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/qmmm/tests/qmmm.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/densityfitting/tests/densityfittingforceprovider.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -P CMakeFiles/mdrun_test_infrastructure.dir/cmake_clean_target.cmake +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun_test_infrastructure.dir/link.txt --verbose=1 +/usr/bin/ar qc ../../../../lib/libmdrun_test_infrastructure.a CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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/build/reproducible-path/gromacs-2025.1/src/testutils/tests/mpitest.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/nnpot/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/build.make src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o -MF CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o.d -o CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp -/usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/nnpot/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/nnpot/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o -MF CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o.d -o CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/tests/nnpot.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/plumed/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/plumed_applied_forces-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/plumed_applied_forces-test.dir/link.d "CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o" "CMakeFiles/plumed_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/plumed_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +[ 65%] Built target plumed_applied_forces-test +/usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src 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-isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o -MF CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o.d -o CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/testsystems.cpp -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/mpicxx 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src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -MF CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o.d -o CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/calc_verletbuf.cpp -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/densityfitting/tests/densityfitting.cpp -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/qmmm/tests/qmmminputgenerator.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" 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nblib_test_infrastructure +/usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/plumed/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o -MF CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o.d -o CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/plumed/tests/plumedOptions.cpp -/usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make 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/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +/usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include 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/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem 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"CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/qmmm_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +[ 65%] Built target qmmm_applied_forces-test +/usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx 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-isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o -MF CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o.d -o CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/physicalnodecommunicator_mpi.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build -/usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/electricfield.cpp.o -MF CMakeFiles/applied_forces-test.dir/electricfield.cpp.o.d -o CMakeFiles/applied_forces-test.dir/electricfield.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/tests/electricfield.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/nbnxm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem 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CMakeFiles/nbnxm-test.dir/exclusions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/tests/exclusions.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrog.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrog.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrog.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/leapfrog.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem 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-I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/colvars/tests/colvarspreprocessor.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/awh-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/applied_forces-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/awh-test.dir/link.d "CMakeFiles/awh-test.dir/awh_setup.cpp.o" "CMakeFiles/awh-test.dir/bias.cpp.o" "CMakeFiles/awh-test.dir/biasgrid.cpp.o" "CMakeFiles/awh-test.dir/biassharing.cpp.o" "CMakeFiles/awh-test.dir/biasstate.cpp.o" "CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o" "CMakeFiles/awh-test.dir/friction_metric.cpp.o" "CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/awh-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/applied_forces-test.dir/link.d "CMakeFiles/applied_forces-test.dir/electricfield.cpp.o" "CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/applied_forces-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +[ 65%] Built target applied_forces-test +/usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include 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-I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem 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'/build/reproducible-path/gromacs-2025.1/build/mpi' -/usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build -/usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build +cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -/usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build +/usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/nbnxm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src 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/build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/colvars/tests/colvarsforceprovider.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/nbnxm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include 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"CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/density_fitting_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +[ 66%] Built target density_fitting_applied_forces-test +/usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake 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-I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/domdec/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include 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'/build/reproducible-path/gromacs-2025.1/build/mpi' +[ 66%] Built target onlinehelp-test-shared +/usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gpu_utils/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +/usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make 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-Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o -MF CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/tests/devicetransfers.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/testutils-test.dir/link.d "CMakeFiles/testutils-test.dir/interactivetest.cpp.o" "CMakeFiles/testutils-test.dir/naming.cpp.o" "CMakeFiles/testutils-test.dir/refdata_tests.cpp.o" "CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o" "CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o" "CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +[ 66%] Built target testutils-test +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/nbnxm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/tests/simd_energy_accumulator.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o -MF CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gpu_utils/tests/gpueventsynchronizer.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/colvars_applied_forces-test.dir/link.d "CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o" 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-Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o -MF CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o.d -o CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/arrayrefwithpadding.cpp -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdtypes/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem 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-I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem 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/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/boxmatrix.cpp.o -MF CMakeFiles/math-test.dir/boxmatrix.cpp.o.d -o CMakeFiles/math-test.dir/boxmatrix.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/boxmatrix.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/fft-test.dir/link.d "CMakeFiles/fft-test.dir/fft.cpp.o" "CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fft-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 64%] Built target nbnxm-gpu-test -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include 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-Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/qmmm/tests/qmmmoptions.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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../../../../bin/restraintpotential-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +[ 69%] Built target fft-test +/usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include 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-I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection 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-I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o -MF CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o.d -o CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/tests/abstractoptionstorage.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdlib-test.dir/link.d "CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o" "CMakeFiles/mdlib-test.dir/calcvir.cpp.o" "CMakeFiles/mdlib-test.dir/constr.cpp.o" 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/terminationhelper.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/testutils-mpi-test.dir/link.d "CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o" "CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-mpi-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 +[ 70%] Built target mdlib-test +/usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 64%] Built target testutils-mpi-test -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/domdec/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/domdec/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c 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-I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/com.cpp.o -MF CMakeFiles/pbcutil-test.dir/com.cpp.o.d -o CMakeFiles/pbcutil-test.dir/com.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/tests/com.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/pbcutil/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/mshift.cpp.o -MF CMakeFiles/pbcutil-test.dir/mshift.cpp.o.d -o CMakeFiles/pbcutil-test.dir/mshift.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/tests/mshift.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/plumed_applied_forces-test.dir/link.d "CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o" "CMakeFiles/plumed_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/plumed_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 64%] Built target plumed_applied_forces-test -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser 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-I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest 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-I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem 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-I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem 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../../../../lib/libmdrunutility-test-shared.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/applied_forces-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/topology/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask128.cpp.o -MF CMakeFiles/utility-test.dir/bitmask128.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask128.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/bitmask128.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/cstringutil.cpp.o -MF CMakeFiles/utility-test.dir/cstringutil.cpp.o.d -o CMakeFiles/utility-test.dir/cstringutil.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/cstringutil.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/taskassignment-test.dir/link.d "CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o" "CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o ../CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o ../CMakeFiles/taskassignment.dir/findallgputasks.cpp.o ../CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o ../CMakeFiles/taskassignment.dir/resourcedivision.cpp.o ../CMakeFiles/taskassignment.dir/taskassignment.cpp.o ../CMakeFiles/taskassignment.dir/usergpuids.cpp.o -o ../../../../bin/taskassignment-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +[ 70%] Built target mdrunutility-test-shared +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/filenameoption.cpp.o -MF CMakeFiles/options-test.dir/filenameoption.cpp.o.d -o CMakeFiles/options-test.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/tests/filenameoption.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/hardware/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nbnxm-test.dir/link.d "CMakeFiles/nbnxm-test.dir/exclusions.cpp.o" "CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o" 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-I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/applied_forces-test.dir/link.d "CMakeFiles/applied_forces-test.dir/electricfield.cpp.o" "CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/applied_forces-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +[ 72%] Built target nbnxm-test +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o.d -o CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/tests/filenameoptionmanager.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/path.cpp.o -MF CMakeFiles/utility-test.dir/path.cpp.o.d -o CMakeFiles/utility-test.dir/path.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/path.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdtypes/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/listed_forces-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/listed_forces-test.dir/link.d "CMakeFiles/listed_forces-test.dir/bonded.cpp.o" "CMakeFiles/listed_forces-test.dir/pairs.cpp.o" "CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o" "CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/listed_forces-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 64%] Built target domdec-mpi-test -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. 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-DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/densityfitting/tests/densityfittingoptions.cpp +[ 73%] Built target listed_forces-test +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o -MF CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o.d -o CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/physicalnodecommunicator.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/hardware-test.dir/link.d "CMakeFiles/hardware-test.dir/cpuinfo.cpp.o" "CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/device_management.cpp.o" "CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/hardware-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 64%] Built target domdec-test -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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-I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biassharing.cpp.o -MF CMakeFiles/awh-test.dir/biassharing.cpp.o.d -o CMakeFiles/awh-test.dir/biassharing.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/tests/biassharing.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/filenameoption.cpp.o -MF CMakeFiles/options-test.dir/filenameoption.cpp.o.d -o CMakeFiles/options-test.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/tests/filenameoption.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/fft/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fft-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/fft-test.dir/link.d "CMakeFiles/fft-test.dir/fft.cpp.o" "CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fft-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +[ 74%] Built target hardware-test +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdspan/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/onlinehelp-test.dir/link.d "CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o" "CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/onlinehelp-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 65%] Built target fft-test -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include 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-I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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-I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/threefry.cpp.o -MF CMakeFiles/random-test.dir/threefry.cpp.o.d -o CMakeFiles/random-test.dir/threefry.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/random/tests/threefry.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdtypes/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" 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-DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -[ 65%] Built target nblib_test_infrastructure -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/option.cpp.o -MF CMakeFiles/options-test.dir/option.cpp.o.d -o CMakeFiles/options-test.dir/option.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/tests/option.cpp -[ 66%] Built target pull-test -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem 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-I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/textreader.cpp.o -MF CMakeFiles/utility-test.dir/textreader.cpp.o.d -o CMakeFiles/utility-test.dir/textreader.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/textreader.cpp +[ 74%] Built target pbcutil-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/functions.cpp.o -MF CMakeFiles/math-test.dir/functions.cpp.o.d -o CMakeFiles/math-test.dir/functions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/functions.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/textwriter.cpp.o -MF CMakeFiles/utility-test.dir/textwriter.cpp.o.d -o CMakeFiles/utility-test.dir/textwriter.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/textwriter.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/ewald-test.dir/link.d "CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o" "CMakeFiles/ewald-test.dir/pmegathertest.cpp.o" "CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o" "CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o" "CMakeFiles/ewald-test.dir/pme.cpp.o" "CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o" "CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/ewald-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 66%] Built target table-test -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/uniformintdistribution.cpp.o -MF CMakeFiles/random-test.dir/uniformintdistribution.cpp.o.d -o CMakeFiles/random-test.dir/uniformintdistribution.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/random/tests/uniformintdistribution.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem 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/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/energyoutput.cpp.o -MF CMakeFiles/mdlib-test.dir/energyoutput.cpp.o.d -o CMakeFiles/mdlib-test.dir/energyoutput.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/energyoutput.cpp -/usr/bin/make -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/depend -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/nnpot/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/nnpot/tests\" 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CMakeFiles/nnpot_applied_forces-test.dir/nnpotforceprovider.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/nnpot/tests/nnpotforceprovider.cpp -/usr/bin/make -f src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build.make src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/depend +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/restraint/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/restraintpotential-test.dir/link.txt --verbose=1 +[ 74%] Built target ewald-test +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include 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-g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/typetraits.cpp.o -MF CMakeFiles/utility-test.dir/typetraits.cpp.o.d -o CMakeFiles/utility-test.dir/typetraits.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/typetraits.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/restraintpotential-test.dir/link.d "CMakeFiles/restraintpotential-test.dir/manager.cpp.o" "CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/restraintpotential-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +[ 74%] Built target restraintpotential-test +/usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 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make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/compat/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/compat/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/compat/tests/CMakeFiles/compat-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tables/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tables/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tables/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/tables/tests/CMakeFiles/table-test.dir/splinetable.cpp.o -MF CMakeFiles/table-test.dir/splinetable.cpp.o.d -o CMakeFiles/table-test.dir/splinetable.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tables/tests/splinetable.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD 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-I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/gausstransform.cpp.o -MF CMakeFiles/math-test.dir/gausstransform.cpp.o.d -o CMakeFiles/math-test.dir/gausstransform.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/gausstransform.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdspan-test.dir/link.d "CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o" "CMakeFiles/mdspan-test.dir/extents.cpp.o" "CMakeFiles/mdspan-test.dir/extensions.cpp.o" "CMakeFiles/mdspan-test.dir/layouts.cpp.o" "CMakeFiles/mdspan-test.dir/mdspan.cpp.o" "CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdspan-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +[ 74%] Built target mdspan-test +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gpu_utils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gpu_utils-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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-I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/atoms.cpp.o -MF CMakeFiles/topology-test.dir/atoms.cpp.o.d -o CMakeFiles/topology-test.dir/atoms.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/atoms.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" 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+/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gpu_utils-test.dir/link.d "CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o" "CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o" "CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o" "CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o" "CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o" "CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o" "CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gpu_utils-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -/usr/bin/make -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build +[ 74%] Built target gpu_utils-test +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/topology/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include 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/build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include 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-Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/compat/tests/CMakeFiles/compat-test.dir/mp11.cpp.o -MF CMakeFiles/compat-test.dir/mp11.cpp.o.d -o CMakeFiles/compat-test.dir/mp11.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/compat/tests/mp11.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/topology/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include 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/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/index.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/topology/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include 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-Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/mtop.cpp.o -MF CMakeFiles/topology-test.dir/mtop.cpp.o.d -o CMakeFiles/topology-test.dir/mtop.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/mtop.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/random/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/random-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/random-test.dir/link.d "CMakeFiles/random-test.dir/exponentialdistribution.cpp.o" "CMakeFiles/random-test.dir/gammadistribution.cpp.o" "CMakeFiles/random-test.dir/normaldistribution.cpp.o" "CMakeFiles/random-test.dir/seed.cpp.o" "CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o" "CMakeFiles/random-test.dir/threefry.cpp.o" "CMakeFiles/random-test.dir/uniformintdistribution.cpp.o" "CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o" "CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/random-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +[ 76%] Built target random-test +/usr/bin/make -f src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build.make src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/compat/tests/CMakeFiles/compat-test.dir/pointers.cpp.o -MF CMakeFiles/compat-test.dir/pointers.cpp.o.d -o CMakeFiles/compat-test.dir/pointers.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/compat/tests/pointers.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/topology/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem 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../CMakeFiles/taskassignment.dir/findallgputasks.cpp.o ../CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o ../CMakeFiles/taskassignment.dir/resourcedivision.cpp.o ../CMakeFiles/taskassignment.dir/taskassignment.cpp.o ../CMakeFiles/taskassignment.dir/usergpuids.cpp.o -o ../../../../bin/taskassignment-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tables/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tables/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tables/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/tables/tests/CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +[ 76%] Built target taskassignment-test +/usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/convparm.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/convparm.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/convparm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/convparm.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/editconf.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o -MF CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o.d -o CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/bootstrap_loadstore.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -P CMakeFiles/mdrun_test_infrastructure.dir/cmake_clean_target.cmake -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include 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-g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/depend -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/topology/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/mtop.cpp.o -MF CMakeFiles/topology-test.dir/mtop.cpp.o.d -o CMakeFiles/topology-test.dir/mtop.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/mtop.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun_test_infrastructure.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src 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-Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/qmmm/tests/qmmm.cpp /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/DependInfo.cmake "--color=" @@ -225272,186 +225446,48 @@ /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DAMBER=1 -DCHARMM=1 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/topology/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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/build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/utility-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/compat/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/compat-test.dir/link.txt --verbose=1 /usr/bin/make -f src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build.make src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/depend -/usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 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-Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o -MF CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o.d -o CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/enumerationhelpers.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nonbonded-fep-test.dir/link.d "CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o" "CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/nonbonded-fep-test ../../../../../lib/libtestutils.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 -lm ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/compat/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/compat/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/compat/tests/CMakeFiles/compat-test.dir/pointers.cpp.o -MF CMakeFiles/compat-test.dir/pointers.cpp.o.d -o CMakeFiles/compat-test.dir/pointers.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/compat/tests/pointers.cpp -[ 68%] Built target nonbonded-fep-test -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o -MF CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o.d -o CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/random/tests/uniformrealdistribution.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/density_fitting_applied_forces-test.dir/link.d "CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/density_fitting_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 69%] Built target density_fitting_applied_forces-test -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o -MF CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o.d -o CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/fixedcapacityvector.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/nbnxm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/hardware/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/device_management.cpp.o -MF CMakeFiles/hardware-test.dir/device_management.cpp.o.d -o CMakeFiles/hardware-test.dir/device_management.cpp.o -c 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Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/nnpot/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/nnpot/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/awh-test.dir/link.d "CMakeFiles/awh-test.dir/awh_setup.cpp.o" "CMakeFiles/awh-test.dir/bias.cpp.o" "CMakeFiles/awh-test.dir/biasgrid.cpp.o" "CMakeFiles/awh-test.dir/biassharing.cpp.o" "CMakeFiles/awh-test.dir/biasstate.cpp.o" "CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o" "CMakeFiles/awh-test.dir/friction_metric.cpp.o" "CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/awh-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 70%] Built target awh-test -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD 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-I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o -MF CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o.d -o CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/tests/multipletimestepping.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/listed_forces-test.dir/link.d "CMakeFiles/listed_forces-test.dir/bonded.cpp.o" "CMakeFiles/listed_forces-test.dir/pairs.cpp.o" "CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o" "CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/listed_forces-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 72%] Built target listed_forces-test -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/leapfrogtestdata.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/compat/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/compat-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/correlationfunctions/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o -MF CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o.d -o CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/correlationfunctions/tests/manyautocorrelation.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar_math.cpp.o -MF CMakeFiles/simd-test.dir/scalar_math.cpp.o.d -o CMakeFiles/simd-test.dir/scalar_math.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/scalar_math.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/qmmm_applied_forces-test.dir/link.d "CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/qmmm_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 72%] Built target qmmm_applied_forces-test -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong 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-I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/logger.cpp.o -MF CMakeFiles/utility-test.dir/logger.cpp.o.d -o CMakeFiles/utility-test.dir/logger.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/logger.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/topology-test.dir/link.d "CMakeFiles/topology-test.dir/atoms.cpp.o" "CMakeFiles/topology-test.dir/exclusionblocks.cpp.o" 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2025.1/src/gromacs/gmxpreprocess/tests/genion.cpp +[ 77%] Built target utility-test /usr/bin/make -f src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build.make src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/coordinateio/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection 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-Wl,--dependency-file=CMakeFiles/pull-test.dir/link.d "CMakeFiles/pull-test.dir/pull.cpp.o" "CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/pulling.dir/output.cpp.o ../CMakeFiles/pulling.dir/pull.cpp.o ../CMakeFiles/pulling.dir/pull_rotation.cpp.o ../CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o ../CMakeFiles/pulling.dir/pullutil.cpp.o ../CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -o ../../../../bin/pull-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 77%] Built target correlations-test -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o -MF CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o.d -o CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/physicalnodecommunicator.cpp +[ 78%] Built target pull-test /usr/bin/make -f src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build.make src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/energyanalysis/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/DependInfo.cmake "--color=" @@ -225459,19 +225495,14 @@ /usr/bin/make -f 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-I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/range.cpp.o -MF CMakeFiles/utility-test.dir/range.cpp.o.d -o CMakeFiles/utility-test.dir/range.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/tests/range.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pdb2gmx3-test.dir/link.d "CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx3-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/correlationfunctions/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/expfit.cpp.o -MF CMakeFiles/correlations-test.dir/expfit.cpp.o.d -o CMakeFiles/correlations-test.dir/expfit.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/correlationfunctions/tests/expfit.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/options/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/options-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxana/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o -MF CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o.d -o CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxana/tests/gmx_traj.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdtypes/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdtypes-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/correlationfunctions/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +[ 80%] Built target mdtypes-test /usr/bin/make -f src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build.make src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/depend -/usr/bin/make -f src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build.make src/gromacs/selection/tests/CMakeFiles/selection-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/fileio/tests 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-I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem 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-DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/helpwriting.cpp.o -MF CMakeFiles/tool-test.dir/helpwriting.cpp.o.d -o CMakeFiles/tool-test.dir/helpwriting.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/tests/helpwriting.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/energyanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/energyanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/energyanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem 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src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o -MF CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o.d -o CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/tests/legacyenergy.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o -MF CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o.d -o CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/tests/mock_datamodule.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/topology-test.dir/link.d "CMakeFiles/topology-test.dir/atoms.cpp.o" "CMakeFiles/topology-test.dir/exclusionblocks.cpp.o" "CMakeFiles/topology-test.dir/idef.cpp.o" "CMakeFiles/topology-test.dir/index.cpp.o" "CMakeFiles/topology-test.dir/mtop.cpp.o" "CMakeFiles/topology-test.dir/symtab.cpp.o" "CMakeFiles/topology-test.dir/topsort.cpp.o" "CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/topology-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxana/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +[ 80%] Built target topology-test +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" 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directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/selection/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/selection/tests/CMakeFiles/selection-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build.make src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/selection/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 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../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +[ 80%] Built target pdb2gmx2-test +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gpu_utils-test.dir/link.d "CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o" "CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o" "CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o" "CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o" "CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o" "CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o" "CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gpu_utils-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxana/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxana-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/correlations-test.dir/link.d "CMakeFiles/correlations-test.dir/autocorr.cpp.o" "CMakeFiles/correlations-test.dir/correlationdataset.cpp.o" "CMakeFiles/correlations-test.dir/expfit.cpp.o" "CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o" "CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/correlations-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 78%] Built target gpu_utils-test -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o -MF CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o.d -o CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/simulationsignal.cpp +[ 80%] Built target correlations-test +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 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/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/simd_floatingpoint_util.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/energyanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/energyanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/energyanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem 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-MT src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_integer.cpp.o -MF CMakeFiles/simd-test.dir/simd_integer.cpp.o.d -o CMakeFiles/simd-test.dir/simd_integer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/simd_integer.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o -MF CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o.d -o CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/tests/outputadaptercontainer.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxana-test.dir/link.d "CMakeFiles/gmxana-test.dir/entropy.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o" "CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gmxana-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +[ 80%] Built target gmxana-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/DependInfo.cmake "--color=" @@ -225566,6 +225589,30 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD 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-I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/report_methods.cpp.o -MF CMakeFiles/tool-test.dir/report_methods.cpp.o.d -o CMakeFiles/tool-test.dir/report_methods.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/tests/report_methods.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/energyanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/energyanalysis-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/tool-test-with-leaks.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pdb2gmx1-test.dir/link.d "CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx1-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +[ 81%] Built target pdb2gmx1-test +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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/usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +[ 81%] Built target tool-test-with-leaks +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/selection/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/nbsearch.cpp.o -MF CMakeFiles/selection-test.dir/nbsearch.cpp.o.d -o CMakeFiles/selection-test.dir/nbsearch.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/tests/nbsearch.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_math.cpp.o -MF CMakeFiles/simd-test.dir/simd_math.cpp.o.d -o CMakeFiles/simd-test.dir/simd_math.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/tests/simd_math.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/energyanalysis-test.dir/link.d "CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o" "CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o" "CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/energyanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +[ 81%] Built target energyanalysis-test +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o -MF CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o.d -o CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/interactiveMD.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/register.cpp.o -MF CMakeFiles/coordinateio-test.dir/register.cpp.o.d -o CMakeFiles/coordinateio-test.dir/register.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/tests/register.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_memory.cpp.o 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/usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +[ 81%] Built target pdb2gmx3-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/DependInfo.cmake "--color=" @@ -225573,41 +225620,48 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o -MF CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/checkpoint.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/energyanalysis-test.dir/link.d "CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o" "CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o" "CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/energyanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 78%] Built target energyanalysis-test -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include 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"CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o" "CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-modules-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +[ 81%] Built target mdrun-modules-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/DependInfo.cmake "--color=" @@ -225615,53 +225669,20 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include 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/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test-shared.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/tool-test-with-leaks.dir/link.d "CMakeFiles/tool-test-with-leaks.dir/convert-tpr-with-leaks.cpp.o" "CMakeFiles/tool-test-with-leaks.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/tool-test-with-leaks ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 78%] Built target tool-test-with-leaks -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem 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../../../../bin/gmxpreprocess-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 81%] Built target gmxpreprocess-test -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src 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-DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/tool-test.dir/link.d "CMakeFiles/tool-test.dir/dump.cpp.o" "CMakeFiles/tool-test.dir/helpwriting.cpp.o" "CMakeFiles/tool-test.dir/make_ndx.cpp.o" "CMakeFiles/tool-test.dir/report_methods.cpp.o" "CMakeFiles/tool-test.dir/trjconv.cpp.o" "CMakeFiles/tool-test.dir/convert-tpr.cpp.o" "CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/tool-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 81%] Built target tool-test -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx 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/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/simd/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/simd-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" 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CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/selection/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/matio.cpp.o -MF CMakeFiles/fileio-test.dir/matio.cpp.o.d -o CMakeFiles/fileio-test.dir/matio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/matio.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/DependInfo.cmake "--color=" @@ -225679,10 +225699,30 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o -MF CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o.d -o CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/tpitest.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/selection/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/simd-test.dir/link.d "CMakeFiles/simd-test.dir/base.cpp.o" "CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o" "CMakeFiles/simd-test.dir/scalar.cpp.o" "CMakeFiles/simd-test.dir/scalar_util.cpp.o" "CMakeFiles/simd-test.dir/scalar_math.cpp.o" "CMakeFiles/simd-test.dir/simd.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o" "CMakeFiles/simd-test.dir/simd_integer.cpp.o" "CMakeFiles/simd-test.dir/simd_math.cpp.o" "CMakeFiles/simd-test.dir/simd_memory.cpp.o" "CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o" "CMakeFiles/simd-test.dir/simd4.cpp.o" "CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o" "CMakeFiles/simd-test.dir/simd4_math.cpp.o" "CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o" "CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/simd-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-output-test.dir/link.d "CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o" "CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o" "CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o" "CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o" "CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-output-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 81%] Built target simd-test +[ 82%] Built target mdrun-output-test +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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"CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-io-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +[ 82%] Built target mdrun-io-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/DependInfo.cmake "--color=" @@ -225690,7 +225730,32 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem 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-I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/mimic.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/coordinateio-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/coordinateio-test.dir/link.d "CMakeFiles/coordinateio-test.dir/builder.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o" "CMakeFiles/coordinateio-test.dir/register.cpp.o" "CMakeFiles/coordinateio-test.dir/requirements.cpp.o" "CMakeFiles/coordinateio-test.dir/setatoms.cpp.o" "CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o" "CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o" "CMakeFiles/coordinateio-test.dir/settimestep.cpp.o" "CMakeFiles/coordinateio-test.dir/testmodule.cpp.o" "CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/coordinateio-test ../../../../lib/libtestutils.a 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong 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-Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-tpi-test.dir/link.d "CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o" "CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-tpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +[ 85%] Built target mdrun-tpi-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/DependInfo.cmake "--color=" @@ -225698,72 +225763,87 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/multisim.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/simd/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/simd-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.d "CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-single-rank-algorithms-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +[ 86%] Built target mdrun-single-rank-algorithms-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/depend -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem 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make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/depend -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem 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src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/multisimtest.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/multisimtest.cpp +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build.make 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +[ 86%] Built target simd-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/periodicactions.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" 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/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD 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-I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY 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../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +[ 86%] Built target minimize-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi 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-Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/periodicactions.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include 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-I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/periodicactions.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-non-integrator-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/periodicactions_constraints.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-non-integrator-test.dir/link.d "CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-non-integrator-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/periodicactions.cpp +[ 88%] Built target mdrun-non-integrator-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/depend -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/periodicactions_coupling.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/expandedensemble.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/expandedensemble.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/expandedensemble.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/expandedensemble.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/freeenergy.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxpreprocess-test.dir/link.txt --verbose=1 /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/DependInfo.cmake "--color=" @@ -225771,6 +225851,11 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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'/build/reproducible-path/gromacs-2025.1/build/mpi' +[ 89%] Built target gmxpreprocess-test +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/selection/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/selection-test.dir/link.txt --verbose=1 /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/DependInfo.cmake "--color=" @@ -225778,41 +225863,22 @@ 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-I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o -c 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../../../../bin/mdrun-output-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 81%] Built target mdrun-output-test -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" 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/build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include 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-DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/replicaexchange_equivalence.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdlib-test.dir/link.d "CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o" "CMakeFiles/mdlib-test.dir/calcvir.cpp.o" "CMakeFiles/mdlib-test.dir/constr.cpp.o" "CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o" "CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o" "CMakeFiles/mdlib-test.dir/ebin.cpp.o" "CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o" "CMakeFiles/mdlib-test.dir/energyoutput.cpp.o" "CMakeFiles/mdlib-test.dir/expanded.cpp.o" "CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o" 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-DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem 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/usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o -MF CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o.d -o CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/fileioxdrserializer.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/tngio.cpp.o -MF CMakeFiles/fileio-test.dir/tngio.cpp.o.d -o CMakeFiles/fileio-test.dir/tngio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/tngio.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-test.dir/link.d "CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o" "CMakeFiles/mdrun-test.dir/swapcoords.cpp.o" 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-DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -[ 84%] Built target mdrun-single-rank-algorithms-test -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +[ 89%] Built target mdrun-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/simulator.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include 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-Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/freeenergy.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/selection-test.dir/link.d "CMakeFiles/selection-test.dir/indexutil.cpp.o" "CMakeFiles/selection-test.dir/nbsearch.cpp.o" "CMakeFiles/selection-test.dir/poscalc.cpp.o" "CMakeFiles/selection-test.dir/selectioncollection.cpp.o" "CMakeFiles/selection-test.dir/selectionoption.cpp.o" "CMakeFiles/selection-test.dir/toputils.cpp.o" "CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/selection-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +[ 90%] Built target selection-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/DependInfo.cmake "--color=" @@ -225820,63 +225886,80 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o 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-Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-mpi-test.dir/link.d "CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +[ 90%] Built target mdrun-mpi-test /usr/bin/make -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests 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-Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/xvgio.cpp.o -MF CMakeFiles/fileio-test.dir/xvgio.cpp.o.d -o CMakeFiles/fileio-test.dir/xvgio.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/xvgio.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem 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../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 84%] Built target mdrun-io-test -cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/runner.cpp.o -MF CMakeFiles/gmxapi-test.dir/runner.cpp.o.d -o CMakeFiles/gmxapi-test.dir/runner.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests/runner.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" 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-I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong 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/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-tpi-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/coordinateio-test.dir/link.d "CMakeFiles/coordinateio-test.dir/builder.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o" "CMakeFiles/coordinateio-test.dir/register.cpp.o" "CMakeFiles/coordinateio-test.dir/requirements.cpp.o" "CMakeFiles/coordinateio-test.dir/setatoms.cpp.o" "CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o" "CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o" "CMakeFiles/coordinateio-test.dir/settimestep.cpp.o" 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/build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include 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../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +[ 92%] Built target mdrun-coordination-basic-test +cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include 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-Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/status.cpp.o -MF CMakeFiles/gmxapi-test.dir/status.cpp.o.d -o CMakeFiles/gmxapi-test.dir/status.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests/status.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-test.dir/link.txt --verbose=1 /usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/DependInfo.cmake "--color=" -[ 85%] Built target mdrun-tpi-test -/usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/workflow.cpp.o -MF CMakeFiles/workflow-details-mpi-test.dir/workflow.cpp.o.d -o CMakeFiles/workflow-details-mpi-test.dir/workflow.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/workflow/tests/workflow.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests 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directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +[ 92%] Built target mdrun-multisim-replex-test +/usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build 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cmake_link_script CMakeFiles/workflow-details-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include 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"CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi_mpi.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +[ 93%] Built target workflow-details-test /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-setup-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests/CMakeFiles/nblib-setup-test.dir/DependInfo.cmake "--color=" @@ -225884,18 +225967,25 @@ /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/box.cpp.o -MF CMakeFiles/nblib-setup-test.dir/box.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/box.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/box.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -MF CMakeFiles/nblib-setup-test.dir/interactions.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/interactions.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/utility-test.dir/link.d "CMakeFiles/utility-test.dir/alignedallocator.cpp.o" "CMakeFiles/utility-test.dir/arrayref.cpp.o" "CMakeFiles/utility-test.dir/booltype.cpp.o" "CMakeFiles/utility-test.dir/bitmask32.cpp.o" "CMakeFiles/utility-test.dir/bitmask64.cpp.o" "CMakeFiles/utility-test.dir/bitmask128.cpp.o" "CMakeFiles/utility-test.dir/cstringutil.cpp.o" "CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o" "CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o" "CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o" "CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o" "CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o" "CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o" "CMakeFiles/utility-test.dir/listoflists.cpp.o" "CMakeFiles/utility-test.dir/logger.cpp.o" "CMakeFiles/utility-test.dir/message_string_collector.cpp.o" "CMakeFiles/utility-test.dir/path.cpp.o" "CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o" "CMakeFiles/utility-test.dir/range.cpp.o" "CMakeFiles/utility-test.dir/scope_guard.cpp.o" "CMakeFiles/utility-test.dir/strconvert.cpp.o" "CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o" "CMakeFiles/utility-test.dir/stringutil.cpp.o" "CMakeFiles/utility-test.dir/template_mp.cpp.o" "CMakeFiles/utility-test.dir/textreader.cpp.o" "CMakeFiles/utility-test.dir/textwriter.cpp.o" "CMakeFiles/utility-test.dir/typetraits.cpp.o" "CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/utility-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/system.cpp.o -MF CMakeFiles/gmxapi-test.dir/system.cpp.o.d -o CMakeFiles/gmxapi-test.dir/system.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests/system.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-constraints-test.dir/link.d "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-constraints-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +[ 93%] Built target mdrun-coordination-constraints-test /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/DependInfo.cmake "--color=" -[ 86%] Built target utility-test -cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/workflow-details-mpi-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/workflow-details-mpi-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/tpr.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem 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-I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/status.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/status.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/status.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests/status.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/minimize-test.dir/link.d "CMakeFiles/minimize-test.dir/minimize.cpp.o" "CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/minimize-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 86%] Built target minimize-test -cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem 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-I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/version.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/version.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/version.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests/version.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" 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/build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/workflow-details-mpi-test.dir/link.d 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-DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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-I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include 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-I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem 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-I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests/gmxcalculator.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/workflow-details-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-mpi-pme-test.dir/link.d "CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o" "CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-pme-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 88%] Built target mdrun-mpi-pme-test -cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests/helpers.cpp /usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/DependInfo.cmake "--color=" -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat 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-make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 88%] Built target mdrun-test make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build -cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/version.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/version.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/version.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests/version.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/plumed/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 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../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/workflow-details-test.dir/link.d "CMakeFiles/workflow-details-test.dir/workflow.cpp.o" "CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi_mpi.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-simulator-comparison-test.dir/link.d "CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o" "CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-simulator-comparison-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/workflow-details-mpi-test.dir/link.txt --verbose=1 -[ 88%] Built target mdrun-multisim-test -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/plumed/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o -MF CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o.d -o CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/plumed/tests/plumedTestUtils.cpp -[ 89%] Built target workflow-details-test -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/plumed/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +[ 94%] Built target mdrun-simulator-comparison-test /usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/commandline/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/DependInfo.cmake "--color=" @@ -225971,16 +226043,13 @@ /usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/tests/cmdlinehelpmodule.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/particletype.cpp.o -MF CMakeFiles/nblib-setup-test.dir/particletype.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/particletype.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/workflow-details-mpi-test.dir/link.d "CMakeFiles/workflow-details-mpi-test.dir/workflow.cpp.o" "CMakeFiles/workflow-details-mpi-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-mpi-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi_mpi.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -MF CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/nbkernelsystem.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-rotation-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/util/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/traits.cpp.o -MF CMakeFiles/nblib-util-test.dir/traits.cpp.o.d -o CMakeFiles/nblib-util-test.dir/traits.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/util/tests/traits.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-tpr-test.dir/link.d "CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o" "CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-tpr-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 89%] Built target workflow-details-mpi-test -cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o 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-I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o -MF CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/nbnxmsetup.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-test.dir/link.txt --verbose=1 +[ 94%] Built target nblib-tpr-test /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/DependInfo.cmake "--color=" @@ -225988,6 +226057,12 @@ /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd 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/build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT 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/build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/simstate.cpp.o -MF CMakeFiles/nblib-integration-test.dir/simstate.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/simstate.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/simstate.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.d "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-equivalence-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +[ 94%] Built target mdrun-multisim-replex-equivalence-test +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-fep-test.dir/link.txt --verbose=1 /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/DependInfo.cmake "--color=" @@ -225995,182 +226070,132 @@ /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o -MF CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o.d -o CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/tests/threadaffinity_mpi.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/tests/cmdlinemodulemanager.cpp -/usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-vsites-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-rotation-test.dir/link.d "CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o" "CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-rotation-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -/usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem 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mdrun-rotation-test /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/depend -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-coupling-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-constraints-test.dir/link.txt --verbose=1 make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/analysisdata/tests 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/usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 89%] Built target mdrun-mpi-test make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection 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/build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/histogram.cpp.o -MF CMakeFiles/analysisdata-test.dir/histogram.cpp.o.d -o CMakeFiles/analysisdata-test.dir/histogram.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/tests/histogram.cpp -[ 89%] Built target mdrun-multisim-replex-test -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/lifetime.cpp.o -MF CMakeFiles/analysisdata-test.dir/lifetime.cpp.o.d -o CMakeFiles/analysisdata-test.dir/lifetime.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/tests/lifetime.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -MF CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/tests/threadaffinity.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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../../../../bin/mdrun-vsites-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 90%] Built target gmxapi-test -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/tests/cmdlineparser.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-non-integrator-test.dir/link.d "CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-non-integrator-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +[ 94%] Built target mdrun-vsites-test /usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/depend -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 92%] Built target mdrun-non-integrator-test make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem 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"CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-fep-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +[ 94%] Built target mdrun-fep-test +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" 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-I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/molecules.cpp.o -MF CMakeFiles/nblib-setup-test.dir/molecules.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/molecules.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/tests/molecules.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxapi-test.dir/link.d "CMakeFiles/gmxapi-test.dir/restraint.cpp.o" "CMakeFiles/gmxapi-test.dir/runner.cpp.o" "CMakeFiles/gmxapi-test.dir/status.cpp.o" "CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o" "CMakeFiles/gmxapi-test.dir/system.cpp.o" "CMakeFiles/gmxapi-test.dir/version.cpp.o" "CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/gmxapi-test ../../../../lib/libtestutils.a ../../../../lib/libgmxapi_mpi.so.0.4.0 ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +[ 94%] Built target gmxapi-test +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem 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-I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -MF CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/tests/threadaffinity.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/util/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-util-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. 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../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 92%] Built target mdrun-coordination-basic-test -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-tpr-test.dir/link.d "CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o" "CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-tpr-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +[ 94%] Built target gmxapi-mpi-test +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/tests/cmdlinemodulemanagertest.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests/helpers.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-util-test.dir/link.d "CMakeFiles/nblib-util-test.dir/setup.cpp.o" "CMakeFiles/nblib-util-test.dir/traits.cpp.o" "CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-util-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 92%] Built target nblib-tpr-test -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/cmdlinerunner.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integration-test.dir/link.txt --verbose=1 -cd 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/build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem 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-Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integration-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-integrator-test.dir/link.d "CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o" "CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integrator-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +[ 94%] Built target nblib-integrator-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/filenm.cpp.o -MF CMakeFiles/commandline-test.dir/filenm.cpp.o.d -o CMakeFiles/commandline-test.dir/filenm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/commandline/tests/filenm.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-simulator-comparison-test.dir/link.d "CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o" "CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-simulator-comparison-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-pull-test.dir/link.d "CMakeFiles/mdrun-pull-test.dir/pull.cpp.o" "CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-pull-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 92%] Built target mdrun-simulator-comparison-test +[ 94%] Built target mdrun-pull-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem 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../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 93%] Built target nblib-integration-test +[ 96%] Built target nblib-integration-test +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/plumed/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o -MF CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o.d -o CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/plumed/tests/plumedTestUtils.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-mpi-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/cmdlinerunner.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD 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-I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrunutility-mpi-test.dir/link.d "CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o" "CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/plumed_md-test.dir/link.d "CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o" "CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o" "CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/plumed_md-test ../../../../../lib/libtestutils.a ../../../../../lib/libmdrun_test_infrastructure.a -ldl ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests/transformations.cpp -[ 93%] Built target mdrunutility-mpi-test -cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +[ 96%] Built target plumed_md-test +cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests/shiftforces.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/msd.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-integrator-test.dir/link.d "CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o" "CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integrator-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxapi-mpi-test.dir/link.d "CMakeFiles/gmxapi-mpi-test.dir/context.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/restraint.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/runner.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/status.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/stopsignaler.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/system.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/version.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/gmxapi-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libgmxapi_mpi.so.0.4.0 ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/pairdist.cpp -[ 93%] Built target gmxapi-mpi-test -[ 93%] Built target nblib-integrator-test +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem 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/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-fep-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/selection/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/selection-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-fep-test.dir/link.d "CMakeFiles/mdrun-fep-test.dir/expandedensemble.cpp.o" "CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o" "CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-fep-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/selection-test.dir/link.d "CMakeFiles/selection-test.dir/indexutil.cpp.o" "CMakeFiles/selection-test.dir/nbsearch.cpp.o" "CMakeFiles/selection-test.dir/poscalc.cpp.o" "CMakeFiles/selection-test.dir/selectioncollection.cpp.o" "CMakeFiles/selection-test.dir/selectionoption.cpp.o" "CMakeFiles/selection-test.dir/toputils.cpp.o" "CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/selection-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrunutility-test.dir/link.d "CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o" "CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o" "CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 93%] Built target mdrun-fep-test -[ 94%] Built target selection-test -[ 94%] Built target mdrunutility-test -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/plumed/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/plumed_md-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/plumed_md-test.dir/link.d "CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o" "CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o" "CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/plumed_md-test ../../../../../lib/libtestutils.a ../../../../../lib/libmdrun_test_infrastructure.a -ldl ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 94%] Built target plumed_md-test -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-pull-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/math/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/math-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-pull-test.dir/link.d "CMakeFiles/mdrun-pull-test.dir/pull.cpp.o" "CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-pull-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 94%] Built target mdrun-pull-test -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/math-test.dir/link.d "CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o" "CMakeFiles/math-test.dir/boxmatrix.cpp.o" "CMakeFiles/math-test.dir/complex.cpp.o" "CMakeFiles/math-test.dir/coordinatetransformation.cpp.o" "CMakeFiles/math-test.dir/densityfit.cpp.o" "CMakeFiles/math-test.dir/dofit.cpp.o" "CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o" "CMakeFiles/math-test.dir/functions.cpp.o" "CMakeFiles/math-test.dir/gausstransform.cpp.o" "CMakeFiles/math-test.dir/densityfittingforce.cpp.o" "CMakeFiles/math-test.dir/invertmatrix.cpp.o" "CMakeFiles/math-test.dir/matrix.cpp.o" "CMakeFiles/math-test.dir/multidimarray.cpp.o" "CMakeFiles/math-test.dir/neldermead.cpp.o" "CMakeFiles/math-test.dir/optimization.cpp.o" "CMakeFiles/math-test.dir/paddedvector.cpp.o" "CMakeFiles/math-test.dir/vectypes.cpp.o" "CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/math-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 96%] Built target math-test -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/commandline/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/commandline-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.d "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-equivalence-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 96%] Built target mdrun-multisim-replex-equivalence-test +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o -c /build/reproducible-path/gromacs-2025.1/api/nblib/listed_forces/tests/transformations.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/histogram.cpp.o -MF CMakeFiles/analysisdata-test.dir/histogram.cpp.o.d -o CMakeFiles/analysisdata-test.dir/histogram.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/tests/histogram.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/commandline-test.dir/link.d "CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o" "CMakeFiles/commandline-test.dir/filenm.cpp.o" "CMakeFiles/commandline-test.dir/pargs.cpp.o" "CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/commandline-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 96%] Built target commandline-test +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/lifetime.cpp.o -MF CMakeFiles/analysisdata-test.dir/lifetime.cpp.o.d -o CMakeFiles/analysisdata-test.dir/lifetime.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/analysisdata/tests/lifetime.cpp +cd 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src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src 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-Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/testutils/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/nblib/tests -I/build/reproducible-path/gromacs-2025.1/api/nblib/include -I/build/reproducible-path/gromacs-2025.1/api/nblib -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/analysisdata-test.dir/link.d "CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o" "CMakeFiles/analysisdata-test.dir/arraydata.cpp.o" "CMakeFiles/analysisdata-test.dir/average.cpp.o" "CMakeFiles/analysisdata-test.dir/histogram.cpp.o" "CMakeFiles/analysisdata-test.dir/lifetime.cpp.o" "CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/analysisdata-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 96%] Built target analysisdata-test cd /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-setup-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/trajectoryanalysis-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-setup-test.dir/link.d "CMakeFiles/nblib-setup-test.dir/box.cpp.o" "CMakeFiles/nblib-setup-test.dir/interactions.cpp.o" "CMakeFiles/nblib-setup-test.dir/particletype.cpp.o" "CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o" "CMakeFiles/nblib-setup-test.dir/molecules.cpp.o" "CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o" "CMakeFiles/nblib-setup-test.dir/topology.cpp.o" "CMakeFiles/nblib-setup-test.dir/virials.cpp.o" "CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-setup-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 97%] Built target nblib-setup-test @@ -226183,6 +226208,7 @@ make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib-tests.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 97%] Built target nblib-tests +cd /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/trajectoryanalysis-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/trajectoryanalysis-test.dir/link.d "CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/trajectoryanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [100%] Built target trajectoryanalysis-test @@ -226245,7 +226271,7 @@ 1: 1: 1: There were 2 NOTEs -1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerRestrainedMD.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 1: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 1: @@ -226259,7 +226285,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -294972 +1: Setting the LD random seed to -26223187 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -226284,10 +226310,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.021 0.011 199.0 +1: Time: 0.102 0.051 199.6 1: (ns/day) (hour/ns) -1: Performance: 48.102 0.499 -1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (297 ms) +1: Performance: 9.923 2.419 +1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (1686 ms) 1: [ RUN ] GmxApiTest.RunnerBasicMD 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -226306,7 +226332,7 @@ 1: 1: 1: There were 2 NOTEs -1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerBasicMD.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 1: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 1: @@ -226320,7 +226346,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -2426881 +1: Setting the LD random seed to -286349441 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -226345,10 +226371,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.018 0.009 198.7 +1: Time: 0.124 0.062 199.5 1: (ns/day) (hour/ns) -1: Performance: 54.380 0.441 -1: [ OK ] GmxApiTest.RunnerBasicMD (299 ms) +1: Performance: 8.131 2.952 +1: [ OK ] GmxApiTest.RunnerBasicMD (2266 ms) 1: [ RUN ] GmxApiTest.RunnerReinitialize 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -226367,7 +226393,7 @@ 1: 1: 1: There were 2 NOTEs -1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 1: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 1: @@ -226385,7 +226411,7 @@ 1: 1: Received the remote INT/TERM signal, stopping within 200 steps 1: -1: Setting the LD random seed to -20971602 +1: Setting the LD random seed to -33819045 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -226410,10 +226436,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.022 0.011 198.8 +1: Time: 0.253 0.127 199.8 1: (ns/day) (hour/ns) -1: Performance: 325.591 0.074 -1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +1: Performance: 27.979 0.858 +1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 1: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 1: @@ -226431,10 +226457,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.025 0.013 198.9 +1: Time: 0.100 0.051 196.7 1: (ns/day) (hour/ns) -1: Performance: 279.643 0.086 -1: [ OK ] GmxApiTest.RunnerReinitialize (288 ms) +1: Performance: 69.827 0.344 +1: [ OK ] GmxApiTest.RunnerReinitialize (2853 ms) 1: [ RUN ] GmxApiTest.RunnerChainedMD 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -226453,7 +226479,7 @@ 1: 1: 1: There were 2 NOTEs -1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 1: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 1: @@ -226467,7 +226493,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -541262049 +1: Setting the LD random seed to 2101869566 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -226492,14 +226518,14 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.051 0.025 199.5 +1: Time: 0.097 0.049 199.6 1: (ns/day) (hour/ns) -1: Performance: 19.861 1.208 +1: Performance: 10.427 2.302 1: trr version: GMX_trn_file (single precision) 1: 1: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 1: Setting nsteps to 4 -1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 1: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 1: @@ -226534,11 +226560,11 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.027 0.013 199.3 +1: Time: 1.096 0.548 200.0 1: (ns/day) (hour/ns) -1: Performance: 37.706 0.637 +1: Performance: 0.923 25.994 1: -1: [ OK ] GmxApiTest.RunnerChainedMD (296 ms) +1: [ OK ] GmxApiTest.RunnerChainedMD (3170 ms) 1: [ RUN ] GmxApiTest.Status 1: [ OK ] GmxApiTest.Status (0 ms) 1: [ RUN ] GmxApiTest.ApiRunnerStopSignalClient @@ -226559,7 +226585,7 @@ 1: 1: 1: There were 2 NOTEs -1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 1: Changing nstlist from 10 to 1, rlist from 1.057 to 1 1: @@ -226573,7 +226599,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 4 steps, 0.0 ps. -1: Setting the LD random seed to -34112513 +1: Setting the LD random seed to -748200459 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -226598,10 +226624,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.153 0.077 199.8 +1: Time: 1.601 0.801 199.9 1: (ns/day) (hour/ns) -1: Performance: 11.012 2.180 -1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +1: Performance: 1.054 22.774 +1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 1: Overriding nsteps with value passed on the command line: 4 steps, 0.00781 ps 1: Changing nstlist from 10 to 1, rlist from 1.057 to 1 @@ -226619,10 +226645,10 @@ 1: 4 steps, 0.0 ps. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.026 0.013 199.2 +1: Time: 2.136 1.068 200.0 1: (ns/day) (hour/ns) -1: Performance: 25.962 0.924 -1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (404 ms) +1: Performance: 0.316 75.948 +1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (3902 ms) 1: [ RUN ] GmxApiTest.SystemConstruction 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -226641,7 +226667,7 @@ 1: 1: 1: There were 2 NOTEs -1: Setting the LD random seed to -410586753 +1: Setting the LD random seed to -142885377 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -226662,17 +226688,17 @@ 1: Note that mdrun will redetermine rlist based on the actual pair-list setup 1: 1: This run will generate roughly 0 Mb of data -1: [ OK ] GmxApiTest.SystemConstruction (221 ms) +1: [ OK ] GmxApiTest.SystemConstruction (2323 ms) 1: [ RUN ] GmxApiTest.SaneVersionComparisons 1: [ OK ] GmxApiTest.SaneVersionComparisons (0 ms) 1: [ RUN ] GmxApiTest.VersionNamed0_1_Features 1: [ OK ] GmxApiTest.VersionNamed0_1_Features (0 ms) -1: [----------] 9 tests from GmxApiTest (1807 ms total) +1: [----------] 9 tests from GmxApiTest (16204 ms total) 1: 1: [----------] Global test environment tear-down -1: [==========] 9 tests from 1 test suite ran. (1847 ms total) +1: [==========] 9 tests from 1 test suite ran. (16617 ms total) 1: [ PASSED ] 9 tests. - 1/96 Test #1: GmxapiExternalInterfaceTests ................. Passed 2.15 sec + 1/96 Test #1: GmxapiExternalInterfaceTests ................. Passed 17.49 sec test 2 Start 2: GmxapiMpiTests @@ -226683,16 +226709,16 @@ 2: [----------] Global test environment set-up. 2: [----------] 13 tests from GmxApiTest 2: [ RUN ] GmxApiTest.AllContext -2: [ OK ] GmxApiTest.AllContext (28 ms) +2: [ OK ] GmxApiTest.AllContext (336 ms) 2: [ RUN ] GmxApiTest.NullContext 2: [ OK ] GmxApiTest.NullContext (0 ms) 2: [ RUN ] GmxApiTest.MpiWorldContext -2: [ OK ] GmxApiTest.MpiWorldContext (42 ms) +2: [ OK ] GmxApiTest.MpiWorldContext (369 ms) 2: [ RUN ] GmxApiTest.MpiSplitContext -2: [ OK ] GmxApiTest.MpiSplitContext (35 ms) +2: [ OK ] GmxApiTest.MpiSplitContext (320 ms) 2: [ RUN ] GmxApiTest.ApiRunnerRestrainedMD -2: Setting the LD random seed to -2625 -2: Setting the LD random seed to -675348530 +2: Setting the LD random seed to 2146953710 +2: Setting the LD random seed to -17578068 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 @@ -226708,14 +226734,6 @@ 2: 2: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro' 2: -2: Generated 331705 of the 331705 1-4 parameter combinations -2: -2: Excluding 2 bonded neighbours molecule type 'SOL' -2: -2: Excluding 3 bonded neighbours molecule type 'methane' -2: -2: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro' -2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times @@ -226726,6 +226744,14 @@ 2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: +2: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerRestrainedMD_input.mdp]: +2: You are using a plain Coulomb cut-off, which might produce artifacts. +2: You might want to consider using PME electrostatics. +2: +2: +2: +2: There were 2 NOTEs +2: 2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 2: 2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm @@ -226734,13 +226760,13 @@ 2: 2: This run will generate roughly 0 Mb of data 2: -2: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerRestrainedMD_input.mdp]: -2: You are using a plain Coulomb cut-off, which might produce artifacts. -2: You might want to consider using PME electrostatics. +2: Generated 331705 of the 331705 1-4 parameter combinations 2: +2: Excluding 2 bonded neighbours molecule type 'SOL' 2: +2: Excluding 3 bonded neighbours molecule type 'methane' 2: -2: There were 2 NOTEs +2: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro' 2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an @@ -226750,6 +226776,14 @@ 2: 2: Number of degrees of freedom in T-Coupling group System is 18.00 2: +2: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerRestrainedMD_input.mdp]: +2: You are using a plain Coulomb cut-off, which might produce artifacts. +2: You might want to consider using PME electrostatics. +2: +2: +2: +2: There were 2 NOTEs +2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: 2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm @@ -226759,15 +226793,7 @@ 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data -2: -2: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerRestrainedMD_input.mdp]: -2: You are using a plain Coulomb cut-off, which might produce artifacts. -2: You might want to consider using PME electrostatics. -2: -2: -2: -2: There were 2 NOTEs -2: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +2: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 2: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerRestrainedMD.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 2: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 2: @@ -226784,23 +226810,27 @@ 2: 2: Writing final coordinates. 2: -2: NOTE: 47 % of the run time was spent communicating energies, +2: NOTE: 23 % of the run time was spent in domain decomposition, +2: 0 % of the run time was spent in pair search, +2: you might want to increase nstlist (this has no effect on accuracy) +2: +2: NOTE: 15 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 0.037 0.009 396.2 +2: Time: 2.024 0.518 390.8 2: (ns/day) (hour/ns) -2: Performance: 54.156 0.443 -2: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (341 ms) +2: Performance: 0.977 24.555 +2: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (2940 ms) 2: [ RUN ] GmxApiTest.RunnerBasicMD -2: Setting the LD random seed to -1140853393 -2: Setting the LD random seed to -336177190 +2: Setting the LD random seed to -1074539527 +2: Setting the LD random seed to -411303937 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations +2: Generating 1-4 interactions: fudge = 0.5 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 -2: Generating 1-4 interactions: fudge = 0.5 2: 2: Generated 331705 of the 331705 1-4 parameter combinations 2: @@ -226826,6 +226856,14 @@ 2: 2: Number of degrees of freedom in T-Coupling group System is 18.00 2: +2: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerBasicMD_input.mdp]: +2: You are using a plain Coulomb cut-off, which might produce artifacts. +2: You might want to consider using PME electrostatics. +2: +2: +2: +2: There were 2 NOTEs +2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: 2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm @@ -226836,14 +226874,6 @@ 2: 2: This run will generate roughly 0 Mb of data 2: -2: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerBasicMD_input.mdp]: -2: You are using a plain Coulomb cut-off, which might produce artifacts. -2: You might want to consider using PME electrostatics. -2: -2: -2: -2: There were 2 NOTEs -2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times @@ -226852,6 +226882,14 @@ 2: 2: Number of degrees of freedom in T-Coupling group System is 18.00 2: +2: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerBasicMD_input.mdp]: +2: You are using a plain Coulomb cut-off, which might produce artifacts. +2: You might want to consider using PME electrostatics. +2: +2: +2: +2: There were 2 NOTEs +2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: 2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm @@ -226861,15 +226899,7 @@ 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data -2: -2: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerBasicMD_input.mdp]: -2: You are using a plain Coulomb cut-off, which might produce artifacts. -2: You might want to consider using PME electrostatics. -2: -2: -2: -2: There were 2 NOTEs -2: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +2: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 2: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerBasicMD.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 2: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 2: @@ -226886,17 +226916,21 @@ 2: 2: Writing final coordinates. 2: -2: NOTE: 48 % of the run time was spent communicating energies, +2: NOTE: 11 % of the run time was spent in domain decomposition, +2: 0 % of the run time was spent in pair search, +2: you might want to increase nstlist (this has no effect on accuracy) +2: +2: NOTE: 15 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 0.054 0.014 397.3 +2: Time: 1.415 0.354 399.8 2: (ns/day) (hour/ns) -2: Performance: 37.319 0.643 -2: [ OK ] GmxApiTest.RunnerBasicMD (356 ms) +2: Performance: 1.430 16.779 +2: [ OK ] GmxApiTest.RunnerBasicMD (2441 ms) 2: [ RUN ] GmxApiTest.RunnerReinitialize -2: Setting the LD random seed to -1073743879 -2: Setting the LD random seed to -402690071 +2: Setting the LD random seed to -276960513 +2: Setting the LD random seed to -1480859649 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 @@ -226912,14 +226946,6 @@ 2: 2: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro' 2: -2: Generated 331705 of the 331705 1-4 parameter combinations -2: -2: Excluding 2 bonded neighbours molecule type 'SOL' -2: -2: Excluding 3 bonded neighbours molecule type 'methane' -2: -2: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro' -2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times @@ -226928,10 +226954,6 @@ 2: 2: Number of degrees of freedom in T-Coupling group System is 18.00 2: -2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -2: -2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm -2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. 2: You might want to consider using PME electrostatics. @@ -226940,12 +226962,24 @@ 2: 2: There were 2 NOTEs 2: +2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +2: +2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm +2: 2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm 2: 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data 2: +2: Generated 331705 of the 331705 1-4 parameter combinations +2: +2: Excluding 2 bonded neighbours molecule type 'SOL' +2: +2: Excluding 3 bonded neighbours molecule type 'methane' +2: +2: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro' +2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times @@ -226954,6 +226988,14 @@ 2: 2: Number of degrees of freedom in T-Coupling group System is 18.00 2: +2: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize_input.mdp]: +2: You are using a plain Coulomb cut-off, which might produce artifacts. +2: You might want to consider using PME electrostatics. +2: +2: +2: +2: There were 2 NOTEs +2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: 2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm @@ -226963,15 +227005,7 @@ 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data -2: -2: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize_input.mdp]: -2: You are using a plain Coulomb cut-off, which might produce artifacts. -2: You might want to consider using PME electrostatics. -2: -2: -2: -2: There were 2 NOTEs -2: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +2: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 2: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 2: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 2: @@ -226996,14 +227030,14 @@ 2: 2: Writing final coordinates. 2: -2: NOTE: 46 % of the run time was spent communicating energies, +2: NOTE: 49 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 0.051 0.013 397.7 +2: Time: 0.252 0.063 399.0 2: (ns/day) (hour/ns) -2: Performance: 277.813 0.086 -2: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +2: Performance: 56.066 0.428 +2: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 2: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 2: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 2: @@ -227020,20 +227054,24 @@ 2: 2: Writing final coordinates. 2: -2: NOTE: 46 % of the run time was spent communicating energies, +2: NOTE: 12 % of the run time was spent in domain decomposition, +2: 0 % of the run time was spent in pair search, +2: you might want to increase nstlist (this has no effect on accuracy) +2: +2: NOTE: 7 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 0.044 0.011 397.5 +2: Time: 2.633 0.659 399.9 2: (ns/day) (hour/ns) -2: Performance: 319.293 0.075 -2: [ OK ] GmxApiTest.RunnerReinitialize (358 ms) +2: Performance: 5.381 4.460 +2: Setting the LD random seed to -100665429 +2: [ OK ] GmxApiTest.RunnerReinitialize (3508 ms) 2: [ RUN ] GmxApiTest.RunnerChainedMD -2: Setting the LD random seed to -40906766 -2: Setting the LD random seed to -1814839385 +2: Setting the LD random seed to -336216321 +2: Generating 1-4 interactions: fudge = 0.5 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations -2: Generating 1-4 interactions: fudge = 0.5 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 @@ -227046,14 +227084,6 @@ 2: 2: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro' 2: -2: Generated 331705 of the 331705 1-4 parameter combinations -2: -2: Excluding 2 bonded neighbours molecule type 'SOL' -2: -2: Excluding 3 bonded neighbours molecule type 'methane' -2: -2: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro' -2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times @@ -227062,6 +227092,14 @@ 2: 2: Number of degrees of freedom in T-Coupling group System is 18.00 2: +2: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD_input.mdp]: +2: You are using a plain Coulomb cut-off, which might produce artifacts. +2: You might want to consider using PME electrostatics. +2: +2: +2: +2: There were 2 NOTEs +2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: 2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm @@ -227072,13 +227110,13 @@ 2: 2: This run will generate roughly 0 Mb of data 2: -2: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD_input.mdp]: -2: You are using a plain Coulomb cut-off, which might produce artifacts. -2: You might want to consider using PME electrostatics. +2: Generated 331705 of the 331705 1-4 parameter combinations 2: +2: Excluding 2 bonded neighbours molecule type 'SOL' 2: +2: Excluding 3 bonded neighbours molecule type 'methane' 2: -2: There were 2 NOTEs +2: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro' 2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an @@ -227088,6 +227126,14 @@ 2: 2: Number of degrees of freedom in T-Coupling group System is 18.00 2: +2: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD_input.mdp]: +2: You are using a plain Coulomb cut-off, which might produce artifacts. +2: You might want to consider using PME electrostatics. +2: +2: +2: +2: There were 2 NOTEs +2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: 2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm @@ -227097,15 +227143,7 @@ 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data -2: -2: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD_input.mdp]: -2: You are using a plain Coulomb cut-off, which might produce artifacts. -2: You might want to consider using PME electrostatics. -2: -2: -2: -2: There were 2 NOTEs -2: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +2: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 2: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 2: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 2: @@ -227122,20 +227160,24 @@ 2: 2: Writing final coordinates. 2: -2: NOTE: 47 % of the run time was spent communicating energies, +2: NOTE: 11 % of the run time was spent in domain decomposition, +2: 0 % of the run time was spent in pair search, +2: you might want to increase nstlist (this has no effect on accuracy) +2: +2: NOTE: 22 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 0.040 0.010 396.4 +2: Time: 1.774 0.444 399.9 2: (ns/day) (hour/ns) -2: Performance: 49.696 0.483 +2: Performance: 1.141 21.031 2: trr version: GMX_trn_file (single precision) 2: +2: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +2: Setting nsteps to 4 2: trr version: GMX_trn_file (single precision) 2: 2: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -2: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -2: Setting nsteps to 4 2: Setting nsteps to 4 2: Input file: 2: Run start step 0 @@ -227149,6 +227191,11 @@ 2: Output file: 2: Run start step 0 2: Run start time 0 ps +2: Step to be made during run 4 +2: Runtime for the run 0.0078125 ps +2: Run end step 4 +2: Run end time 0.0078125 ps +2: 2: Input file: 2: Run start step 0 2: Run start time 0 ps @@ -227166,12 +227213,7 @@ 2: Run end step 4 2: Run end time 0.0078125 ps 2: -2: Step to be made during run 4 -2: Runtime for the run 0.0078125 ps -2: Run end step 4 -2: Run end time 0.0078125 ps -2: -2: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +2: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 2: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 2: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 2: @@ -227188,21 +227230,21 @@ 2: 2: Writing final coordinates. 2: -2: NOTE: 49 % of the run time was spent communicating energies, +2: +2: NOTE: 5 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 0.047 0.012 397.0 +2: Time: 1.156 0.301 384.2 2: (ns/day) (hour/ns) -2: Performance: 42.328 0.567 +2: Performance: 1.682 14.270 2: -2: -2: [ OK ] GmxApiTest.RunnerChainedMD (293 ms) +2: [ OK ] GmxApiTest.RunnerChainedMD (3761 ms) 2: [ RUN ] GmxApiTest.Status 2: [ OK ] GmxApiTest.Status (0 ms) 2: [ RUN ] GmxApiTest.ApiRunnerStopSignalClient -2: Setting the LD random seed to 536248120 -2: Setting the LD random seed to -472425499 +2: Setting the LD random seed to -134382604 +2: Setting the LD random seed to -4325699 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 @@ -227218,14 +227260,6 @@ 2: 2: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro' 2: -2: Generated 331705 of the 331705 1-4 parameter combinations -2: -2: Excluding 2 bonded neighbours molecule type 'SOL' -2: -2: Excluding 3 bonded neighbours molecule type 'methane' -2: -2: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro' -2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times @@ -227236,6 +227270,14 @@ 2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: +2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm +2: +2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm +2: +2: Note that mdrun will redetermine rlist based on the actual pair-list setup +2: +2: This run will generate roughly 0 Mb of data +2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. 2: You might want to consider using PME electrostatics. @@ -227244,13 +227286,13 @@ 2: 2: There were 2 NOTEs 2: -2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm +2: Generated 331705 of the 331705 1-4 parameter combinations 2: -2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm +2: Excluding 2 bonded neighbours molecule type 'SOL' 2: -2: Note that mdrun will redetermine rlist based on the actual pair-list setup +2: Excluding 3 bonded neighbours molecule type 'methane' 2: -2: This run will generate roughly 0 Mb of data +2: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro' 2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an @@ -227260,6 +227302,14 @@ 2: 2: Number of degrees of freedom in T-Coupling group System is 18.00 2: +2: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient_input.mdp]: +2: You are using a plain Coulomb cut-off, which might produce artifacts. +2: You might want to consider using PME electrostatics. +2: +2: +2: +2: There were 2 NOTEs +2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: 2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm @@ -227269,15 +227319,7 @@ 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data -2: -2: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient_input.mdp]: -2: You are using a plain Coulomb cut-off, which might produce artifacts. -2: You might want to consider using PME electrostatics. -2: -2: -2: -2: There were 2 NOTEs -2: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +2: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 2: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 2: Changing nstlist from 10 to 1, rlist from 1.057 to 1 2: @@ -227297,19 +227339,23 @@ 2: 2: Dynamic load balancing report: 2: DLB was off during the run due to low measured imbalance. -2: Average load imbalance: 15.8%. -2: The balanceable part of the MD step is 8%, load imbalance is computed from this. -2: Part of the total run time spent waiting due to load imbalance: 1.3%. +2: Average load imbalance: 56.9%. +2: The balanceable part of the MD step is 0%, load imbalance is computed from this. +2: Part of the total run time spent waiting due to load imbalance: 0.2%. +2: 2: +2: NOTE: 30 % of the run time was spent in domain decomposition, +2: 0 % of the run time was spent in pair search, +2: you might want to increase nstlist (this has no effect on accuracy) 2: -2: NOTE: 43 % of the run time was spent communicating energies, +2: NOTE: 22 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 0.041 0.010 396.7 +2: Time: 0.550 0.138 399.4 2: (ns/day) (hour/ns) -2: Performance: 81.201 0.296 -2: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +2: Performance: 6.123 3.920 +2: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 2: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 2: Overriding nsteps with value passed on the command line: 4 steps, 0.00781 ps 2: Changing nstlist from 10 to 1, rlist from 1.057 to 1 @@ -227329,22 +227375,26 @@ 2: 2: Dynamic load balancing report: 2: DLB was off during the run due to low measured imbalance. -2: Average load imbalance: 9.4%. -2: The balanceable part of the MD step is 9%, load imbalance is computed from this. -2: Part of the total run time spent waiting due to load imbalance: 0.8%. +2: Average load imbalance: 16.8%. +2: The balanceable part of the MD step is 0%, load imbalance is computed from this. +2: Part of the total run time spent waiting due to load imbalance: 0.0%. 2: 2: -2: NOTE: 47 % of the run time was spent communicating energies, +2: NOTE: 42 % of the run time was spent in domain decomposition, +2: 3 % of the run time was spent in pair search, +2: you might want to increase nstlist (this has no effect on accuracy) +2: +2: NOTE: 9 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 0.044 0.011 394.9 +2: Time: 1.927 0.482 399.8 2: (ns/day) (hour/ns) -2: Performance: 30.403 0.789 -2: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (320 ms) +2: Performance: 0.700 34.269 +2: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (4290 ms) 2: [ RUN ] GmxApiTest.SystemConstruction -2: Setting the LD random seed to -950545 -2: Setting the LD random seed to -772575493 +2: Setting the LD random seed to -1082394633 +2: Setting the LD random seed to 1677717197 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 @@ -227360,22 +227410,22 @@ 2: 2: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro' 2: -2: Generated 331705 of the 331705 1-4 parameter combinations -2: -2: Excluding 2 bonded neighbours molecule type 'SOL' -2: -2: Excluding 3 bonded neighbours molecule type 'methane' -2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 2: the time step of 2.0e-03 ps. 2: Maybe you forgot to change the constraints mdp option. 2: -2: -2: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro' 2: Number of degrees of freedom in T-Coupling group System is 18.00 2: +2: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_SystemConstruction_input.mdp]: +2: You are using a plain Coulomb cut-off, which might produce artifacts. +2: You might want to consider using PME electrostatics. +2: +2: +2: +2: There were 2 NOTEs +2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: 2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm @@ -227386,13 +227436,13 @@ 2: 2: This run will generate roughly 0 Mb of data 2: -2: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_SystemConstruction_input.mdp]: -2: You are using a plain Coulomb cut-off, which might produce artifacts. -2: You might want to consider using PME electrostatics. +2: Generated 331705 of the 331705 1-4 parameter combinations 2: +2: Excluding 2 bonded neighbours molecule type 'SOL' 2: +2: Excluding 3 bonded neighbours molecule type 'methane' 2: -2: There were 2 NOTEs +2: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro' 2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an @@ -227402,6 +227452,14 @@ 2: 2: Number of degrees of freedom in T-Coupling group System is 18.00 2: +2: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_SystemConstruction_input.mdp]: +2: You are using a plain Coulomb cut-off, which might produce artifacts. +2: You might want to consider using PME electrostatics. +2: +2: +2: +2: There were 2 NOTEs +2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: 2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm @@ -227411,25 +227469,17 @@ 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data -2: -2: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_SystemConstruction_input.mdp]: -2: You are using a plain Coulomb cut-off, which might produce artifacts. -2: You might want to consider using PME electrostatics. -2: -2: -2: -2: There were 2 NOTEs -2: [ OK ] GmxApiTest.SystemConstruction (264 ms) +2: [ OK ] GmxApiTest.SystemConstruction (1431 ms) 2: [ RUN ] GmxApiTest.SaneVersionComparisons 2: [ OK ] GmxApiTest.SaneVersionComparisons (0 ms) 2: [ RUN ] GmxApiTest.VersionNamed0_1_Features 2: [ OK ] GmxApiTest.VersionNamed0_1_Features (0 ms) -2: [----------] 13 tests from GmxApiTest (2043 ms total) +2: [----------] 13 tests from GmxApiTest (19520 ms total) 2: 2: [----------] Global test environment tear-down -2: [==========] 13 tests from 1 test suite ran. (2078 ms total) +2: [==========] 13 tests from 1 test suite ran. (19836 ms total) 2: [ PASSED ] 13 tests. - 2/96 Test #2: GmxapiMpiTests ............................... Passed 2.46 sec + 2/96 Test #2: GmxapiMpiTests ............................... Passed 20.95 sec test 3 Start 3: GmxapiInternalInterfaceTests @@ -227457,7 +227507,7 @@ 3: 3: 3: There were 2 NOTEs -3: Setting the LD random seed to -147103134 +3: Setting the LD random seed to 1061134271 3: 3: Generated 331705 of the 331705 non-bonded parameter combinations 3: @@ -227478,7 +227528,7 @@ 3: Note that mdrun will redetermine rlist based on the actual pair-list setup 3: 3: This run will generate roughly 0 Mb of data -3: [ OK ] GmxApiTest.BuildApiWorkflowImpl (547 ms) +3: [ OK ] GmxApiTest.BuildApiWorkflowImpl (1970 ms) 3: [ RUN ] GmxApiTest.CreateApiWorkflow 3: Generating 1-4 interactions: fudge = 0.5 3: @@ -227497,7 +227547,7 @@ 3: 3: 3: There were 2 NOTEs -3: Setting the LD random seed to -5775396 +3: Setting the LD random seed to 1608776953 3: 3: Generated 331705 of the 331705 non-bonded parameter combinations 3: @@ -227518,13 +227568,13 @@ 3: Note that mdrun will redetermine rlist based on the actual pair-list setup 3: 3: This run will generate roughly 0 Mb of data -3: [ OK ] GmxApiTest.CreateApiWorkflow (265 ms) -3: [----------] 2 tests from GmxApiTest (812 ms total) +3: [ OK ] GmxApiTest.CreateApiWorkflow (1749 ms) +3: [----------] 2 tests from GmxApiTest (3720 ms total) 3: 3: [----------] Global test environment tear-down -3: [==========] 2 tests from 1 test suite ran. (838 ms total) +3: [==========] 2 tests from 1 test suite ran. (3907 ms total) 3: [ PASSED ] 2 tests. - 3/96 Test #3: GmxapiInternalInterfaceTests ................. Passed 1.13 sec + 3/96 Test #3: GmxapiInternalInterfaceTests ................. Passed 4.80 sec test 4 Start 4: GmxapiInternalsMpiTests @@ -227535,7 +227585,11 @@ 4: [----------] Global test environment set-up. 4: [----------] 2 tests from GmxApiTest 4: [ RUN ] GmxApiTest.BuildApiWorkflowImpl -4: Setting the LD random seed to -83890179 +4: Setting the LD random seed to -681658369 +4: Setting the LD random seed to -1132595481 +4: +4: Generated 331705 of the 331705 non-bonded parameter combinations +4: Generating 1-4 interactions: fudge = 0.5 4: 4: Generated 331705 of the 331705 non-bonded parameter combinations 4: Generating 1-4 interactions: fudge = 0.5 @@ -227547,7 +227601,6 @@ 4: Excluding 3 bonded neighbours molecule type 'methane' 4: 4: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro' -4: Setting the LD random seed to 771596799 4: 4: NOTE 1 [file spc_and_methane.top, line 33]: 4: The bond in molecule-type methane between atoms 1 C and 2 H1 has an @@ -227575,9 +227628,6 @@ 4: 4: This run will generate roughly 0 Mb of data 4: -4: Generated 331705 of the 331705 non-bonded parameter combinations -4: Generating 1-4 interactions: fudge = 0.5 -4: 4: Generated 331705 of the 331705 1-4 parameter combinations 4: 4: Excluding 2 bonded neighbours molecule type 'SOL' @@ -227594,6 +227644,14 @@ 4: 4: Number of degrees of freedom in T-Coupling group System is 18.00 4: +4: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary/GmxApiTest_BuildApiWorkflowImpl_input.mdp]: +4: You are using a plain Coulomb cut-off, which might produce artifacts. +4: You might want to consider using PME electrostatics. +4: +4: +4: +4: There were 2 NOTEs +4: 4: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 4: 4: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm @@ -227603,18 +227661,10 @@ 4: Note that mdrun will redetermine rlist based on the actual pair-list setup 4: 4: This run will generate roughly 0 Mb of data -4: -4: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary/GmxApiTest_BuildApiWorkflowImpl_input.mdp]: -4: You are using a plain Coulomb cut-off, which might produce artifacts. -4: You might want to consider using PME electrostatics. -4: -4: -4: -4: There were 2 NOTEs -4: [ OK ] GmxApiTest.BuildApiWorkflowImpl (468 ms) +4: [ OK ] GmxApiTest.BuildApiWorkflowImpl (2099 ms) 4: [ RUN ] GmxApiTest.CreateApiWorkflow -4: Setting the LD random seed to 1543467007 -4: Setting the LD random seed to -279056386 +4: Setting the LD random seed to 1044315519 +4: Setting the LD random seed to -134349313 4: 4: Generated 331705 of the 331705 non-bonded parameter combinations 4: Generating 1-4 interactions: fudge = 0.5 @@ -227624,20 +227674,12 @@ 4: 4: Generated 331705 of the 331705 1-4 parameter combinations 4: -4: Generated 331705 of the 331705 1-4 parameter combinations -4: -4: Excluding 2 bonded neighbours molecule type 'SOL' -4: -4: Excluding 3 bonded neighbours molecule type 'methane' -4: 4: Excluding 2 bonded neighbours molecule type 'SOL' 4: 4: Excluding 3 bonded neighbours molecule type 'methane' 4: 4: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro' 4: -4: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro' -4: 4: NOTE 1 [file spc_and_methane.top, line 33]: 4: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 4: estimated oscillational period of 1.1e-02 ps, which is less than 10 times @@ -227646,40 +227688,41 @@ 4: 4: Number of degrees of freedom in T-Coupling group System is 18.00 4: -4: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +4: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary/GmxApiTest_CreateApiWorkflow_input.mdp]: +4: You are using a plain Coulomb cut-off, which might produce artifacts. +4: You might want to consider using PME electrostatics. 4: -4: NOTE 1 [file spc_and_methane.top, line 33]: -4: The bond in molecule-type methane between atoms 1 C and 2 H1 has an -4: estimated oscillational period of 1.1e-02 ps, which is less than 10 times -4: the time step of 2.0e-03 ps. -4: Maybe you forgot to change the constraints mdp option. 4: 4: +4: There were 2 NOTEs +4: +4: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +4: 4: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 4: 4: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm 4: 4: Note that mdrun will redetermine rlist based on the actual pair-list setup 4: -4: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary/GmxApiTest_CreateApiWorkflow_input.mdp]: -4: You are using a plain Coulomb cut-off, which might produce artifacts. -4: You might want to consider using PME electrostatics. -4: -4: -4: Number of degrees of freedom in T-Coupling group System is 18.00 +4: This run will generate roughly 0 Mb of data 4: +4: Generated 331705 of the 331705 1-4 parameter combinations 4: -4: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +4: Excluding 2 bonded neighbours molecule type 'SOL' 4: -4: There were 2 NOTEs +4: Excluding 3 bonded neighbours molecule type 'methane' 4: -4: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary/GmxApiTest_CreateApiWorkflow_input.mdp]: -4: You are using a plain Coulomb cut-off, which might produce artifacts. -4: You might want to consider using PME electrostatics. +4: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro' 4: +4: NOTE 1 [file spc_and_methane.top, line 33]: +4: The bond in molecule-type methane between atoms 1 C and 2 H1 has an +4: estimated oscillational period of 1.1e-02 ps, which is less than 10 times +4: the time step of 2.0e-03 ps. +4: Maybe you forgot to change the constraints mdp option. 4: +4: Number of degrees of freedom in T-Coupling group System is 18.00 4: -4: There were 2 NOTEs +4: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 4: 4: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 4: @@ -227688,14 +227731,21 @@ 4: Note that mdrun will redetermine rlist based on the actual pair-list setup 4: 4: This run will generate roughly 0 Mb of data -4: This run will generate roughly 0 Mb of data -4: [ OK ] GmxApiTest.CreateApiWorkflow (273 ms) -4: [----------] 2 tests from GmxApiTest (784 ms total) +4: +4: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary/GmxApiTest_CreateApiWorkflow_input.mdp]: +4: You are using a plain Coulomb cut-off, which might produce artifacts. +4: You might want to consider using PME electrostatics. +4: +4: +4: +4: There were 2 NOTEs +4: [ OK ] GmxApiTest.CreateApiWorkflow (1744 ms) +4: [----------] 2 tests from GmxApiTest (3851 ms total) 4: 4: [----------] Global test environment tear-down -4: [==========] 2 tests from 1 test suite ran. (811 ms total) +4: [==========] 2 tests from 1 test suite ran. (4086 ms total) 4: [ PASSED ] 2 tests. - 4/96 Test #4: GmxapiInternalsMpiTests ...................... Passed 1.19 sec + 4/96 Test #4: GmxapiInternalsMpiTests ...................... Passed 5.34 sec test 5 Start 5: NbLibListedForcesTests @@ -227720,8 +227770,8 @@ 5: [ RUN ] NBlibTest.EndToEndListedComparison 5: [ OK ] NBlibTest.EndToEndListedComparison (0 ms) 5: [ RUN ] NBlibTest.shiftForcesAreCorrect -5: [ OK ] NBlibTest.shiftForcesAreCorrect (13 ms) -5: [----------] 8 tests from NBlibTest (14 ms total) +5: [ OK ] NBlibTest.shiftForcesAreCorrect (102 ms) +5: [----------] 8 tests from NBlibTest (103 ms total) 5: 5: [----------] 1 test from Kernels 5: [ RUN ] Kernels.HarmonicScalarKernelCanCompute @@ -227778,8 +227828,8 @@ 5: 5: [----------] 1 test from LinearChainDataFixture 5: [ RUN ] LinearChainDataFixture.Multithreading -5: [ OK ] LinearChainDataFixture.Multithreading (0 ms) -5: [----------] 1 test from LinearChainDataFixture (0 ms total) +5: [ OK ] LinearChainDataFixture.Multithreading (73 ms) +5: [----------] 1 test from LinearChainDataFixture (73 ms total) 5: 5: [----------] 2 tests from ListedShims 5: [ RUN ] ListedShims.ParameterConversion @@ -227859,9 +227909,9 @@ 5: [----------] 1 test from ListedTransformations (0 ms total) 5: 5: [----------] Global test environment tear-down -5: [==========] 44 tests from 22 test suites ran. (17 ms total) +5: [==========] 44 tests from 22 test suites ran. (179 ms total) 5: [ PASSED ] 44 tests. - 5/96 Test #5: NbLibListedForcesTests ....................... Passed 0.49 sec + 5/96 Test #5: NbLibListedForcesTests ....................... Passed 0.92 sec test 6 Start 6: NbLibSamplesTestArgon @@ -227872,7 +227922,7 @@ 6: final forces on particle 0: x -0.412993 y -1.098256 z -0.113191 6: initial position of particle 0: x 0.794000 y 1.439000 z 0.610000 6: final position of particle 0: x 0.789162 y 1.271508 z 0.819867 - 6/96 Test #6: NbLibSamplesTestArgon ........................ Passed 0.26 sec + 6/96 Test #6: NbLibSamplesTestArgon ........................ Passed 0.40 sec test 7 Start 7: NbLibSamplesTestMethaneWater @@ -227881,7 +227931,7 @@ 7: Test timeout computed to be: 1500 7: initial position of particle 0: x 0.005000 y 0.600000 z 0.244000 7: final position of particle 9: x 77.358398 y 5.324913 z -80.600098 - 7/96 Test #7: NbLibSamplesTestMethaneWater ................. Passed 0.27 sec + 7/96 Test #7: NbLibSamplesTestMethaneWater ................. Passed 0.48 sec test 8 Start 8: NbLibUtilTests @@ -227934,7 +227984,7 @@ 8: [----------] Global test environment tear-down 8: [==========] 16 tests from 2 test suites ran. (0 ms total) 8: [ PASSED ] 16 tests. - 8/96 Test #8: NbLibUtilTests ............................... Passed 0.31 sec + 8/96 Test #8: NbLibUtilTests ............................... Passed 0.79 sec test 9 Start 9: NbLibSetupTests @@ -228071,7 +228121,7 @@ 9: [----------] Global test environment tear-down 9: [==========] 57 tests from 3 test suites ran. (2 ms total) 9: [ PASSED ] 57 tests. - 9/96 Test #9: NbLibSetupTests .............................. Passed 0.32 sec + 9/96 Test #9: NbLibSetupTests .............................. Passed 1.10 sec test 10 Start 10: NbLibTprTests @@ -228116,7 +228166,7 @@ 10: Note that mdrun will redetermine rlist based on the actual pair-list setup 10: 10: This run will generate roughly 0 Mb of data -10: [ OK ] TprReaderTest.SimDBTprIsCreated (8 ms) +10: [ OK ] TprReaderTest.SimDBTprIsCreated (104 ms) 10: [ RUN ] TprReaderTest.Spc2Reads 10: 10: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests/Testing/Temporary/TprReaderTest_Spc2Reads_input.mdp]: @@ -228162,7 +228212,7 @@ 10: Note that mdrun will redetermine rlist based on the actual pair-list setup 10: 10: This run will generate roughly 0 Mb of data -10: [ OK ] TprReaderTest.Spc2Reads (6 ms) +10: [ OK ] TprReaderTest.Spc2Reads (63 ms) 10: [ RUN ] TprReaderTest.ArgonImportedDataIsCorrect 10: 10: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests/Testing/Temporary/TprReaderTest_ArgonImportedDataIsCorrect_input.mdp]: @@ -228198,7 +228248,7 @@ 10: Note that mdrun will redetermine rlist based on the actual pair-list setup 10: 10: This run will generate roughly 0 Mb of data -10: [ OK ] TprReaderTest.ArgonImportedDataIsCorrect (5 ms) +10: [ OK ] TprReaderTest.ArgonImportedDataIsCorrect (44 ms) 10: [ RUN ] TprReaderTest.FCfromTprDataWorks 10: 10: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/tests/Testing/Temporary/TprReaderTest_FCfromTprDataWorks_input.mdp]: @@ -228234,13 +228284,13 @@ 10: Note that mdrun will redetermine rlist based on the actual pair-list setup 10: 10: This run will generate roughly 0 Mb of data -10: [ OK ] TprReaderTest.FCfromTprDataWorks (6 ms) -10: [----------] 4 tests from TprReaderTest (27 ms total) +10: [ OK ] TprReaderTest.FCfromTprDataWorks (43 ms) +10: [----------] 4 tests from TprReaderTest (256 ms total) 10: 10: [----------] Global test environment tear-down -10: [==========] 4 tests from 1 test suite ran. (47 ms total) +10: [==========] 4 tests from 1 test suite ran. (459 ms total) 10: [ PASSED ] 4 tests. -10/96 Test #10: NbLibTprTests ................................ Passed 0.35 sec +10/96 Test #10: NbLibTprTests ................................ Passed 1.18 sec test 11 Start 11: NbLibIntegrationTests @@ -228251,7 +228301,7 @@ 11: [----------] Global test environment set-up. 11: [----------] 20 tests from NBlibTest 11: [ RUN ] NBlibTest.GmxForceCalculatorCanCompute -11: [ OK ] NBlibTest.GmxForceCalculatorCanCompute (0 ms) +11: [ OK ] NBlibTest.GmxForceCalculatorCanCompute (1 ms) 11: [ RUN ] NBlibTest.ArgonVirialsAreCorrect 11: [ OK ] NBlibTest.ArgonVirialsAreCorrect (0 ms) 11: [ RUN ] NBlibTest.ArgonEnergiesAreCorrect @@ -228261,7 +228311,7 @@ 11: [ RUN ] NBlibTest.SpcMethanolForcesAreCorrect 11: [ OK ] NBlibTest.SpcMethanolForcesAreCorrect (0 ms) 11: [ RUN ] NBlibTest.ExpectedNumberOfForces -11: [ OK ] NBlibTest.ExpectedNumberOfForces (0 ms) +11: [ OK ] NBlibTest.ExpectedNumberOfForces (17 ms) 11: [ RUN ] NBlibTest.CanIntegrateSystem 11: [ OK ] NBlibTest.CanIntegrateSystem (0 ms) 11: [ RUN ] NBlibTest.UpdateChangesForces @@ -228273,7 +228323,7 @@ 11: [ RUN ] NBlibTest.CanConstructSimulationState 11: [ OK ] NBlibTest.CanConstructSimulationState (0 ms) 11: [ RUN ] NBlibTest.SimulationStateThrowsCoordinateNAN -11: [ OK ] NBlibTest.SimulationStateThrowsCoordinateNAN (0 ms) +11: [ OK ] NBlibTest.SimulationStateThrowsCoordinateNAN (16 ms) 11: [ RUN ] NBlibTest.SimulationStateThrowsCoordinateINF 11: [ OK ] NBlibTest.SimulationStateThrowsCoordinateINF (0 ms) 11: [ RUN ] NBlibTest.SimulationStateThrowsVelocityNAN @@ -228290,12 +228340,12 @@ 11: [ OK ] NBlibTest.SimulationStateHasCorrectCoordinates (0 ms) 11: [ RUN ] NBlibTest.SimulationStateHasCorrectVelocities 11: [ OK ] NBlibTest.SimulationStateHasCorrectVelocities (0 ms) -11: [----------] 20 tests from NBlibTest (5 ms total) +11: [----------] 20 tests from NBlibTest (40 ms total) 11: 11: [----------] Global test environment tear-down -11: [==========] 20 tests from 1 test suite ran. (5 ms total) +11: [==========] 20 tests from 1 test suite ran. (40 ms total) 11: [ PASSED ] 20 tests. -11/96 Test #11: NbLibIntegrationTests ........................ Passed 0.30 sec +11/96 Test #11: NbLibIntegrationTests ........................ Passed 0.91 sec test 12 Start 12: NbLibIntegratorTests @@ -228312,7 +228362,7 @@ 12: [----------] Global test environment tear-down 12: [==========] 1 test from 1 test suite ran. (0 ms total) 12: [ PASSED ] 1 test. -12/96 Test #12: NbLibIntegratorTests ......................... Passed 0.30 sec +12/96 Test #12: NbLibIntegratorTests ......................... Passed 0.96 sec test 13 Start 13: TestUtilsUnitTests @@ -228323,7 +228373,7 @@ 13: [----------] Global test environment set-up. 13: [----------] 10 tests from InteractiveTestHelperTest 13: [ RUN ] InteractiveTestHelperTest.ChecksSimpleSession -13: [ OK ] InteractiveTestHelperTest.ChecksSimpleSession (0 ms) +13: [ OK ] InteractiveTestHelperTest.ChecksSimpleSession (9 ms) 13: [ RUN ] InteractiveTestHelperTest.ChecksSessionWithoutLastNewline 13: [ OK ] InteractiveTestHelperTest.ChecksSessionWithoutLastNewline (0 ms) 13: [ RUN ] InteractiveTestHelperTest.ChecksSessionWithMissingOutput @@ -228342,7 +228392,7 @@ 13: [ OK ] InteractiveTestHelperTest.DetectsMissingInput (0 ms) 13: [ RUN ] InteractiveTestHelperTest.DetectsExtraInput 13: [ OK ] InteractiveTestHelperTest.DetectsExtraInput (0 ms) -13: [----------] 10 tests from InteractiveTestHelperTest (3 ms total) +13: [----------] 10 tests from InteractiveTestHelperTest (11 ms total) 13: 13: [----------] 10 tests from NameOfTestFromTupleTest 13: [ RUN ] NameOfTestFromTupleTest.WorksWithEmptyTuple @@ -228416,7 +228466,7 @@ 13: [ RUN ] ReferenceDataTest.HandlesKeyValueTreeExtraKey 13: [ OK ] ReferenceDataTest.HandlesKeyValueTreeExtraKey (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesKeyValueTreeMissingKey -13: [ OK ] ReferenceDataTest.HandlesKeyValueTreeMissingKey (0 ms) +13: [ OK ] ReferenceDataTest.HandlesKeyValueTreeMissingKey (33 ms) 13: [ RUN ] ReferenceDataTest.HandlesAnysWithIncorrectValue 13: [ OK ] ReferenceDataTest.HandlesAnysWithIncorrectValue (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesAnysWithIncorrectType @@ -228442,16 +228492,16 @@ 13: [ RUN ] ReferenceDataTest.HandlesReadingValues 13: [ OK ] ReferenceDataTest.HandlesReadingValues (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithoutChanges -13: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithoutChanges (0 ms) +13: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithoutChanges (12 ms) 13: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithValueChanges -13: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithValueChanges (0 ms) +13: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithValueChanges (1 ms) 13: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithTypeChanges 13: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithTypeChanges (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges 13: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries 13: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries (0 ms) -13: [----------] 37 tests from ReferenceDataTest (8 ms total) +13: [----------] 37 tests from ReferenceDataTest (54 ms total) 13: 13: [----------] 7 tests from FloatingPointDifferenceTest 13: [ RUN ] FloatingPointDifferenceTest.HandlesEqualValues @@ -228487,15 +228537,15 @@ 13: [ RUN ] XvgTests.CheckMissing 13: [ OK ] XvgTests.CheckMissing (0 ms) 13: [ RUN ] XvgTests.CheckExtra -13: [ OK ] XvgTests.CheckExtra (0 ms) +13: [ OK ] XvgTests.CheckExtra (12 ms) 13: [ RUN ] XvgTests.ReadIncorrect 13: [ OK ] XvgTests.ReadIncorrect (0 ms) -13: [----------] 4 tests from XvgTests (1 ms total) +13: [----------] 4 tests from XvgTests (14 ms total) 13: 13: [----------] Global test environment tear-down -13: [==========] 75 tests from 7 test suites ran. (13 ms total) +13: [==========] 75 tests from 7 test suites ran. (80 ms total) 13: [ PASSED ] 75 tests. -13/96 Test #13: TestUtilsUnitTests ........................... Passed 0.30 sec +13/96 Test #13: TestUtilsUnitTests ........................... Passed 0.82 sec test 14 Start 14: TestUtilsMpiUnitTests @@ -228512,7 +228562,7 @@ 14: [----------] Global test environment tear-down 14: [==========] 1 test from 1 test suite ran. (0 ms total) 14: [ PASSED ] 1 test. -14/96 Test #14: TestUtilsMpiUnitTests ........................ Passed 0.36 sec +14/96 Test #14: TestUtilsMpiUnitTests ........................ Passed 1.54 sec test 15 Start 15: UtilityUnitTests @@ -229178,12 +229228,12 @@ 15: [ RUN ] KeyValueTreeSerializerTest.EmptyTree 15: [ OK ] KeyValueTreeSerializerTest.EmptyTree (0 ms) 15: [ RUN ] KeyValueTreeSerializerTest.SimpleObject -15: [ OK ] KeyValueTreeSerializerTest.SimpleObject (0 ms) +15: [ OK ] KeyValueTreeSerializerTest.SimpleObject (3 ms) 15: [ RUN ] KeyValueTreeSerializerTest.ObjectWithArrays 15: [ OK ] KeyValueTreeSerializerTest.ObjectWithArrays (0 ms) 15: [ RUN ] KeyValueTreeSerializerTest.ObjectWithObjects 15: [ OK ] KeyValueTreeSerializerTest.ObjectWithObjects (0 ms) -15: [----------] 4 tests from KeyValueTreeSerializerTest (0 ms total) +15: [----------] 4 tests from KeyValueTreeSerializerTest (3 ms total) 15: 15: [----------] 7 tests from TreeValueTransformTest 15: [ RUN ] TreeValueTransformTest.SimpleTransforms @@ -229200,7 +229250,7 @@ 15: [ OK ] TreeValueTransformTest.ScopedTransformRules (0 ms) 15: [ RUN ] TreeValueTransformTest.CanAssignUserMultiValue 15: [ OK ] TreeValueTransformTest.CanAssignUserMultiValue (0 ms) -15: [----------] 7 tests from TreeValueTransformTest (0 ms total) +15: [----------] 7 tests from TreeValueTransformTest (1 ms total) 15: 15: [----------] 1 test from TreeValueTransformErrorTest 15: [ RUN ] TreeValueTransformErrorTest.ConversionError @@ -229234,7 +229284,7 @@ 15: [ RUN ] LoggerTest.LogsToStream 15: [ OK ] LoggerTest.LogsToStream (0 ms) 15: [ RUN ] LoggerTest.LogsToFile -15: [ OK ] LoggerTest.LogsToFile (0 ms) +15: [ OK ] LoggerTest.LogsToFile (2 ms) 15: [ RUN ] LoggerTest.LevelFilteringWorks 15: [ OK ] LoggerTest.LevelFilteringWorks (0 ms) 15: [ RUN ] LoggerTest.LogsToMultipleStreams @@ -229243,7 +229293,7 @@ 15: [ OK ] LoggerTest.LogsToMultipleFiles (0 ms) 15: [ RUN ] LoggerTest.LogsToStreamAndFile 15: [ OK ] LoggerTest.LogsToStreamAndFile (0 ms) -15: [----------] 7 tests from LoggerTest (1 ms total) +15: [----------] 7 tests from LoggerTest (4 ms total) 15: 15: [----------] 7 tests from MessageStringCollectorTest 15: [ RUN ] MessageStringCollectorTest.CanAddAndClearMessagesNoContext @@ -229431,14 +229481,14 @@ 15: [ RUN ] TextWriterTest.WritesLinesInParts 15: [ OK ] TextWriterTest.WritesLinesInParts (0 ms) 15: [ RUN ] TextWriterTest.WritesWrappedLines -15: [ OK ] TextWriterTest.WritesWrappedLines (0 ms) +15: [ OK ] TextWriterTest.WritesWrappedLines (6 ms) 15: [ RUN ] TextWriterTest.WritesLinesInPartsWithWrapper 15: [ OK ] TextWriterTest.WritesLinesInPartsWithWrapper (0 ms) 15: [ RUN ] TextWriterTest.TracksNewlines 15: [ OK ] TextWriterTest.TracksNewlines (0 ms) 15: [ RUN ] TextWriterTest.PreservesTrailingWhitespace 15: [ OK ] TextWriterTest.PreservesTrailingWhitespace (0 ms) -15: [----------] 6 tests from TextWriterTest (0 ms total) +15: [----------] 6 tests from TextWriterTest (6 ms total) 15: 15: [----------] 1 test from TypeTraitsTest 15: [ RUN ] TypeTraitsTest.IsIntegralConstant @@ -229537,7 +229587,7 @@ 15: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/9 (0 ms) 15: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/10 15: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/10 (0 ms) -15: [----------] 11 tests from WithInputPaths/PathSearchTest (0 ms total) +15: [----------] 11 tests from WithInputPaths/PathSearchTest (1 ms total) 15: 15: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest 15: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/0 @@ -229557,12 +229607,12 @@ 15: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest (0 ms total) 15: 15: [----------] Global test environment tear-down -15: [==========] 420 tests from 65 test suites ran. (8 ms total) +15: [==========] 420 tests from 65 test suites ran. (24 ms total) 15: [ PASSED ] 420 tests. 15: 15: YOU HAVE 1 DISABLED TEST 15: -15/96 Test #15: UtilityUnitTests ............................. Passed 0.30 sec +15/96 Test #15: UtilityUnitTests ............................. Passed 1.02 sec test 16 Start 16: UtilityMpiUnitTests @@ -229581,7 +229631,7 @@ 16: [----------] Global test environment tear-down 16: [==========] 2 tests from 1 test suite ran. (0 ms total) 16: [ PASSED ] 2 tests. -16/96 Test #16: UtilityMpiUnitTests .......................... Passed 0.36 sec +16/96 Test #16: UtilityMpiUnitTests .......................... Passed 1.38 sec test 17 Start 17: GmxlibTests @@ -229596,7 +229646,7 @@ 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/1 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/1 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/2 -17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/2 (0 ms) +17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/2 (16 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/3 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/3 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/4 @@ -229712,7 +229762,7 @@ 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/59 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/59 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/60 -17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/60 (0 ms) +17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/60 (20 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/61 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/61 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/62 @@ -229735,7 +229785,7 @@ 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/70 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/71 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/71 (0 ms) -17: [----------] 72 tests from NBInteraction/NonbondedFepTest (9 ms total) +17: [----------] 72 tests from NBInteraction/NonbondedFepTest (58 ms total) 17: 17: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest 17: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/0 @@ -229753,9 +229803,9 @@ 17: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest (0 ms total) 17: 17: [----------] Global test environment tear-down -17: [==========] 78 tests from 2 test suites ran. (9 ms total) +17: [==========] 78 tests from 2 test suites ran. (59 ms total) 17: [ PASSED ] 78 tests. -17/96 Test #17: GmxlibTests .................................. Passed 0.30 sec +17/96 Test #17: GmxlibTests .................................. Passed 1.05 sec test 18 Start 18: MdlibUnitTest @@ -229878,10 +229928,10 @@ 18: [ RUN ] UpdateGroupsTest.WithTwoMoltypes 18: [ OK ] UpdateGroupsTest.WithTwoMoltypes (0 ms) 18: [ RUN ] UpdateGroupsTest.LogsWhenSizesAreInvalid -18: [ OK ] UpdateGroupsTest.LogsWhenSizesAreInvalid (0 ms) +18: [ OK ] UpdateGroupsTest.LogsWhenSizesAreInvalid (14 ms) 18: [ RUN ] UpdateGroupsTest.LogsWhenUpdateGroupsAreNotUseful 18: [ OK ] UpdateGroupsTest.LogsWhenUpdateGroupsAreNotUseful (0 ms) -18: [----------] 13 tests from UpdateGroupsTest (0 ms total) +18: [----------] 13 tests from UpdateGroupsTest (15 ms total) 18: 18: [----------] 1 test from UpdateGroupsCog 18: [ RUN ] UpdateGroupsCog.ComputesCogs @@ -229921,11 +229971,11 @@ 18: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 (0 ms) 18: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 -18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (6 ms) +18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (30 ms) 18: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 -18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (4 ms) +18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (17 ms) 18: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/0 -18: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/0 (0 ms) +18: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/0 (4 ms) 18: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/1 18: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/1 (0 ms) 18: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/2 @@ -229952,7 +230002,7 @@ 18: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/12 (0 ms) 18: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/13 18: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/13 (0 ms) -18: [----------] 28 tests from WithParameters/ConstraintsTest (15 ms total) +18: [----------] 28 tests from WithParameters/ConstraintsTest (56 ms total) 18: 18: [----------] 11 tests from WithParameters/EnergyOutputTest 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/0 @@ -229963,18 +230013,18 @@ 18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/1 (0 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/2 18: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_2.edr as single precision energy file -18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/2 (1 ms) +18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/2 (7 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/3 18: [ OK ] WithParameters/EnergyOutputTest.CheckOutput/3 (0 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/4 18: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_4.edr as single precision energy file -18: Reading energy frame 0 time 10.100 Reading energy frame 1 time 27.500 Reading energy frame 2 time 44.900 Reading energy frame 3 time 62.300 Reading energy frame 4 time 79.700 Reading energy frame 5 time 97.100 Reading energy frame 6 time 114.500 Reading energy frame 7 time 131.900 Reading energy frame 8 time 149.300 Reading energy frame 9 time 166.700 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (3 ms) +18: Reading energy frame 0 time 10.100 Reading energy frame 1 time 27.500 Reading energy frame 2 time 44.900 Reading energy frame 3 time 62.300 Reading energy frame 4 time 79.700 Reading energy frame 5 time 97.100 Reading energy frame 6 time 114.500 Reading energy frame 7 time 131.900 Reading energy frame 8 time 149.300 Reading energy frame 9 time 166.700 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (8 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/5 18: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_5.edr as single precision energy file 18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (1 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/6 18: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_6.edr as single precision energy file -18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/6 (1 ms) +18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/6 (4 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/7 18: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_7.edr as single precision energy file 18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/7 (1 ms) @@ -229983,11 +230033,11 @@ 18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/8 (1 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/9 18: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_9.edr as single precision energy file -18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/9 (1 ms) +18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/9 (6 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/10 18: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_10.edr as single precision energy file 18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/10 (1 ms) -18: [----------] 11 tests from WithParameters/EnergyOutputTest (15 ms total) +18: [----------] 11 tests from WithParameters/EnergyOutputTest (39 ms total) 18: 18: [----------] 24 tests from SimpleTests/CalculateAcceptanceWeightSimple 18: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/0 @@ -230155,7 +230205,7 @@ 18: [ OK ] WithParameters/LangevinTest.SimpleIntegration/15 (0 ms) 18: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/16 18: [ OK ] WithParameters/LangevinTest.SimpleIntegration/16 (0 ms) -18: [----------] 17 tests from WithParameters/LangevinTest (3 ms total) +18: [----------] 17 tests from WithParameters/LangevinTest (2 ms total) 18: 18: [----------] 16 tests from WithParameters/LeapFrogTest 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/0 @@ -230171,26 +230221,26 @@ 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/5 18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (1 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/6 -18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (2 ms) +18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (4 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/7 18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/7 (0 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/8 18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/8 (0 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/9 -18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/9 (0 ms) +18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/9 (1 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/10 -18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/10 (0 ms) +18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/10 (1 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/11 -18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/11 (0 ms) +18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/11 (1 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/12 18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/12 (1 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/13 -18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (0 ms) +18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (1 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/14 -18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (0 ms) +18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (2 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/15 -18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (0 ms) -18: [----------] 16 tests from WithParameters/LeapFrogTest (12 ms total) +18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (1 ms) +18: [----------] 16 tests from WithParameters/LeapFrogTest (21 ms total) 18: 18: [----------] 140 tests from Cubic/ParrRahmTest 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__100 @@ -230756,7 +230806,7 @@ 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_1 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100 (0 ms) -18: [----------] 140 tests from Rectilinear/ParrRahmTest (8 ms total) +18: [----------] 140 tests from Rectilinear/ParrRahmTest (9 ms total) 18: 18: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__100 @@ -230998,7 +231048,7 @@ 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv_100 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv_100 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv__100 -18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv__100 (0 ms) +18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv__100 (1 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv__1 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv__1 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv__1e_07 @@ -231039,7 +231089,7 @@ 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_1 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 (0 ms) -18: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (11 ms total) +18: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (10 ms total) 18: 18: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__100 @@ -231091,7 +231141,7 @@ 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1e_07 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1e_07 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_0 -18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_0 (0 ms) +18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_0 (3 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_1e_07 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_1e_07 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_1 @@ -231322,7 +231372,7 @@ 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_1 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 (0 ms) -18: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (11 ms total) +18: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (14 ms total) 18: 18: [----------] 140 tests from TruncOct/ParrRahmTest 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__100 @@ -231488,7 +231538,7 @@ 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_0 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_0 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_1e_07 -18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_1e_07 (0 ms) +18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_1e_07 (2 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_1 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_1 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_100 @@ -231605,7 +231655,7 @@ 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_1 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 (0 ms) -18: [----------] 140 tests from TruncOct/ParrRahmTest (8 ms total) +18: [----------] 140 tests from TruncOct/ParrRahmTest (34 ms total) 18: 18: [----------] 140 tests from Other/ParrRahmTest 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__100 @@ -231888,7 +231938,7 @@ 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_1 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 (0 ms) -18: [----------] 140 tests from Other/ParrRahmTest (6 ms total) +18: [----------] 140 tests from Other/ParrRahmTest (9 ms total) 18: 18: [----------] 13 tests from WithParameters/SettleTest 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/0 @@ -231914,15 +231964,15 @@ 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/10 18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/10 (0 ms) 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/11 -18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/11 (0 ms) +18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/11 (1 ms) 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/12 -18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/12 (0 ms) -18: [----------] 13 tests from WithParameters/SettleTest (5 ms total) +18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/12 (1 ms) +18: [----------] 13 tests from WithParameters/SettleTest (7 ms total) 18: 18: [----------] Global test environment tear-down -18: [==========] 1032 tests from 27 test suites ran. (112 ms total) +18: [==========] 1032 tests from 27 test suites ran. (234 ms total) 18: [ PASSED ] 1032 tests. -18/96 Test #18: MdlibUnitTest ................................ Passed 0.47 sec +18/96 Test #18: MdlibUnitTest ................................ Passed 1.41 sec test 19 Start 19: AwhTest @@ -231952,16 +232002,16 @@ 19: 19: [----------] 2 tests from BiasFepLambdaStateTest 19: [ RUN ] BiasFepLambdaStateTest.DetectsCovering -19: [ OK ] BiasFepLambdaStateTest.DetectsCovering (3 ms) +19: [ OK ] BiasFepLambdaStateTest.DetectsCovering (7 ms) 19: [ RUN ] BiasFepLambdaStateTest.DetectsLargeNegativeForeignEnergy 19: [ OK ] BiasFepLambdaStateTest.DetectsLargeNegativeForeignEnergy (0 ms) -19: [----------] 2 tests from BiasFepLambdaStateTest (4 ms total) +19: [----------] 2 tests from BiasFepLambdaStateTest (7 ms total) 19: 19: [----------] 8 tests from WithParameters/BiasTest 19: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/0 19: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/0 (0 ms) 19: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/1 -19: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/1 (0 ms) +19: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/1 (8 ms) 19: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/2 19: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/2 (0 ms) 19: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/3 @@ -231974,14 +232024,14 @@ 19: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/6 (0 ms) 19: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 19: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 (0 ms) -19: [----------] 8 tests from WithParameters/BiasTest (6 ms total) +19: [----------] 8 tests from WithParameters/BiasTest (12 ms total) 19: 19: [----------] 2 tests from WithParameters/BiasStateTest 19: [ RUN ] WithParameters/BiasStateTest.InitializesFromFile/0 -19: [ OK ] WithParameters/BiasStateTest.InitializesFromFile/0 (0 ms) +19: [ OK ] WithParameters/BiasStateTest.InitializesFromFile/0 (8 ms) 19: [ RUN ] WithParameters/BiasStateTest.InitializesFromFile/1 19: [ OK ] WithParameters/BiasStateTest.InitializesFromFile/1 (0 ms) -19: [----------] 2 tests from WithParameters/BiasStateTest (0 ms total) +19: [----------] 2 tests from WithParameters/BiasStateTest (8 ms total) 19: 19: [----------] 1 test from WithParameters/UserInputTest 19: [ RUN ] WithParameters/UserInputTest.ParsesUser3DInput/0 @@ -231990,28 +232040,28 @@ 19: 19: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest 19: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 -19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (7 ms) +19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (15 ms) 19: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 -19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (7 ms) +19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (22 ms) 19: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 -19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (7 ms) +19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (24 ms) 19: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 -19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (6 ms) -19: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (30 ms total) +19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (23 ms) +19: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (87 ms total) 19: 19: [----------] 3 tests from WithParameters/FrictionMetricTest 19: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/0 -19: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/0 (0 ms) +19: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/0 (4 ms) 19: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/1 -19: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/1 (0 ms) +19: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/1 (1 ms) 19: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/2 -19: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (12 ms) -19: [----------] 3 tests from WithParameters/FrictionMetricTest (14 ms total) +19: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (104 ms) +19: [----------] 3 tests from WithParameters/FrictionMetricTest (120 ms total) 19: 19: [----------] Global test environment tear-down -19: [==========] 25 tests from 9 test suites ran. (60 ms total) +19: [==========] 25 tests from 9 test suites ran. (239 ms total) 19: [ PASSED ] 25 tests. -19/96 Test #19: AwhTest ...................................... Passed 0.35 sec +19/96 Test #19: AwhTest ...................................... Passed 1.01 sec test 20 Start 20: DensityFittingAppliedForcesUnitTest @@ -232071,7 +232121,7 @@ 20: [----------] Global test environment tear-down 20: [==========] 18 tests from 4 test suites ran. (1 ms total) 20: [ PASSED ] 18 tests. -20/96 Test #20: DensityFittingAppliedForcesUnitTest .......... Passed 0.30 sec +20/96 Test #20: DensityFittingAppliedForcesUnitTest .......... Passed 0.83 sec test 21 Start 21: QMMMAppliedForcesUnitTest @@ -232116,7 +232166,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -21: Setting the LD random seed to -1074168385 +21: Setting the LD random seed to -1745096842 21: 21: Generated 10 of the 10 non-bonded parameter combinations 21: @@ -232129,7 +232179,7 @@ 21: There are: 4 Water residues 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (3 ms) +21: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (10 ms) 21: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink 21: 21: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.mdp]: @@ -232154,7 +232204,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -21: Setting the LD random seed to -103945634 +21: Setting the LD random seed to -60951299 21: 21: Generated 10 of the 10 non-bonded parameter combinations 21: @@ -232167,7 +232217,7 @@ 21: There are: 4 Water residues 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (2 ms) +21: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (40 ms) 21: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink 21: 21: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.mdp]: @@ -232192,7 +232242,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -21: Setting the LD random seed to 2130657143 +21: Setting the LD random seed to -34081345 21: 21: Generated 10 of the 10 non-bonded parameter combinations 21: @@ -232205,7 +232255,7 @@ 21: There are: 4 Water residues 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (3 ms) +21: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (10 ms) 21: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints 21: 21: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.mdp]: @@ -232230,7 +232280,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -21: Setting the LD random seed to 2080290554 +21: Setting the LD random seed to -27267633 21: 21: Generated 2145 of the 2145 non-bonded parameter combinations 21: @@ -232252,7 +232302,7 @@ 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (8 ms) +21: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (50 ms) 21: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints 21: 21: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.mdp]: @@ -232288,7 +232338,7 @@ 21: There were 5 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -21: Setting the LD random seed to -1169260810 +21: Setting the LD random seed to -135287877 21: 21: Generated 2145 of the 2145 non-bonded parameter combinations 21: @@ -232312,7 +232362,7 @@ 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (8 ms) +21: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (64 ms) 21: [ RUN ] QMMMTopologyPreprocessorTest.RemovingQMVsites 21: 21: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.mdp]: @@ -232336,7 +232386,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -21: Setting the LD random seed to -12651077 +21: Setting the LD random seed to 2146727867 21: 21: Generated 3 of the 6 non-bonded parameter combinations 21: @@ -232350,8 +232400,8 @@ 21: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (3 ms) -21: [----------] 7 tests from QMMMTopologyPreprocessorTest (30 ms total) +21: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (17 ms) +21: [----------] 7 tests from QMMMTopologyPreprocessorTest (196 ms total) 21: 21: [----------] 9 tests from QMMMOptionsTest 21: [ RUN ] QMMMOptionsTest.DefaultParameters @@ -232385,9 +232435,9 @@ 21: [----------] 1 test from QMMMTest (0 ms total) 21: 21: [----------] Global test environment tear-down -21: [==========] 21 tests from 5 test suites ran. (32 ms total) +21: [==========] 21 tests from 5 test suites ran. (199 ms total) 21: [ PASSED ] 21 tests. -21/96 Test #21: QMMMAppliedForcesUnitTest .................... Passed 0.32 sec +21/96 Test #21: QMMMAppliedForcesUnitTest .................... Passed 0.91 sec test 22 Start 22: ColvarsAppliedForcesUnitTest @@ -232434,7 +232484,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -22: Setting the LD random seed to 2105139135 +22: Setting the LD random seed to 1811769802 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -232447,10 +232497,10 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsOptionsTest.InternalsToKvtAndBack (5 ms) +22: [ OK ] ColvarsOptionsTest.InternalsToKvtAndBack (16 ms) 22: [ RUN ] ColvarsOptionsTest.RetrieveEdrFilename 22: [ OK ] ColvarsOptionsTest.RetrieveEdrFilename (0 ms) -22: [----------] 6 tests from ColvarsOptionsTest (6 ms total) +22: [----------] 6 tests from ColvarsOptionsTest (16 ms total) 22: 22: [----------] 4 tests from ColvarsPreProcessorTest 22: [ RUN ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess @@ -232477,7 +232527,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -22: Setting the LD random seed to -49136098 +22: Setting the LD random seed to -1443455105 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -232490,7 +232540,7 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (3 ms) +22: [ OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (5 ms) 22: [ RUN ] ColvarsPreProcessorTest.CheckValuesFourWaters 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.mdp]: @@ -232515,7 +232565,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -22: Setting the LD random seed to 2125135614 +22: Setting the LD random seed to -74589301 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -232528,7 +232578,7 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (3 ms) +22: [ OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (20 ms) 22: [ RUN ] ColvarsPreProcessorTest.CheckNestedInputFiles 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.mdp]: @@ -232553,7 +232603,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -22: Setting the LD random seed to -335577797 +22: Setting the LD random seed to 1170183063 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -232566,7 +232616,7 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (4 ms) +22: [ OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (27 ms) 22: [ RUN ] ColvarsPreProcessorTest.WrongColvarsInput 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.mdp]: @@ -232591,7 +232641,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -22: Setting the LD random seed to -168050727 +22: Setting the LD random seed to -1447039395 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -232604,8 +232654,8 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsPreProcessorTest.WrongColvarsInput (3 ms) -22: [----------] 4 tests from ColvarsPreProcessorTest (14 ms total) +22: [ OK ] ColvarsPreProcessorTest.WrongColvarsInput (23 ms) +22: [----------] 4 tests from ColvarsPreProcessorTest (76 ms total) 22: 22: [----------] 5 tests from ColvarsForceProviderTest 22: [ RUN ] ColvarsForceProviderTest.CanConstructOrNot @@ -232634,7 +232684,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -22: Setting the LD random seed to -2097421 +22: Setting the LD random seed to -134226433 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -232647,7 +232697,7 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsForceProviderTest.SimpleInputs (3 ms) +22: [ OK ] ColvarsForceProviderTest.SimpleInputs (14 ms) 22: [ RUN ] ColvarsForceProviderTest.WrongColvarsInput 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.mdp]: @@ -232672,7 +232722,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -22: Setting the LD random seed to -588654657 +22: Setting the LD random seed to -1912644645 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -232685,7 +232735,7 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsForceProviderTest.WrongColvarsInput (3 ms) +22: [ OK ] ColvarsForceProviderTest.WrongColvarsInput (12 ms) 22: [ RUN ] ColvarsForceProviderTest.CalculateForces4water 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.mdp]: @@ -232710,7 +232760,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -22: Setting the LD random seed to -1142034562 +22: Setting the LD random seed to -140513537 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -232723,7 +232773,7 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsForceProviderTest.CalculateForces4water (14 ms) +22: [ OK ] ColvarsForceProviderTest.CalculateForces4water (119 ms) 22: [ RUN ] ColvarsForceProviderTest.CalculateForcesAlanine 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.mdp]: @@ -232748,7 +232798,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -22: Setting the LD random seed to 2116935033 +22: Setting the LD random seed to -1145700477 22: 22: Generated 2211 of the 2211 non-bonded parameter combinations 22: @@ -232770,13 +232820,13 @@ 22: Note that mdrun will redetermine rlist based on the actual pair-list setup 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (18 ms) -22: [----------] 5 tests from ColvarsForceProviderTest (41 ms total) +22: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (108 ms) +22: [----------] 5 tests from ColvarsForceProviderTest (256 ms total) 22: 22: [----------] Global test environment tear-down -22: [==========] 16 tests from 4 test suites ran. (62 ms total) +22: [==========] 16 tests from 4 test suites ran. (350 ms total) 22: [ PASSED ] 16 tests. -22/96 Test #22: ColvarsAppliedForcesUnitTest ................. Passed 0.36 sec +22/96 Test #22: ColvarsAppliedForcesUnitTest ................. Passed 1.09 sec test 23 Start 23: PlumedAppliedForcesUnitTests @@ -232926,7 +232976,7 @@ 23: There were 3 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_spc_and_methane.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 23: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_spc_and_methane.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -23: Setting the LD random seed to 1610018301 +23: Setting the LD random seed to -24576787 23: 23: Generated 10 of the 10 non-bonded parameter combinations 23: @@ -232939,7 +232989,7 @@ 23: There are: 4 Water residues 23: 23: This run will generate roughly 0 Mb of data -23: Setting the LD random seed to 1534577311 +23: Setting the LD random seed to 1878113001 23: 23: Generated 3 of the 3 non-bonded parameter combinations 23: @@ -232959,7 +233009,7 @@ 23: Note that mdrun will redetermine rlist based on the actual pair-list setup 23: 23: This run will generate roughly 0 Mb of data -23: Setting the LD random seed to -537430034 +23: Setting the LD random seed to 2147096463 23: 23: Generated 1 of the 1 non-bonded parameter combinations 23: @@ -232979,7 +233029,7 @@ 23: Note that mdrun will redetermine rlist based on the actual pair-list setup 23: 23: This run will generate roughly 0 Mb of data -23: Setting the LD random seed to -268829199 +23: Setting the LD random seed to 2062810995 23: 23: Generated 1 of the 1 non-bonded parameter combinations 23: @@ -232997,7 +233047,7 @@ 23: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 23: 23: This run will generate roughly 0 Mb of data -23: Setting the LD random seed to -547357226 +23: Setting the LD random seed to -1107321093 23: 23: Generated 1 of the 1 non-bonded parameter combinations 23: @@ -233009,7 +233059,7 @@ 23: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 23: 23: This run will generate roughly 0 Mb of data -23: Setting the LD random seed to 636024739 +23: Setting the LD random seed to -82177 23: 23: Generated 331705 of the 331705 non-bonded parameter combinations 23: @@ -233034,13 +233084,13 @@ 23: Note that mdrun will redetermine rlist based on the actual pair-list setup 23: 23: This run will generate roughly 0 Mb of data -23: [ OK ] PlumedOptionsTest.setTopology (629 ms) -23: [----------] 8 tests from PlumedOptionsTest (630 ms total) +23: [ OK ] PlumedOptionsTest.setTopology (2020 ms) +23: [----------] 8 tests from PlumedOptionsTest (2021 ms total) 23: 23: [----------] Global test environment tear-down -23: [==========] 8 tests from 1 test suite ran. (630 ms total) +23: [==========] 8 tests from 1 test suite ran. (2021 ms total) 23: [ PASSED ] 8 tests. -23/96 Test #23: PlumedAppliedForcesUnitTests ................. Passed 0.93 sec +23/96 Test #23: PlumedAppliedForcesUnitTests ................. Passed 2.73 sec test 24 Start 24: PlumedMDTests @@ -233061,12 +233111,12 @@ 24: [----------] 2 tests from SimplePlumedMD/PlumedRun (0 ms total) 24: 24: [----------] Global test environment tear-down -24: [==========] 2 tests from 1 test suite ran. (19 ms total) +24: [==========] 2 tests from 1 test suite ran. (232 ms total) 24: [ PASSED ] 0 tests. 24: [ SKIPPED ] 2 tests, listed below: 24: [ SKIPPED ] SimplePlumedMD/PlumedRun.PlumedSees/0 24: [ SKIPPED ] SimplePlumedMD/PlumedRun.PlumedDoes/0 -24/96 Test #24: PlumedMDTests ................................ Passed 0.31 sec +24/96 Test #24: PlumedMDTests ................................ Passed 1.03 sec test 25 Start 25: NNPotAppliedForcesUnitTest @@ -233120,7 +233170,7 @@ 25: There were 3 NOTEs 25: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersFirstInQMRegion_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 25: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersFirstInQMRegion_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -25: Setting the LD random seed to -2021761301 +25: Setting the LD random seed to 1596850126 25: 25: Generated 10 of the 10 non-bonded parameter combinations 25: @@ -233133,7 +233183,7 @@ 25: There are: 4 Water residues 25: 25: This run will generate roughly 0 Mb of data -25: [ OK ] NNPotTopologyPreprocessorTest.FourWatersFirstInQMRegion (3 ms) +25: [ OK ] NNPotTopologyPreprocessorTest.FourWatersFirstInQMRegion (25 ms) 25: [ RUN ] NNPotTopologyPreprocessorTest.FourWatersSecondAndFourthInQMRegion 25: 25: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.mdp]: @@ -233158,7 +233208,7 @@ 25: There were 3 NOTEs 25: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 25: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -25: Setting the LD random seed to 2113796991 +25: Setting the LD random seed to 1037545919 25: 25: Generated 10 of the 10 non-bonded parameter combinations 25: @@ -233171,7 +233221,7 @@ 25: There are: 4 Water residues 25: 25: This run will generate roughly 0 Mb of data -25: [ OK ] NNPotTopologyPreprocessorTest.FourWatersSecondAndFourthInQMRegion (192 ms) +25: [ OK ] NNPotTopologyPreprocessorTest.FourWatersSecondAndFourthInQMRegion (41 ms) 25: [ RUN ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsNoConstraints 25: 25: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.mdp]: @@ -233196,7 +233246,7 @@ 25: There were 3 NOTEs 25: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 25: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -25: Setting the LD random seed to -134220821 +25: Setting the LD random seed to -276955139 25: 25: Generated 2145 of the 2145 non-bonded parameter combinations 25: @@ -233218,7 +233268,7 @@ 25: Note that mdrun will redetermine rlist based on the actual pair-list setup 25: 25: This run will generate roughly 0 Mb of data -25: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsNoConstraints (8 ms) +25: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsNoConstraints (94 ms) 25: [ RUN ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsWithConstraints 25: 25: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.mdp]: @@ -233254,7 +233304,7 @@ 25: There were 5 NOTEs 25: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 25: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -25: Setting the LD random seed to -1565009029 +25: Setting the LD random seed to -1101007878 25: 25: Generated 2145 of the 2145 non-bonded parameter combinations 25: @@ -233278,8 +233328,8 @@ 25: Note that mdrun will redetermine rlist based on the actual pair-list setup 25: 25: This run will generate roughly 0 Mb of data -25: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsWithConstraints (169 ms) -25: [----------] 5 tests from NNPotTopologyPreprocessorTest (375 ms total) +25: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsWithConstraints (144 ms) +25: [----------] 5 tests from NNPotTopologyPreprocessorTest (306 ms total) 25: 25: [----------] 1 test from NNPotForceProviderTest 25: [ RUN ] NNPotForceProviderTest.CanConstruct @@ -233287,9 +233337,9 @@ 25: [----------] 1 test from NNPotForceProviderTest (0 ms total) 25: 25: [----------] Global test environment tear-down -25: [==========] 12 tests from 4 test suites ran. (376 ms total) +25: [==========] 12 tests from 4 test suites ran. (308 ms total) 25: [ PASSED ] 12 tests. -25/96 Test #25: NNPotAppliedForcesUnitTest ................... Passed 0.69 sec +25/96 Test #25: NNPotAppliedForcesUnitTest ................... Passed 1.36 sec test 26 Start 26: AppliedForcesUnitTest @@ -233310,7 +233360,7 @@ 26: [----------] Global test environment tear-down 26: [==========] 3 tests from 1 test suite ran. (0 ms total) 26: [ PASSED ] 3 tests. -26/96 Test #26: AppliedForcesUnitTest ........................ Passed 0.30 sec +26/96 Test #26: AppliedForcesUnitTest ........................ Passed 0.87 sec test 27 Start 27: ListedForcesTest @@ -233327,7 +233377,7 @@ 27: [ RUN ] Bond/ListedForcesTest.Ifunc/2 27: [ OK ] Bond/ListedForcesTest.Ifunc/2 (0 ms) 27: [ RUN ] Bond/ListedForcesTest.Ifunc/3 -27: [ OK ] Bond/ListedForcesTest.Ifunc/3 (0 ms) +27: [ OK ] Bond/ListedForcesTest.Ifunc/3 (8 ms) 27: [ RUN ] Bond/ListedForcesTest.Ifunc/4 27: [ OK ] Bond/ListedForcesTest.Ifunc/4 (0 ms) 27: [ RUN ] Bond/ListedForcesTest.Ifunc/5 @@ -233368,7 +233418,7 @@ 27: [ OK ] Bond/ListedForcesTest.Ifunc/22 (0 ms) 27: [ RUN ] Bond/ListedForcesTest.Ifunc/23 27: [ OK ] Bond/ListedForcesTest.Ifunc/23 (0 ms) -27: [----------] 24 tests from Bond/ListedForcesTest (4 ms total) +27: [----------] 24 tests from Bond/ListedForcesTest (12 ms total) 27: 27: [----------] 33 tests from Angle/ListedForcesTest 27: [ RUN ] Angle/ListedForcesTest.Ifunc/0 @@ -233378,7 +233428,7 @@ 27: [ RUN ] Angle/ListedForcesTest.Ifunc/2 27: [ OK ] Angle/ListedForcesTest.Ifunc/2 (0 ms) 27: [ RUN ] Angle/ListedForcesTest.Ifunc/3 -27: [ OK ] Angle/ListedForcesTest.Ifunc/3 (0 ms) +27: [ OK ] Angle/ListedForcesTest.Ifunc/3 (8 ms) 27: [ RUN ] Angle/ListedForcesTest.Ifunc/4 27: [ OK ] Angle/ListedForcesTest.Ifunc/4 (0 ms) 27: [ RUN ] Angle/ListedForcesTest.Ifunc/5 @@ -233424,7 +233474,7 @@ 27: [ RUN ] Angle/ListedForcesTest.Ifunc/25 27: [ OK ] Angle/ListedForcesTest.Ifunc/25 (0 ms) 27: [ RUN ] Angle/ListedForcesTest.Ifunc/26 -27: [ OK ] Angle/ListedForcesTest.Ifunc/26 (0 ms) +27: [ OK ] Angle/ListedForcesTest.Ifunc/26 (12 ms) 27: [ RUN ] Angle/ListedForcesTest.Ifunc/27 27: [ OK ] Angle/ListedForcesTest.Ifunc/27 (0 ms) 27: [ RUN ] Angle/ListedForcesTest.Ifunc/28 @@ -233437,7 +233487,7 @@ 27: [ OK ] Angle/ListedForcesTest.Ifunc/31 (0 ms) 27: [ RUN ] Angle/ListedForcesTest.Ifunc/32 27: [ OK ] Angle/ListedForcesTest.Ifunc/32 (0 ms) -27: [----------] 33 tests from Angle/ListedForcesTest (6 ms total) +27: [----------] 33 tests from Angle/ListedForcesTest (25 ms total) 27: 27: [----------] 18 tests from Dihedral/ListedForcesTest 27: [ RUN ] Dihedral/ListedForcesTest.Ifunc/0 @@ -233471,12 +233521,12 @@ 27: [ RUN ] Dihedral/ListedForcesTest.Ifunc/14 27: [ OK ] Dihedral/ListedForcesTest.Ifunc/14 (0 ms) 27: [ RUN ] Dihedral/ListedForcesTest.Ifunc/15 -27: [ OK ] Dihedral/ListedForcesTest.Ifunc/15 (0 ms) +27: [ OK ] Dihedral/ListedForcesTest.Ifunc/15 (12 ms) 27: [ RUN ] Dihedral/ListedForcesTest.Ifunc/16 27: [ OK ] Dihedral/ListedForcesTest.Ifunc/16 (0 ms) 27: [ RUN ] Dihedral/ListedForcesTest.Ifunc/17 27: [ OK ] Dihedral/ListedForcesTest.Ifunc/17 (0 ms) -27: [----------] 18 tests from Dihedral/ListedForcesTest (3 ms total) +27: [----------] 18 tests from Dihedral/ListedForcesTest (15 ms total) 27: 27: [----------] 12 tests from Polarize/ListedForcesTest 27: [ RUN ] Polarize/ListedForcesTest.Ifunc/0 @@ -233523,7 +233573,7 @@ 27: [ RUN ] Restraints/ListedForcesTest.Ifunc/7 27: [ OK ] Restraints/ListedForcesTest.Ifunc/7 (0 ms) 27: [ RUN ] Restraints/ListedForcesTest.Ifunc/8 -27: [ OK ] Restraints/ListedForcesTest.Ifunc/8 (0 ms) +27: [ OK ] Restraints/ListedForcesTest.Ifunc/8 (12 ms) 27: [ RUN ] Restraints/ListedForcesTest.Ifunc/9 27: [ OK ] Restraints/ListedForcesTest.Ifunc/9 (0 ms) 27: [ RUN ] Restraints/ListedForcesTest.Ifunc/10 @@ -233542,7 +233592,7 @@ 27: [ OK ] Restraints/ListedForcesTest.Ifunc/16 (0 ms) 27: [ RUN ] Restraints/ListedForcesTest.Ifunc/17 27: [ OK ] Restraints/ListedForcesTest.Ifunc/17 (0 ms) -27: [----------] 18 tests from Restraints/ListedForcesTest (3 ms total) +27: [----------] 18 tests from Restraints/ListedForcesTest (15 ms total) 27: 27: [----------] 3 tests from BondZeroLength/ListedForcesTest 27: [ RUN ] BondZeroLength/ListedForcesTest.Ifunc/0 @@ -233568,7 +233618,7 @@ 27: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/1 27: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/1 (0 ms) 27: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/2 -27: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/2 (0 ms) +27: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/2 (12 ms) 27: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/3 27: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/3 (0 ms) 27: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/4 @@ -233587,7 +233637,7 @@ 27: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/10 (0 ms) 27: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/11 27: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/11 (0 ms) -27: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (1 ms total) +27: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (14 ms total) 27: 27: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest 27: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/0 @@ -233608,12 +233658,12 @@ 27: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/7 (0 ms) 27: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/8 27: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/8 (0 ms) -27: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (1 ms total) +27: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (0 ms total) 27: 27: [----------] Global test environment tear-down -27: [==========] 132 tests from 9 test suites ran. (24 ms total) +27: [==========] 132 tests from 9 test suites ran. (87 ms total) 27: [ PASSED ] 132 tests. -27/96 Test #27: ListedForcesTest ............................. Passed 0.48 sec +27/96 Test #27: ListedForcesTest ............................. Passed 0.90 sec test 28 Start 28: NbnxmTests @@ -233666,7 +233716,7 @@ 28: [ OK ] SimdEnergyAccumulatorTest.SingleEnergyGroupSimd4xM (0 ms) 28: [ RUN ] SimdEnergyAccumulatorTest.EnergyGroupsSimd4xM 28: [ OK ] SimdEnergyAccumulatorTest.EnergyGroupsSimd4xM (0 ms) -28: [----------] 2 tests from SimdEnergyAccumulatorTest (0 ms total) +28: [----------] 2 tests from SimdEnergyAccumulatorTest (12 ms total) 28: 28: [----------] 3 tests from WithParameters/CpuListDiagonalExclusionsTest 28: [ RUN ] WithParameters/CpuListDiagonalExclusionsTest.CheckMask/0 @@ -233703,29 +233753,29 @@ 28: There are no combination rule versions of the plain-C kernel 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (25 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwCutCombNone (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwCutCombNone (33 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone (17 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch (12 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwForceSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwForceSwitch (17 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch (20 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (24 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwPotSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwPotSwitch (17 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (13 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (10 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (13 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom (13 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test @@ -233833,7 +233883,7 @@ 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test -28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (0 ms) +28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (13 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwaldTwin_VdwForceSwitch 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test @@ -233895,29 +233945,29 @@ 28: There are no combination rule versions of the plain-C kernel 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (9 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwCutCombNone (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwCutCombNone (9 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (9 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (13 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwForceSwitch (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwForceSwitch (12 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (5 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (13 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwPotSwitch (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwPotSwitch (9 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (9 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (14 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (9 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (21 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 28: There are no combination rule versions of the plain-C kernel @@ -233943,29 +233993,29 @@ 28: There are no combination rule versions of the plain-C kernel 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (17 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (13 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (17 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (9 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch (17 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (13 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (21 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (13 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (17 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (17 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (25 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (13 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 28: There are no combination rule versions of the plain-C kernel @@ -233991,29 +234041,29 @@ 28: There are no combination rule versions of the plain-C kernel 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (16 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwCutCombNone (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwCutCombNone (7 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone (12 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch (12 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwForceSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwForceSwitch (16 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch (16 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (8 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwPotSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwPotSwitch (12 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (12 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (12 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (21 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom (12 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test @@ -234183,29 +234233,29 @@ 28: There are no combination rule versions of the plain-C kernel 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (24 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwCutCombNone (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwCutCombNone (20 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (12 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (16 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwForceSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwForceSwitch (8 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (16 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (8 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwPotSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwPotSwitch (16 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (21 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (13 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (13 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (15 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 28: There are no combination rule versions of the plain-C kernel @@ -234231,65 +234281,65 @@ 28: There are no combination rule versions of the plain-C kernel 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (16 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (12 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (12 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (13 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch (12 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (4 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (13 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (4 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (9 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (4 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (16 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (4 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (13 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (13 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (9 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (13 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom (14 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombLB -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombLB (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombLB (10 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombLB -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombLB (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombLB (14 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB (6 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombNone (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombNone (15 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone (6 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch (14 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwForceSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwForceSwitch (14 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (19 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwPotSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwPotSwitch (15 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (22 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (19 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (19 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom (23 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom (3 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombGeom @@ -234297,143 +234347,143 @@ 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom (3 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombLB -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombLB (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombLB (23 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombLB -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombLB (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombLB (27 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (27 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombNone (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombNone (23 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombNone (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombNone (27 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (27 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwForceSwitch (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwForceSwitch (11 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwForceSwitch (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwForceSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (3 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwPotSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwPotSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwPotSwitch (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwPotSwitch (19 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (7 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom (19 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwEwaldCombGeom (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwEwaldCombGeom (7 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (11 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom (11 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombGeom (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombGeom (15 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombLB 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombLB (3 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombLB -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombLB (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombLB (11 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (10 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (15 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombNone (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombNone (11 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (11 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (11 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwForceSwitch (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwForceSwitch (11 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (15 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwPotSwitch (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwPotSwitch (7 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (15 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (11 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (11 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (11 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombGeom (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombGeom (15 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombGeom (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombGeom (6 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombLB 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombLB (3 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombLB -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombLB (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombLB (15 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (7 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (11 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombNone (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombNone (11 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (11 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (11 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwForceSwitch (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwForceSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (3 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (3 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwPotSwitch (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwPotSwitch (15 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (7 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (3 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (15 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (11 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom (15 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombGeom (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombGeom (7 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom (15 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombLB -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombLB (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombLB (11 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombLB -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombLB (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombLB (11 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (11 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (3 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (3 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (11 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (15 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch (19 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (15 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (19 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (15 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (15 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (15 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (11 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (19 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support @@ -234794,10 +234844,10 @@ 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (0 ms) -28: [----------] 360 tests from Combinations/NbnxmKernelTest (568 ms total) +28: [----------] 360 tests from Combinations/NbnxmKernelTest (2453 ms total) 28: 28: [----------] Global test environment tear-down -28: [==========] 383 tests from 4 test suites ran. (569 ms total) +28: [==========] 383 tests from 4 test suites ran. (2466 ms total) 28: [ PASSED ] 185 tests. 28: [ SKIPPED ] 198 tests, listed below: 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom @@ -234998,7 +235048,7 @@ 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom -28/96 Test #28: NbnxmTests ................................... Passed 0.88 sec +28/96 Test #28: NbnxmTests ................................... Passed 3.31 sec test 29 Start 29: NbnxmGpuTests @@ -235008,7 +235058,7 @@ 29: [==========] Running 0 tests from 0 test suites. 29: [==========] 0 tests from 0 test suites ran. (0 ms total) 29: [ PASSED ] 0 tests. -29/96 Test #29: NbnxmGpuTests ................................ Passed 0.37 sec +29/96 Test #29: NbnxmGpuTests ................................ Passed 1.29 sec test 30 Start 30: CommandLineUnitTests @@ -235024,7 +235074,7 @@ 30: [ OK ] CommandLineHelpModuleTest.PrintsHelpOnTopic (0 ms) 30: [ RUN ] CommandLineHelpModuleTest.ExportsHelp 30: [ OK ] CommandLineHelpModuleTest.ExportsHelp (0 ms) -30: [----------] 3 tests from CommandLineHelpModuleTest (2 ms total) +30: [----------] 3 tests from CommandLineHelpModuleTest (1 ms total) 30: 30: [----------] 7 tests from CommandLineHelpWriterTest 30: [ RUN ] CommandLineHelpWriterTest.HandlesOptionTypes @@ -235049,14 +235099,14 @@ 30: [ RUN ] CommandLineModuleManagerTest.RunsModuleHelp 30: [ OK ] CommandLineModuleManagerTest.RunsModuleHelp (0 ms) 30: [ RUN ] CommandLineModuleManagerTest.RunsModuleHelpAfterQuiet -30: [ OK ] CommandLineModuleManagerTest.RunsModuleHelpAfterQuiet (0 ms) +30: [ OK ] CommandLineModuleManagerTest.RunsModuleHelpAfterQuiet (8 ms) 30: [ RUN ] CommandLineModuleManagerTest.RunsModuleHelpWithDashH 30: [ OK ] CommandLineModuleManagerTest.RunsModuleHelpWithDashH (0 ms) 30: [ RUN ] CommandLineModuleManagerTest.RunsModuleHelpWithDashHWithSingleModule 30: [ OK ] CommandLineModuleManagerTest.RunsModuleHelpWithDashHWithSingleModule (0 ms) 30: [ RUN ] CommandLineModuleManagerTest.HandlesConflictingBinaryAndModuleNames 30: [ OK ] CommandLineModuleManagerTest.HandlesConflictingBinaryAndModuleNames (0 ms) -30: [----------] 6 tests from CommandLineModuleManagerTest (0 ms total) +30: [----------] 6 tests from CommandLineModuleManagerTest (9 ms total) 30: 30: [----------] 13 tests from CommandLineParserTest 30: [ RUN ] CommandLineParserTest.HandlesSingleValues @@ -235066,7 +235116,7 @@ 30: [ RUN ] CommandLineParserTest.HandlesBooleanAsNoWithoutArgument 30: [ OK ] CommandLineParserTest.HandlesBooleanAsNoWithoutArgument (0 ms) 30: [ RUN ] CommandLineParserTest.ThrowsWithBooleanAsNoWithArgument -30: [ OK ] CommandLineParserTest.ThrowsWithBooleanAsNoWithArgument (4 ms) +30: [ OK ] CommandLineParserTest.ThrowsWithBooleanAsNoWithArgument (0 ms) 30: [ RUN ] CommandLineParserTest.HandlesNegativeNumbers 30: [ OK ] CommandLineParserTest.HandlesNegativeNumbers (0 ms) 30: [ RUN ] CommandLineParserTest.HandlesString @@ -235085,7 +235135,7 @@ 30: [ OK ] CommandLineParserTest.CanAllowPositionalArguments (0 ms) 30: [ RUN ] CommandLineParserTest.CannotHavePositionalArgumentsAfterOptions 30: [ OK ] CommandLineParserTest.CannotHavePositionalArgumentsAfterOptions (0 ms) -30: [----------] 13 tests from CommandLineParserTest (4 ms total) +30: [----------] 13 tests from CommandLineParserTest (0 ms total) 30: 30: [----------] 6 tests from CommandLineProgramContextTest 30: [ RUN ] CommandLineProgramContextTest.FindsBinaryWithAbsolutePath @@ -235152,17 +235202,17 @@ 30: Value is /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/commandline/tests/Testing/Temporary/ParseCommonArgsTest_AcceptsUnknownTrajectoryExtension.foo 30: [ OK ] ParseCommonArgsTest.AcceptsUnknownTrajectoryExtension (0 ms) 30: [ RUN ] ParseCommonArgsTest.CompletesExtensionFromExistingFile -30: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFile (0 ms) +30: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFile (16 ms) 30: [ RUN ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName -30: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName (0 ms) +30: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName (1 ms) 30: [ RUN ] ParseCommonArgsTest.CanKeepUnknownArgs 30: [ OK ] ParseCommonArgsTest.CanKeepUnknownArgs (0 ms) -30: [----------] 22 tests from ParseCommonArgsTest (2 ms total) +30: [----------] 22 tests from ParseCommonArgsTest (20 ms total) 30: 30: [----------] Global test environment tear-down -30: [==========] 60 tests from 7 test suites ran. (13 ms total) +30: [==========] 60 tests from 7 test suites ran. (33 ms total) 30: [ PASSED ] 60 tests. -30/96 Test #30: CommandLineUnitTests ......................... Passed 0.35 sec +30/96 Test #30: CommandLineUnitTests ......................... Passed 0.81 sec test 31 Start 31: DomDecTests @@ -235198,7 +235248,7 @@ 31: [----------] Global test environment tear-down 31: [==========] 9 tests from 2 test suites ran. (0 ms total) 31: [ PASSED ] 9 tests. -31/96 Test #31: DomDecTests .................................. Passed 0.36 sec +31/96 Test #31: DomDecTests .................................. Passed 0.89 sec test 32 Start 32: DomDecMpiTests @@ -235209,19 +235259,19 @@ 32: [----------] Global test environment set-up. 32: [----------] 4 tests from HaloExchangeTest 32: [ RUN ] HaloExchangeTest.Coordinates1dHaloWith1Pulse -32: [ OK ] HaloExchangeTest.Coordinates1dHaloWith1Pulse (5 ms) +32: [ OK ] HaloExchangeTest.Coordinates1dHaloWith1Pulse (0 ms) 32: [ RUN ] HaloExchangeTest.Coordinates1dHaloWith2Pulses -32: [ OK ] HaloExchangeTest.Coordinates1dHaloWith2Pulses (0 ms) +32: [ OK ] HaloExchangeTest.Coordinates1dHaloWith2Pulses (20 ms) 32: [ RUN ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim 32: [ OK ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim (0 ms) 32: [ RUN ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 -32: [ OK ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 (0 ms) -32: [----------] 4 tests from HaloExchangeTest (6 ms total) +32: [ OK ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 (23 ms) +32: [----------] 4 tests from HaloExchangeTest (143 ms total) 32: 32: [----------] Global test environment tear-down -32: [==========] 4 tests from 1 test suite ran. (6 ms total) +32: [==========] 4 tests from 1 test suite ran. (143 ms total) 32: [ PASSED ] 4 tests. -32/96 Test #32: DomDecMpiTests ............................... Passed 0.61 sec +32/96 Test #32: DomDecMpiTests ............................... Passed 2.38 sec test 33 Start 33: EwaldUnitTests @@ -235247,9 +235297,9 @@ 33: 33: [----------] 108 tests from Pme_SplineAndSpreadTest 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline (2 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread (4 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_spline @@ -235257,15 +235307,15 @@ 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_fused spline and spread -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_fused spline and spread (8 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (5 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline (2 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_fused spline and spread @@ -235275,7 +235325,7 @@ 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_fused spline and spread -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_fused spline and spread (8 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread @@ -235293,17 +235343,17 @@ 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_fused spline and spread -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_fused spline and spread (8 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline (2 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread (2 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (2 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spread -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spread (0 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spread (8 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_spline @@ -235313,11 +235363,11 @@ 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline (2 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline (4 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread (3 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread (2 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (10 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spread @@ -235325,7 +235375,7 @@ 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spline -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spline (0 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spline (8 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread @@ -235333,11 +235383,11 @@ 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (2 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread (3 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread (6 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (3 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (2 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline (0 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline (4 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_fused spline and spread @@ -235347,17 +235397,17 @@ 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (8 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline (2 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread (3 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (3 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (7 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spline 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spline (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spread -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spread (0 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spread (8 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_spline @@ -235369,7 +235419,7 @@ 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spline 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spline (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spread -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spread (1 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spread (2 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spline @@ -235379,7 +235429,7 @@ 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_spline -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_spline (0 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_spline (8 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_fused spline and spread @@ -235397,7 +235447,7 @@ 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_spline -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_spline (0 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_spline (8 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_fused spline and spread @@ -235409,7 +235459,7 @@ 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spline -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spline (0 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spline (8 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_fused spline and spread @@ -235421,9 +235471,9 @@ 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline (1 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline (9 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread (2 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spline @@ -235433,36 +235483,36 @@ 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spline -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spline (0 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spline (4 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spread -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spread (1 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline (2 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline (6 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread (2 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (3 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (6 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spline 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spline (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_fused spline and spread -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_fused spline and spread (0 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_fused spline and spread (4 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spline 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spline (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spread -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spread (1 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_fused spline and spread -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (1 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline (2 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline (10 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread (3 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (3 ms) -33: [----------] 108 tests from Pme_SplineAndSpreadTest (170 ms total) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (10 ms) +33: [----------] 108 tests from Pme_SplineAndSpreadTest (277 ms total) 33: 33: [----------] 64 tests from Pme_SolveTest 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -235478,7 +235528,7 @@ 33: 33: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -33: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (1 ms) +33: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 33: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -235496,7 +235546,7 @@ 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ 33: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy -33: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) +33: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (3 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: @@ -235526,7 +235576,7 @@ 33: 33: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -33: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) +33: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (8 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 33: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -235654,7 +235704,7 @@ 33: 33: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -33: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) +33: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (12 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 33: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -235720,8 +235770,8 @@ 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ 33: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy -33: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) -33: [----------] 64 tests from Pme_SolveTest (24 ms total) +33: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (6 ms) +33: [----------] 64 tests from Pme_SolveTest (47 ms total) 33: 33: [----------] 32 tests from PmeDiffEwaldQ_SolveTest 33: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -235793,7 +235843,7 @@ 33: Test is being skipped because: 33: CPU PME solve does not implement XYZ grid ordering 33: -33: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) +33: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ (11 ms) 33: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: @@ -235852,7 +235902,7 @@ 33: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 33: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 33: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) -33: [----------] 32 tests from PmeDiffEwaldQ_SolveTest (6 ms total) +33: [----------] 32 tests from PmeDiffEwaldQ_SolveTest (17 ms total) 33: 33: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest 33: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ @@ -235870,7 +235920,7 @@ 33: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ 33: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) 33: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy -33: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) +33: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (5 ms) 33: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: @@ -235932,7 +235982,7 @@ 33: 33: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) 33: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ -33: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) +33: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (2 ms) 33: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 33: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) 33: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ @@ -235983,7 +236033,7 @@ 33: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) 33: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 33: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) -33: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (9 ms total) +33: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (15 ms total) 33: 33: [----------] 64 tests from PmeDiffEps_SolveTest 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -236031,7 +236081,7 @@ 33: 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -33: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +33: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (1 ms) 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 33: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -236161,7 +236211,7 @@ 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ 33: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy -33: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) +33: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (1 ms) 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 33: ./src/gromacs/ewald/tests/pmesolvetest.cpp:286: Skipped 33: Test is being skipped because: @@ -236239,7 +236289,7 @@ 33: 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -33: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) +33: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (1 ms) 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 33: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 33: [----------] 64 tests from PmeDiffEps_SolveTest (15 ms total) @@ -236389,7 +236439,7 @@ 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) -33: [----------] 72 tests from Pme_GatherTest (21 ms total) +33: [----------] 72 tests from Pme_GatherTest (17 ms total) 33: 33: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest 33: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/0 @@ -236402,39 +236452,39 @@ 33: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 (2 ms) 33: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/4 33: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/4 (0 ms) -33: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest (2 ms total) +33: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest (3 ms total) 33: 33: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 (1 ms) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 (3 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 (1 ms) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 (3 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 (2 ms) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 (4 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 (2 ms) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 (4 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 (2 ms) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 (4 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 (2 ms) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 (3 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 (2 ms) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 (6 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 (2 ms) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 (4 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 (2 ms) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 (4 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 (1 ms) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 (4 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 (2 ms) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 (4 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (2 ms) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (4 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (6 ms) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (4 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 (2 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 (2 ms) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 (3 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 (2 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 @@ -236444,19 +236494,19 @@ 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 (2 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 (2 ms) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 (1 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 (1 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 (1 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (2 ms) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (1 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (3 ms) -33: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (68 ms total) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (1 ms) +33: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (85 ms total) 33: 33: [----------] Global test environment tear-down -33: [==========] 407 tests from 9 test suites ran. (320 ms total) +33: [==========] 407 tests from 9 test suites ran. (479 ms total) 33: [ PASSED ] 311 tests. 33: [ SKIPPED ] 96 tests, listed below: 33: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -236555,7 +236605,7 @@ 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy -33/96 Test #33: EwaldUnitTests ............................... Passed 0.71 sec +33/96 Test #33: EwaldUnitTests ............................... Passed 1.56 sec test 34 Start 34: FFTUnitTests @@ -236566,10 +236616,10 @@ 34: [----------] Global test environment set-up. 34: [----------] 2 tests from ManyFFTTest 34: [ RUN ] ManyFFTTest.Complex1DLength48Multi5Test -34: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (9 ms) +34: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (18 ms) 34: [ RUN ] ManyFFTTest.Real1DLength48Multi5Test -34: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (21 ms) -34: [----------] 2 tests from ManyFFTTest (32 ms total) +34: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (64 ms) +34: [----------] 2 tests from ManyFFTTest (87 ms total) 34: 34: [----------] 1 test from FFTTest 34: [ RUN ] FFTTest.Real2DLength18_15Test @@ -236578,38 +236628,38 @@ 34: 34: [----------] 10 tests from 7_8_25_36_60/FFTTest1D 34: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/0 -34: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/0 (1 ms) +34: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/0 (0 ms) 34: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/1 34: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/1 (0 ms) 34: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/2 -34: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/2 (1 ms) +34: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/2 (9 ms) 34: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/3 -34: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (4 ms) +34: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (15 ms) 34: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/4 -34: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (2 ms) +34: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (1 ms) 34: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/0 34: [ OK ] 7_8_25_36_60/FFTTest1D.Real/0 (0 ms) 34: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/1 -34: [ OK ] 7_8_25_36_60/FFTTest1D.Real/1 (0 ms) +34: [ OK ] 7_8_25_36_60/FFTTest1D.Real/1 (9 ms) 34: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/2 34: [ OK ] 7_8_25_36_60/FFTTest1D.Real/2 (0 ms) 34: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/3 -34: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (14 ms) +34: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (39 ms) 34: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/4 -34: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (18 ms) -34: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (49 ms total) +34: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (41 ms) +34: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (120 ms total) 34: 34: [----------] 2 tests from Works/ParameterizedFFTTest3D 34: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 -34: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 (1 ms) +34: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 (9 ms) 34: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 34: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 (1 ms) -34: [----------] 2 tests from Works/ParameterizedFFTTest3D (4 ms total) +34: [----------] 2 tests from Works/ParameterizedFFTTest3D (11 ms total) 34: 34: [----------] Global test environment tear-down -34: [==========] 15 tests from 4 test suites ran. (96 ms total) +34: [==========] 15 tests from 4 test suites ran. (230 ms total) 34: [ PASSED ] 15 tests. -34/96 Test #34: FFTUnitTests ................................. Passed 0.56 sec +34/96 Test #34: FFTUnitTests ................................. Passed 1.28 sec test 35 Start 35: GpuUtilsUnitTests @@ -236821,7 +236871,7 @@ 35: [----------] Global test environment tear-down 35: [==========] 67 tests from 22 test suites ran. (1 ms total) 35: [ PASSED ] 67 tests. -35/96 Test #35: GpuUtilsUnitTests ............................ Passed 0.38 sec +35/96 Test #35: GpuUtilsUnitTests ............................ Passed 1.06 sec test 36 Start 36: HardwareUnitTests @@ -236832,19 +236882,19 @@ 36: [----------] Global test environment set-up. 36: [----------] 1 test from CpuInfoTest 36: [ RUN ] CpuInfoTest.SupportLevel -36: [ OK ] CpuInfoTest.SupportLevel (19 ms) -36: [----------] 1 test from CpuInfoTest (19 ms total) +36: [ OK ] CpuInfoTest.SupportLevel (70 ms) +36: [----------] 1 test from CpuInfoTest (70 ms total) 36: 36: [----------] 4 tests from HardwareTopologyTest 36: [ RUN ] HardwareTopologyTest.Execute -36: [ OK ] HardwareTopologyTest.Execute (41 ms) +36: [ OK ] HardwareTopologyTest.Execute (129 ms) 36: [ RUN ] HardwareTopologyTest.HwlocExecute -36: [ OK ] HardwareTopologyTest.HwlocExecute (58 ms) +36: [ OK ] HardwareTopologyTest.HwlocExecute (127 ms) 36: [ RUN ] HardwareTopologyTest.ProcessorSelfconsistency -36: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (88 ms) +36: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (92 ms) 36: [ RUN ] HardwareTopologyTest.NumaCacheSelfconsistency -36: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (71 ms) -36: [----------] 4 tests from HardwareTopologyTest (279 ms total) +36: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (119 ms) +36: [----------] 4 tests from HardwareTopologyTest (470 ms total) 36: 36: [----------] 1 test from DevicesManagerTest 36: [ RUN ] DevicesManagerTest.Serialization @@ -236859,7 +236909,7 @@ 36: 36: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest 36: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 -36: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (1 ms) +36: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (25 ms) 36: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 36: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) 36: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/2 @@ -236867,51 +236917,51 @@ 36: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 36: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) 36: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 -36: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) -36: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (13 ms total) +36: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 (21 ms) +36: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (50 ms total) 36: 36: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest 36: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 36: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (1 ms) 36: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 -36: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) +36: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 (21 ms) 36: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/2 36: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/2 (0 ms) 36: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/3 36: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) 36: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 36: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) -36: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (11 ms total) +36: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (26 ms total) 36: 36: [----------] 2 tests from Core12900K/MockHardwareTopologyTest 36: [ RUN ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 -36: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 (0 ms) +36: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 (21 ms) 36: [ RUN ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 36: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 (1 ms) -36: [----------] 2 tests from Core12900K/MockHardwareTopologyTest (8 ms total) +36: [----------] 2 tests from Core12900K/MockHardwareTopologyTest (23 ms total) 36: 36: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest 36: [ RUN ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -36: [ OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) -36: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (1 ms total) +36: [ OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (26 ms) +36: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (26 ms total) 36: 36: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest 36: [ RUN ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -36: [ OK ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (3 ms) -36: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest (3 ms total) +36: [ OK ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (2 ms) +36: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest (22 ms total) 36: 36: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest 36: [ RUN ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 36: [ OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (3 ms) -36: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (4 ms total) +36: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (3 ms total) 36: 36: [----------] Global test environment tear-down -36: [==========] 22 tests from 10 test suites ran. (345 ms total) +36: [==========] 22 tests from 10 test suites ran. (693 ms total) 36: [ PASSED ] 22 tests. 36: 36: YOU HAVE 1 DISABLED TEST 36: -36/96 Test #36: HardwareUnitTests ............................ Passed 0.72 sec +36/96 Test #36: HardwareUnitTests ............................ Passed 1.55 sec test 37 Start 37: MathUnitTests @@ -236975,7 +237025,7 @@ 37: [ OK ] ComplexNumberTest.ComplexConjugate (0 ms) 37: [ RUN ] ComplexNumberTest.ComplexAbs2 37: [ OK ] ComplexNumberTest.ComplexAbs2 (0 ms) -37: [----------] 8 tests from ComplexNumberTest (9 ms total) +37: [----------] 8 tests from ComplexNumberTest (0 ms total) 37: 37: [----------] 11 tests from TranslateAndScaleTest 37: [ RUN ] TranslateAndScaleTest.identityTransformation @@ -237029,9 +237079,9 @@ 37: [ RUN ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect 37: [ OK ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect (0 ms) 37: [ RUN ] DensitySimilarityTest.CrossCorrelationIsOne -37: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (33 ms) +37: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (185 ms) 37: [ RUN ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated -37: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (27 ms) +37: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (145 ms) 37: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated 37: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated (1 ms) 37: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect @@ -237040,7 +237090,7 @@ 37: [ OK ] DensitySimilarityTest.NormalizationCorrect (0 ms) 37: [ RUN ] DensitySimilarityTest.NormalizationAllNonPositive 37: [ OK ] DensitySimilarityTest.NormalizationAllNonPositive (0 ms) -37: [----------] 14 tests from DensitySimilarityTest (65 ms total) +37: [----------] 14 tests from DensitySimilarityTest (334 ms total) 37: 37: [----------] 6 tests from StructureSimilarityTest 37: [ RUN ] StructureSimilarityTest.StructureComparedToSelfHasZeroRMSD @@ -237059,7 +237109,7 @@ 37: 37: [----------] 8 tests from ExponentialMovingAverage 37: [ RUN ] ExponentialMovingAverage.ThrowsWhenLagTimeIsZero -37: [ OK ] ExponentialMovingAverage.ThrowsWhenLagTimeIsZero (0 ms) +37: [ OK ] ExponentialMovingAverage.ThrowsWhenLagTimeIsZero (16 ms) 37: [ RUN ] ExponentialMovingAverage.ThrowsWhenLagTimeIsNegative 37: [ OK ] ExponentialMovingAverage.ThrowsWhenLagTimeIsNegative (0 ms) 37: [ RUN ] ExponentialMovingAverage.LagTimeOneYieldsInstantaneousValue @@ -237074,7 +237124,7 @@ 37: [ OK ] ExponentialMovingAverage.InverseLagTimeCorrect (0 ms) 37: [ RUN ] ExponentialMovingAverage.RoundTripAsKeyValueTree 37: [ OK ] ExponentialMovingAverage.RoundTripAsKeyValueTree (0 ms) -37: [----------] 8 tests from ExponentialMovingAverage (1 ms total) +37: [----------] 8 tests from ExponentialMovingAverage (16 ms total) 37: 37: [----------] 21 tests from FunctionTest 37: [ RUN ] FunctionTest.StaticLog2 @@ -237119,7 +237169,7 @@ 37: [ OK ] FunctionTest.ErfAndErfInvAreInversesFloat (0 ms) 37: [ RUN ] FunctionTest.ErfAndErfInvAreInversesDouble 37: [ OK ] FunctionTest.ErfAndErfInvAreInversesDouble (0 ms) -37: [----------] 21 tests from FunctionTest (5 ms total) +37: [----------] 21 tests from FunctionTest (1 ms total) 37: 37: [----------] 2 tests from FunctionTestIntegerTypes/0, where TypeParam = signed char 37: [ RUN ] FunctionTestIntegerTypes/0.IsPowerOfTwo @@ -237603,7 +237653,7 @@ 37: [ RUN ] PaddedVectorTest/9.MoveConstructorWithAllocatorWorks 37: [ OK ] PaddedVectorTest/9.MoveConstructorWithAllocatorWorks (0 ms) 37: [ RUN ] PaddedVectorTest/9.MoveAssignmentWorks -37: [ OK ] PaddedVectorTest/9.MoveAssignmentWorks (0 ms) +37: [ OK ] PaddedVectorTest/9.MoveAssignmentWorks (36 ms) 37: [ RUN ] PaddedVectorTest/9.ArrayRefConversionsAreIdentical 37: [ OK ] PaddedVectorTest/9.ArrayRefConversionsAreIdentical (0 ms) 37: [ RUN ] PaddedVectorTest/9.CanCopyAssign @@ -237612,7 +237662,7 @@ 37: [ OK ] PaddedVectorTest/9.CanMoveAssign (0 ms) 37: [ RUN ] PaddedVectorTest/9.CanSwap 37: [ OK ] PaddedVectorTest/9.CanSwap (0 ms) -37: [----------] 11 tests from PaddedVectorTest/9 (0 ms total) +37: [----------] 11 tests from PaddedVectorTest/9 (36 ms total) 37: 37: [----------] 41 tests from RVecTest 37: [ RUN ] RVecTest.CanBeStoredInVector @@ -237700,9 +237750,9 @@ 37: [----------] 41 tests from RVecTest (0 ms total) 37: 37: [----------] Global test environment tear-down -37: [==========] 328 tests from 41 test suites ran. (93 ms total) +37: [==========] 328 tests from 41 test suites ran. (391 ms total) 37: [ PASSED ] 328 tests. -37/96 Test #37: MathUnitTests ................................ Passed 0.79 sec +37/96 Test #37: MathUnitTests ................................ Passed 1.23 sec test 38 Start 38: MdrunUtilityUnitTests @@ -237751,20 +237801,20 @@ 38: NOTE: Affinity setting failed. 38: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithSingleThread (0 ms) 38: [ RUN ] ThreadAffinityTest.PinsMultipleThreadsWithAuto -38: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithAuto (7 ms) +38: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithAuto (9 ms) 38: [ RUN ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced 38: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced (0 ms) 38: [ RUN ] ThreadAffinityTest.PinsWithAutoAndFewerAutoSetThreads -38: [ OK ] ThreadAffinityTest.PinsWithAutoAndFewerAutoSetThreads (0 ms) +38: [ OK ] ThreadAffinityTest.PinsWithAutoAndFewerAutoSetThreads (3 ms) 38: [ RUN ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing 38: NOTE: Affinity setting for 1/2 threads failed. -38: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing (2 ms) -38: [----------] 17 tests from ThreadAffinityTest (13 ms total) +38: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing (1 ms) +38: [----------] 17 tests from ThreadAffinityTest (16 ms total) 38: 38: [----------] Global test environment tear-down -38: [==========] 21 tests from 2 test suites ran. (13 ms total) +38: [==========] 21 tests from 2 test suites ran. (16 ms total) 38: [ PASSED ] 21 tests. -38/96 Test #38: MdrunUtilityUnitTests ........................ Passed 0.94 sec +38/96 Test #38: MdrunUtilityUnitTests ........................ Passed 0.77 sec test 39 Start 39: MdrunUtilityMpiUnitTests @@ -237775,40 +237825,40 @@ 39: [----------] Global test environment set-up. 39: [----------] 6 tests from ThreadAffinityMultiRankTest 39: [ RUN ] ThreadAffinityMultiRankTest.PinsWholeNode -39: [ OK ] ThreadAffinityMultiRankTest.PinsWholeNode (147 ms) +39: [ OK ] ThreadAffinityMultiRankTest.PinsWholeNode (127 ms) 39: [ RUN ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride -39: [ OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (120 ms) +39: [ OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (72 ms) 39: [ RUN ] ThreadAffinityMultiRankTest.PinsTwoNodes -39: [ OK ] ThreadAffinityMultiRankTest.PinsTwoNodes (110 ms) +39: [ OK ] ThreadAffinityMultiRankTest.PinsTwoNodes (72 ms) 39: [ RUN ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled -39: [ OK ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled (125 ms) +39: [ OK ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled (96 ms) 39: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto -39: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (176 ms) +39: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (77 ms) 39: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce -39: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (175 ms) -39: [----------] 6 tests from ThreadAffinityMultiRankTest (1058 ms total) +39: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (96 ms) +39: [----------] 6 tests from ThreadAffinityMultiRankTest (659 ms total) 39: 39: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest 39: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly -39: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly (120 ms) +39: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly (80 ms) 39: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly -39: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly (120 ms) +39: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly (116 ms) 39: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain -39: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain (179 ms) +39: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain (100 ms) 39: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly -39: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly (1 ms) +39: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly (116 ms) 39: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly -39: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly (0 ms) +39: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly (40 ms) 39: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly -39: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly (13 ms) +39: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly (0 ms) 39: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly -39: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly (120 ms) -39: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (923 ms total) +39: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly (0 ms) +39: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (589 ms total) 39: 39: [----------] Global test environment tear-down -39: [==========] 13 tests from 2 test suites ran. (1982 ms total) +39: [==========] 13 tests from 2 test suites ran. (1249 ms total) 39: [ PASSED ] 13 tests. -39/96 Test #39: MdrunUtilityMpiUnitTests ..................... Passed 3.48 sec +39/96 Test #39: MdrunUtilityMpiUnitTests ..................... Passed 2.70 sec test 40 Start 40: MDSpanTests @@ -237905,7 +237955,7 @@ 40: [----------] Global test environment tear-down 40: [==========] 32 tests from 7 test suites ran. (0 ms total) 40: [ PASSED ] 32 tests. -40/96 Test #40: MDSpanTests .................................. Passed 0.85 sec +40/96 Test #40: MDSpanTests .................................. Passed 0.99 sec test 41 Start 41: MdtypesUnitTest @@ -237938,10 +237988,10 @@ 41: 41: [----------] 2 tests from CheckpointDataTest 41: [ RUN ] CheckpointDataTest.SingleDataTest -41: [ OK ] CheckpointDataTest.SingleDataTest (78 ms) +41: [ OK ] CheckpointDataTest.SingleDataTest (74 ms) 41: [ RUN ] CheckpointDataTest.MultiDataTest -41: [ OK ] CheckpointDataTest.MultiDataTest (1217 ms) -41: [----------] 2 tests from CheckpointDataTest (1296 ms total) +41: [ OK ] CheckpointDataTest.MultiDataTest (371 ms) +41: [----------] 2 tests from CheckpointDataTest (446 ms total) 41: 41: [----------] 7 tests from ForceBuffers 41: [ RUN ] ForceBuffers.ConstructsUnpinned @@ -238130,9 +238180,9 @@ 41: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest (0 ms total) 41: 41: [----------] Global test environment tear-down -41: [==========] 97 tests from 7 test suites ran. (1299 ms total) +41: [==========] 97 tests from 7 test suites ran. (448 ms total) 41: [ PASSED ] 97 tests. -41/96 Test #41: MdtypesUnitTest .............................. Passed 2.25 sec +41/96 Test #41: MdtypesUnitTest .............................. Passed 1.22 sec test 42 Start 42: OnlineHelpUnitTests @@ -238154,7 +238204,7 @@ 42: [ OK ] TextTableFormatterTest.HandlesLastColumnFolding (0 ms) 42: [ RUN ] TextTableFormatterTest.HandlesEmptyColumns 42: [ OK ] TextTableFormatterTest.HandlesEmptyColumns (0 ms) -42: [----------] 6 tests from TextTableFormatterTest (1 ms total) +42: [----------] 6 tests from TextTableFormatterTest (0 ms total) 42: 42: [----------] 3 tests from HelpManagerTest 42: [ RUN ] HelpManagerTest.HandlesRootTopic @@ -238195,12 +238245,12 @@ 42: [ OK ] HelpWriterContextTest.FormatsGridTable (0 ms) 42: [ RUN ] HelpWriterContextTest.FormatsTitles 42: [ OK ] HelpWriterContextTest.FormatsTitles (0 ms) -42: [----------] 11 tests from HelpWriterContextTest (1 ms total) +42: [----------] 11 tests from HelpWriterContextTest (0 ms total) 42: 42: [----------] Global test environment tear-down -42: [==========] 22 tests from 4 test suites ran. (4 ms total) +42: [==========] 22 tests from 4 test suites ran. (1 ms total) 42: [ PASSED ] 22 tests. -42/96 Test #42: OnlineHelpUnitTests .......................... Passed 0.68 sec +42/96 Test #42: OnlineHelpUnitTests .......................... Passed 0.66 sec test 43 Start 43: OptionsUnitTests @@ -238220,7 +238270,7 @@ 43: [ OK ] AbstractOptionStorageTest.HandlesTooManyValueAddition (0 ms) 43: [ RUN ] AbstractOptionStorageTest.AllowsEmptyValues 43: [ OK ] AbstractOptionStorageTest.AllowsEmptyValues (0 ms) -43: [----------] 5 tests from AbstractOptionStorageTest (1 ms total) +43: [----------] 5 tests from AbstractOptionStorageTest (0 ms total) 43: 43: [----------] 10 tests from FileNameOptionTest 43: [ RUN ] FileNameOptionTest.HandlesRequiredDefaultValueWithoutExtension @@ -238243,7 +238293,7 @@ 43: [ OK ] FileNameOptionTest.HandlesRequiredCsvValueWithoutExtension (0 ms) 43: [ RUN ] FileNameOptionTest.HandlesRequiredCsvOptionWithoutValue 43: [ OK ] FileNameOptionTest.HandlesRequiredCsvOptionWithoutValue (0 ms) -43: [----------] 10 tests from FileNameOptionTest (1 ms total) +43: [----------] 10 tests from FileNameOptionTest (0 ms total) 43: 43: [----------] 16 tests from FileNameOptionManagerTest 43: [ RUN ] FileNameOptionManagerTest.AddsMissingExtension @@ -238267,7 +238317,7 @@ 43: [ RUN ] FileNameOptionManagerTest.AddsMissingExtensionBasedOnExistingFile 43: [ OK ] FileNameOptionManagerTest.AddsMissingExtensionBasedOnExistingFile (0 ms) 43: [ RUN ] FileNameOptionManagerTest.AddsMissingExtensionForRequiredDefaultNameBasedOnExistingFile -43: [ OK ] FileNameOptionManagerTest.AddsMissingExtensionForRequiredDefaultNameBasedOnExistingFile (2 ms) +43: [ OK ] FileNameOptionManagerTest.AddsMissingExtensionForRequiredDefaultNameBasedOnExistingFile (0 ms) 43: [ RUN ] FileNameOptionManagerTest.AddsMissingExtensionForOptionalDefaultNameBasedOnExistingFile 43: [ OK ] FileNameOptionManagerTest.AddsMissingExtensionForOptionalDefaultNameBasedOnExistingFile (0 ms) 43: [ RUN ] FileNameOptionManagerTest.AddsMissingExtensionForRequiredFromDefaultNameOptionBasedOnExistingFile @@ -238278,12 +238328,12 @@ 43: [ OK ] FileNameOptionManagerTest.DefaultNameOptionWorksWithoutInputChecking (0 ms) 43: [ RUN ] FileNameOptionManagerTest.AcceptsCompressedInputFile 43: [ OK ] FileNameOptionManagerTest.AcceptsCompressedInputFile (0 ms) -43: [----------] 16 tests from FileNameOptionManagerTest (6 ms total) +43: [----------] 16 tests from FileNameOptionManagerTest (0 ms total) 43: 43: [----------] 1 test from OptionsTest 43: [ RUN ] OptionsTest.FailsOnNonsafeStorage 43: [ OK ] OptionsTest.FailsOnNonsafeStorage (0 ms) -43: [----------] 1 test from OptionsTest (2 ms total) +43: [----------] 1 test from OptionsTest (0 ms total) 43: 43: [----------] 9 tests from OptionsAssignerTest 43: [ RUN ] OptionsAssignerTest.HandlesMissingRequiredParameter @@ -238304,7 +238354,7 @@ 43: [ OK ] OptionsAssignerTest.HandlesSections (0 ms) 43: [ RUN ] OptionsAssignerTest.HandlesMultipleSources 43: [ OK ] OptionsAssignerTest.HandlesMultipleSources (0 ms) -43: [----------] 9 tests from OptionsAssignerTest (7 ms total) +43: [----------] 9 tests from OptionsAssignerTest (0 ms total) 43: 43: [----------] 4 tests from OptionsAssignerBooleanTest 43: [ RUN ] OptionsAssignerBooleanTest.StoresYesValue @@ -238468,7 +238518,7 @@ 43: [ OK ] TreeValueSupportAdjustTest.MergesDefaultValues (0 ms) 43: [ RUN ] TreeValueSupportAdjustTest.OrdersValues 43: [ OK ] TreeValueSupportAdjustTest.OrdersValues (0 ms) -43: [----------] 6 tests from TreeValueSupportAdjustTest (1 ms total) +43: [----------] 6 tests from TreeValueSupportAdjustTest (0 ms total) 43: 43: [----------] 7 tests from TreeValueSupportTest 43: [ RUN ] TreeValueSupportTest.SupportsBooleanOption @@ -238476,7 +238526,7 @@ 43: [ RUN ] TreeValueSupportTest.SupportsIntegerOption 43: [ OK ] TreeValueSupportTest.SupportsIntegerOption (0 ms) 43: [ RUN ] TreeValueSupportTest.SupportsInt64Option -43: [ OK ] TreeValueSupportTest.SupportsInt64Option (9 ms) +43: [ OK ] TreeValueSupportTest.SupportsInt64Option (0 ms) 43: [ RUN ] TreeValueSupportTest.SupportsStringOption 43: [ OK ] TreeValueSupportTest.SupportsStringOption (0 ms) 43: [ RUN ] TreeValueSupportTest.SupportsFloatOption @@ -238484,13 +238534,13 @@ 43: [ RUN ] TreeValueSupportTest.SupportsDoubleOption 43: [ OK ] TreeValueSupportTest.SupportsDoubleOption (0 ms) 43: [ RUN ] TreeValueSupportTest.SupportsEnumOption -43: [ OK ] TreeValueSupportTest.SupportsEnumOption (0 ms) -43: [----------] 7 tests from TreeValueSupportTest (10 ms total) +43: [ OK ] TreeValueSupportTest.SupportsEnumOption (19 ms) +43: [----------] 7 tests from TreeValueSupportTest (20 ms total) 43: 43: [----------] Global test environment tear-down -43: [==========] 112 tests from 18 test suites ran. (34 ms total) +43: [==========] 112 tests from 18 test suites ran. (23 ms total) 43: [ PASSED ] 112 tests. -43/96 Test #43: OptionsUnitTests ............................. Passed 0.63 sec +43/96 Test #43: OptionsUnitTests ............................. Passed 0.81 sec test 44 Start 44: PbcutilUnitTest @@ -238513,7 +238563,7 @@ 44: 44: [----------] 5 tests from PbcTest 44: [ RUN ] PbcTest.CalcShiftsWorks -44: [ OK ] PbcTest.CalcShiftsWorks (1 ms) +44: [ OK ] PbcTest.CalcShiftsWorks (0 ms) 44: [ RUN ] PbcTest.PutAtomsInCubicBoxAlreadyInBox 44: [ OK ] PbcTest.PutAtomsInCubicBoxAlreadyInBox (0 ms) 44: [ RUN ] PbcTest.PutAtomsInCubicBoxFromOutsideBox @@ -238522,7 +238572,7 @@ 44: [ OK ] PbcTest.PutAtomsInTriclinicBoxFromOutsideBox (0 ms) 44: [ RUN ] PbcTest.PutAtomsInBoxHandlesInf 44: [ OK ] PbcTest.PutAtomsInBoxHandlesInf (0 ms) -44: [----------] 5 tests from PbcTest (1 ms total) +44: [----------] 5 tests from PbcTest (0 ms total) 44: 44: [----------] 2 tests from PbcEnumsTest 44: [ RUN ] PbcEnumsTest.CenteringTypeNamesAreCorrect @@ -238549,7 +238599,7 @@ 44: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/7 44: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/7 (0 ms) 44: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/8 -44: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/8 (0 ms) +44: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/8 (16 ms) 44: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/9 44: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/9 (0 ms) 44: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/10 @@ -238573,7 +238623,7 @@ 44: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/19 44: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/19 (0 ms) 44: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/20 -44: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/20 (1 ms) +44: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/20 (0 ms) 44: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/21 44: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/21 (0 ms) 44: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/22 @@ -238586,12 +238636,12 @@ 44: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/25 (0 ms) 44: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 44: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 (0 ms) -44: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (12 ms total) +44: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (21 ms total) 44: 44: [----------] Global test environment tear-down -44: [==========] 37 tests from 5 test suites ran. (15 ms total) +44: [==========] 37 tests from 5 test suites ran. (22 ms total) 44: [ PASSED ] 37 tests. -44/96 Test #44: PbcutilUnitTest .............................. Passed 0.59 sec +44/96 Test #44: PbcutilUnitTest .............................. Passed 0.85 sec test 45 Start 45: RandomUnitTests @@ -238719,9 +238769,9 @@ 45: [----------] 9 tests from KnownAnswersTest/ThreeFry2x64Test (0 ms total) 45: 45: [----------] Global test environment tear-down -45: [==========] 44 tests from 10 test suites ran. (3 ms total) +45: [==========] 44 tests from 10 test suites ran. (2 ms total) 45: [ PASSED ] 44 tests. -45/96 Test #45: RandomUnitTests .............................. Passed 0.56 sec +45/96 Test #45: RandomUnitTests .............................. Passed 0.88 sec test 46 Start 46: RestraintTests @@ -238738,7 +238788,7 @@ 46: [----------] Global test environment tear-down 46: [==========] 1 test from 1 test suite ran. (0 ms total) 46: [ PASSED ] 1 test. -46/96 Test #46: RestraintTests ............................... Passed 0.54 sec +46/96 Test #46: RestraintTests ............................... Passed 0.80 sec test 47 Start 47: TableUnitTests @@ -238749,54 +238799,54 @@ 47: [----------] Global test environment set-up. 47: [----------] 10 tests from SplineTableTest/0, where TypeParam = gmx::QuadraticSplineTable 47: [ RUN ] SplineTableTest/0.HandlesIncorrectInput -47: [ OK ] SplineTableTest/0.HandlesIncorrectInput (0 ms) +47: [ OK ] SplineTableTest/0.HandlesIncorrectInput (1 ms) 47: [ RUN ] SplineTableTest/0.Sinc 47: [ OK ] SplineTableTest/0.Sinc (0 ms) 47: [ RUN ] SplineTableTest/0.LJ12 -47: [ OK ] SplineTableTest/0.LJ12 (19 ms) +47: [ OK ] SplineTableTest/0.LJ12 (56 ms) 47: [ RUN ] SplineTableTest/0.PmeCorrection -47: [ OK ] SplineTableTest/0.PmeCorrection (0 ms) +47: [ OK ] SplineTableTest/0.PmeCorrection (1 ms) 47: [ RUN ] SplineTableTest/0.HandlesIncorrectNumericalInput 47: [ OK ] SplineTableTest/0.HandlesIncorrectNumericalInput (0 ms) 47: [ RUN ] SplineTableTest/0.NumericalInputPmeCorr 47: [ OK ] SplineTableTest/0.NumericalInputPmeCorr (0 ms) 47: [ RUN ] SplineTableTest/0.TwoFunctions -47: [ OK ] SplineTableTest/0.TwoFunctions (31 ms) +47: [ OK ] SplineTableTest/0.TwoFunctions (59 ms) 47: [ RUN ] SplineTableTest/0.ThreeFunctions -47: [ OK ] SplineTableTest/0.ThreeFunctions (33 ms) +47: [ OK ] SplineTableTest/0.ThreeFunctions (86 ms) 47: [ RUN ] SplineTableTest/0.Simd -47: [ OK ] SplineTableTest/0.Simd (8 ms) +47: [ OK ] SplineTableTest/0.Simd (14 ms) 47: [ RUN ] SplineTableTest/0.SimdTwoFunctions -47: [ OK ] SplineTableTest/0.SimdTwoFunctions (34 ms) -47: [----------] 10 tests from SplineTableTest/0 (142 ms total) +47: [ OK ] SplineTableTest/0.SimdTwoFunctions (58 ms) +47: [----------] 10 tests from SplineTableTest/0 (280 ms total) 47: 47: [----------] 10 tests from SplineTableTest/1, where TypeParam = gmx::CubicSplineTable 47: [ RUN ] SplineTableTest/1.HandlesIncorrectInput -47: [ OK ] SplineTableTest/1.HandlesIncorrectInput (0 ms) +47: [ OK ] SplineTableTest/1.HandlesIncorrectInput (1 ms) 47: [ RUN ] SplineTableTest/1.Sinc -47: [ OK ] SplineTableTest/1.Sinc (0 ms) +47: [ OK ] SplineTableTest/1.Sinc (8 ms) 47: [ RUN ] SplineTableTest/1.LJ12 47: [ OK ] SplineTableTest/1.LJ12 (1 ms) 47: [ RUN ] SplineTableTest/1.PmeCorrection -47: [ OK ] SplineTableTest/1.PmeCorrection (4 ms) +47: [ OK ] SplineTableTest/1.PmeCorrection (1 ms) 47: [ RUN ] SplineTableTest/1.HandlesIncorrectNumericalInput -47: [ OK ] SplineTableTest/1.HandlesIncorrectNumericalInput (0 ms) +47: [ OK ] SplineTableTest/1.HandlesIncorrectNumericalInput (1 ms) 47: [ RUN ] SplineTableTest/1.NumericalInputPmeCorr 47: [ OK ] SplineTableTest/1.NumericalInputPmeCorr (0 ms) 47: [ RUN ] SplineTableTest/1.TwoFunctions -47: [ OK ] SplineTableTest/1.TwoFunctions (2 ms) +47: [ OK ] SplineTableTest/1.TwoFunctions (8 ms) 47: [ RUN ] SplineTableTest/1.ThreeFunctions -47: [ OK ] SplineTableTest/1.ThreeFunctions (3 ms) +47: [ OK ] SplineTableTest/1.ThreeFunctions (12 ms) 47: [ RUN ] SplineTableTest/1.Simd -47: [ OK ] SplineTableTest/1.Simd (0 ms) +47: [ OK ] SplineTableTest/1.Simd (1 ms) 47: [ RUN ] SplineTableTest/1.SimdTwoFunctions -47: [ OK ] SplineTableTest/1.SimdTwoFunctions (2 ms) -47: [----------] 10 tests from SplineTableTest/1 (27 ms total) +47: [ OK ] SplineTableTest/1.SimdTwoFunctions (6 ms) +47: [----------] 10 tests from SplineTableTest/1 (49 ms total) 47: 47: [----------] Global test environment tear-down -47: [==========] 20 tests from 2 test suites ran. (169 ms total) +47: [==========] 20 tests from 2 test suites ran. (329 ms total) 47: [ PASSED ] 20 tests. -47/96 Test #47: TableUnitTests ............................... Passed 0.58 sec +47/96 Test #47: TableUnitTests ............................... Passed 0.89 sec test 48 Start 48: TaskAssignmentUnitTests @@ -238818,9 +238868,9 @@ 48: [----------] 1 test from GpuIdAndAssignmentStringHandlingTest (0 ms total) 48: 48: [----------] Global test environment tear-down -48: [==========] 3 tests from 2 test suites ran. (1 ms total) +48: [==========] 3 tests from 2 test suites ran. (0 ms total) 48: [ PASSED ] 3 tests. -48/96 Test #48: TaskAssignmentUnitTests ...................... Passed 0.54 sec +48/96 Test #48: TaskAssignmentUnitTests ...................... Passed 0.78 sec test 49 Start 49: GmxTimingTests @@ -238839,15 +238889,15 @@ 49: [ RUN ] TimingTest.SubElementNoCountingWorks 49: [ OK ] TimingTest.SubElementNoCountingWorks (0 ms) 49: [ RUN ] TimingTest.RunWallCycle -49: [ OK ] TimingTest.RunWallCycle (1 ms) +49: [ OK ] TimingTest.RunWallCycle (2 ms) 49: [ RUN ] TimingTest.RunWallCycleSub 49: [ OK ] TimingTest.RunWallCycleSub (0 ms) -49: [----------] 6 tests from TimingTest (1 ms total) +49: [----------] 6 tests from TimingTest (2 ms total) 49: 49: [----------] Global test environment tear-down -49: [==========] 6 tests from 1 test suite ran. (1 ms total) +49: [==========] 6 tests from 1 test suite ran. (2 ms total) 49: [ PASSED ] 6 tests. -49/96 Test #49: GmxTimingTests ............................... Passed 0.41 sec +49/96 Test #49: GmxTimingTests ............................... Passed 0.87 sec test 50 Start 50: TopologyTest @@ -238901,7 +238951,7 @@ 50: be removed in a future GROMACS version. Please, consider 50: using another file format for your input. 50: -50: [ OK ] IndexTest.AnalyseWorksDefaultGroups (8 ms) +50: [ OK ] IndexTest.AnalyseWorksDefaultGroups (29 ms) 50: [ RUN ] IndexTest.WriteIndexWorks 50: 50: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -238913,7 +238963,7 @@ 50: be removed in a future GROMACS version. Please, consider 50: using another file format for your input. 50: -50: [ OK ] IndexTest.WriteIndexWorks (7 ms) +50: [ OK ] IndexTest.WriteIndexWorks (17 ms) 50: [ RUN ] IndexTest.WriteAndReadIndexWorks 50: 50: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -238925,8 +238975,8 @@ 50: be removed in a future GROMACS version. Please, consider 50: using another file format for your input. 50: -50: [ OK ] IndexTest.WriteAndReadIndexWorks (7 ms) -50: [----------] 3 tests from IndexTest (23 ms total) +50: [ OK ] IndexTest.WriteAndReadIndexWorks (24 ms) +50: [----------] 3 tests from IndexTest (71 ms total) 50: 50: [----------] 4 tests from MtopTest 50: [ RUN ] MtopTest.RangeBasedLoop @@ -238960,7 +239010,7 @@ 50: [ RUN ] StringTableTest.AddTwoDistinctEntries 50: [ OK ] StringTableTest.AddTwoDistinctEntries (0 ms) 50: [ RUN ] StringTableTest.TryToAddDuplicates -50: [ OK ] StringTableTest.TryToAddDuplicates (0 ms) +50: [ OK ] StringTableTest.TryToAddDuplicates (8 ms) 50: [ RUN ] StringTableTest.AddLargeNumberOfEntries 50: [ OK ] StringTableTest.AddLargeNumberOfEntries (0 ms) 50: [ RUN ] StringTableTest.NoDuplicatesInLargeTable @@ -238973,7 +239023,7 @@ 50: [ OK ] StringTableTest.RoundtripWithCorrectStringIndices (0 ms) 50: [ RUN ] StringTableTest.CanCopyToLegacyTable 50: [ OK ] StringTableTest.CanCopyToLegacyTable (0 ms) -50: [----------] 13 tests from StringTableTest (2 ms total) +50: [----------] 13 tests from StringTableTest (11 ms total) 50: 50: [----------] 6 tests from LegacySymtabTest 50: [ RUN ] LegacySymtabTest.EmptyOnOpen @@ -239019,7 +239069,7 @@ 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/6 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/6 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/7 -50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/7 (1 ms) +50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/7 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/8 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/8 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/9 @@ -239039,7 +239089,7 @@ 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/16 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/16 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/17 -50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/17 (0 ms) +50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/17 (8 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/18 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/18 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/19 @@ -239097,7 +239147,7 @@ 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/45 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/45 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/46 -50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/46 (0 ms) +50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/46 (12 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/47 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/47 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/48 @@ -239121,7 +239171,7 @@ 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/3 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/3 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/4 -50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/4 (7 ms) +50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/4 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/5 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/5 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/6 @@ -239161,7 +239211,7 @@ 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/23 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/23 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/24 -50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/24 (0 ms) +50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/24 (8 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/25 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/25 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/26 @@ -239219,16 +239269,16 @@ 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/52 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/52 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 -50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 (0 ms) -50: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (35 ms total) +50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 (12 ms) +50: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (54 ms total) 50: 50: [----------] Global test environment tear-down -50: [==========] 153 tests from 10 test suites ran. (62 ms total) +50: [==========] 153 tests from 10 test suites ran. (138 ms total) 50: [ PASSED ] 153 tests. 50: 50: YOU HAVE 1 DISABLED TEST 50: -50/96 Test #50: TopologyTest ................................. Passed 0.49 sec +50/96 Test #50: TopologyTest ................................. Passed 0.90 sec test 51 Start 51: PullTest @@ -239258,12 +239308,12 @@ 51: [ OK ] PullTest.TransformationCoordTimeNotAllowed (0 ms) 51: [ RUN ] PullTest.TransformationCoordDummyExpression 51: [ OK ] PullTest.TransformationCoordDummyExpression (0 ms) -51: [----------] 10 tests from PullTest (6 ms total) +51: [----------] 10 tests from PullTest (0 ms total) 51: 51: [----------] Global test environment tear-down -51: [==========] 10 tests from 1 test suite ran. (7 ms total) +51: [==========] 10 tests from 1 test suite ran. (0 ms total) 51: [ PASSED ] 10 tests. -51/96 Test #51: PullTest ..................................... Passed 0.39 sec +51/96 Test #51: PullTest ..................................... Passed 0.81 sec test 52 Start 52: SimdUnitTests @@ -239291,7 +239341,7 @@ 52: [ OK ] SimdBootstrapTest.simd4LoadU (0 ms) 52: [ RUN ] SimdBootstrapTest.simd4StoreU 52: [ OK ] SimdBootstrapTest.simd4StoreU (0 ms) -52: [----------] 9 tests from SimdBootstrapTest (4 ms total) +52: [----------] 9 tests from SimdBootstrapTest (0 ms total) 52: 52: [----------] 41 tests from SimdScalarTest 52: [ RUN ] SimdScalarTest.load @@ -239666,7 +239716,7 @@ 52: [ RUN ] SimdMathTest.sqrtUnsafe 52: [ OK ] SimdMathTest.sqrtUnsafe (0 ms) 52: [ RUN ] SimdMathTest.inv -52: [ OK ] SimdMathTest.inv (8 ms) +52: [ OK ] SimdMathTest.inv (43 ms) 52: [ RUN ] SimdMathTest.maskzInv 52: [ OK ] SimdMathTest.maskzInv (0 ms) 52: [ RUN ] SimdMathTest.cbrt @@ -239682,7 +239732,7 @@ 52: [ RUN ] SimdMathTest.exp2Unsafe 52: [ OK ] SimdMathTest.exp2Unsafe (0 ms) 52: [ RUN ] SimdMathTest.exp -52: [ OK ] SimdMathTest.exp (1 ms) +52: [ OK ] SimdMathTest.exp (22 ms) 52: [ RUN ] SimdMathTest.expUnsafe 52: [ OK ] SimdMathTest.expUnsafe (0 ms) 52: [ RUN ] SimdMathTest.pow @@ -239690,17 +239740,17 @@ 52: [ RUN ] SimdMathTest.powUnsafe 52: [ OK ] SimdMathTest.powUnsafe (0 ms) 52: [ RUN ] SimdMathTest.erf -52: [ OK ] SimdMathTest.erf (0 ms) +52: [ OK ] SimdMathTest.erf (18 ms) 52: [ RUN ] SimdMathTest.erfc -52: [ OK ] SimdMathTest.erfc (0 ms) +52: [ OK ] SimdMathTest.erfc (1 ms) 52: [ RUN ] SimdMathTest.sin -52: [ OK ] SimdMathTest.sin (0 ms) +52: [ OK ] SimdMathTest.sin (9 ms) 52: [ RUN ] SimdMathTest.cos -52: [ OK ] SimdMathTest.cos (0 ms) +52: [ OK ] SimdMathTest.cos (1 ms) 52: [ RUN ] SimdMathTest.tan 52: [ OK ] SimdMathTest.tan (1 ms) 52: [ RUN ] SimdMathTest.asin -52: [ OK ] SimdMathTest.asin (0 ms) +52: [ OK ] SimdMathTest.asin (17 ms) 52: [ RUN ] SimdMathTest.acos 52: [ OK ] SimdMathTest.acos (0 ms) 52: [ RUN ] SimdMathTest.atan @@ -239714,7 +239764,7 @@ 52: [ RUN ] SimdMathTest.invsqrtSingleAccuracy 52: [ OK ] SimdMathTest.invsqrtSingleAccuracy (0 ms) 52: [ RUN ] SimdMathTest.invsqrtPairSingleAccuracy -52: [ OK ] SimdMathTest.invsqrtPairSingleAccuracy (0 ms) +52: [ OK ] SimdMathTest.invsqrtPairSingleAccuracy (20 ms) 52: [ RUN ] SimdMathTest.sqrtSingleAccuracy 52: [ OK ] SimdMathTest.sqrtSingleAccuracy (0 ms) 52: [ RUN ] SimdMathTest.sqrtSingleAccuracyUnsafe @@ -239724,7 +239774,7 @@ 52: [ RUN ] SimdMathTest.cbrtSingleAccuracy 52: [ OK ] SimdMathTest.cbrtSingleAccuracy (0 ms) 52: [ RUN ] SimdMathTest.invcbrtSingleAccuracy -52: [ OK ] SimdMathTest.invcbrtSingleAccuracy (0 ms) +52: [ OK ] SimdMathTest.invcbrtSingleAccuracy (16 ms) 52: [ RUN ] SimdMathTest.log2SingleAccuracy 52: [ OK ] SimdMathTest.log2SingleAccuracy (0 ms) 52: [ RUN ] SimdMathTest.logSingleAccuracy @@ -239734,7 +239784,7 @@ 52: [ RUN ] SimdMathTest.exp2SingleAccuracyUnsafe 52: [ OK ] SimdMathTest.exp2SingleAccuracyUnsafe (0 ms) 52: [ RUN ] SimdMathTest.expSingleAccuracy -52: [ OK ] SimdMathTest.expSingleAccuracy (1 ms) +52: [ OK ] SimdMathTest.expSingleAccuracy (18 ms) 52: [ RUN ] SimdMathTest.expSingleAccuracyUnsafe 52: [ OK ] SimdMathTest.expSingleAccuracyUnsafe (0 ms) 52: [ RUN ] SimdMathTest.powSingleAccuracy @@ -239742,17 +239792,17 @@ 52: [ RUN ] SimdMathTest.powSingleAccuracyUnsafe 52: [ OK ] SimdMathTest.powSingleAccuracyUnsafe (0 ms) 52: [ RUN ] SimdMathTest.erfSingleAccuracy -52: [ OK ] SimdMathTest.erfSingleAccuracy (0 ms) +52: [ OK ] SimdMathTest.erfSingleAccuracy (9 ms) 52: [ RUN ] SimdMathTest.erfcSingleAccuracy 52: [ OK ] SimdMathTest.erfcSingleAccuracy (1 ms) 52: [ RUN ] SimdMathTest.sinSingleAccuracy -52: [ OK ] SimdMathTest.sinSingleAccuracy (0 ms) +52: [ OK ] SimdMathTest.sinSingleAccuracy (13 ms) 52: [ RUN ] SimdMathTest.cosSingleAccuracy -52: [ OK ] SimdMathTest.cosSingleAccuracy (0 ms) +52: [ OK ] SimdMathTest.cosSingleAccuracy (1 ms) 52: [ RUN ] SimdMathTest.tanSingleAccuracy 52: [ OK ] SimdMathTest.tanSingleAccuracy (1 ms) 52: [ RUN ] SimdMathTest.asinSingleAccuracy -52: [ OK ] SimdMathTest.asinSingleAccuracy (0 ms) +52: [ OK ] SimdMathTest.asinSingleAccuracy (17 ms) 52: [ RUN ] SimdMathTest.acosSingleAccuracy 52: [ OK ] SimdMathTest.acosSingleAccuracy (0 ms) 52: [ RUN ] SimdMathTest.atanSingleAccuracy @@ -239763,7 +239813,7 @@ 52: [ OK ] SimdMathTest.pmeForceCorrectionSingleAccuracy (0 ms) 52: [ RUN ] SimdMathTest.pmePotentialCorrectionSingleAccuracy 52: [ OK ] SimdMathTest.pmePotentialCorrectionSingleAccuracy (0 ms) -52: [----------] 56 tests from SimdMathTest (46 ms total) +52: [----------] 56 tests from SimdMathTest (237 ms total) 52: 52: [----------] 1 test from EmptyArrayRefTest 52: [ RUN ] EmptyArrayRefTest.IsEmpty @@ -239809,7 +239859,7 @@ 52: [----------] 1 test from ArrayRefReadWriteTest/0, where TypeParam = gmx::ArrayRef 52: [ RUN ] ArrayRefReadWriteTest/0.Assignment 52: [ OK ] ArrayRefReadWriteTest/0.Assignment (0 ms) -52: [----------] 1 test from ArrayRefReadWriteTest/0 (0 ms total) +52: [----------] 1 test from ArrayRefReadWriteTest/0 (12 ms total) 52: 52: [----------] 1 test from ArrayRefReadWriteTest/1, where TypeParam = gmx::ArrayRef 52: [ RUN ] ArrayRefReadWriteTest/1.Assignment @@ -239900,7 +239950,7 @@ 52: [ OK ] Simd4FloatingpointTest.dotProduct (0 ms) 52: [ RUN ] Simd4FloatingpointTest.transpose 52: [ OK ] Simd4FloatingpointTest.transpose (0 ms) -52: [----------] 32 tests from Simd4FloatingpointTest (2 ms total) +52: [----------] 32 tests from Simd4FloatingpointTest (0 ms total) 52: 52: [----------] 2 tests from Simd4MathTest 52: [ RUN ] Simd4MathTest.invsqrt @@ -239915,9 +239965,9 @@ 52: [----------] 1 test from Simd4VectorOperationsTest (0 ms total) 52: 52: [----------] Global test environment tear-down -52: [==========] 288 tests from 22 test suites ran. (59 ms total) +52: [==========] 288 tests from 22 test suites ran. (251 ms total) 52: [ PASSED ] 288 tests. -52/96 Test #52: SimdUnitTests ................................ Passed 0.46 sec +52/96 Test #52: SimdUnitTests ................................ Passed 1.02 sec test 53 Start 53: CompatibilityHelpersTests @@ -239965,7 +240015,7 @@ 53: [----------] Global test environment tear-down 53: [==========] 9 tests from 6 test suites ran. (0 ms total) 53: [ PASSED ] 9 tests. -53/96 Test #53: CompatibilityHelpersTests .................... Passed 0.37 sec +53/96 Test #53: CompatibilityHelpersTests .................... Passed 0.76 sec test 54 Start 54: GmxAnaTest @@ -240006,7 +240056,7 @@ 54: Now printing out rotamer occupancies... 54: Now calculating Chi product trajectories... 54: Printing chiproductLYS1.xvg and histo-chiprodLYS1.xvg Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg Printing chiproductGLU7.xvg and histo-chiprodGLU7.xvg Printing chiproductLEU8.xvg and histo-chiprodLEU8.xvg -54: [ OK ] GmxChiTest.gmxchiWorksWithAll (1037 ms) +54: [ OK ] GmxChiTest.gmxchiWorksWithAll (2556 ms) 54: [ RUN ] GmxChiTest.gmxchiWorksWithr0AndrN 54: Analyzing from residue 2 to residue 6 54: 5 residues with dihedrals found @@ -240021,8 +240071,8 @@ 54: Now printing out rotamer occupancies... 54: Now calculating Chi product trajectories... 54: Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg -54: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (437 ms) -54: [----------] 2 tests from GmxChiTest (1644 ms total) +54: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (823 ms) +54: [----------] 2 tests from GmxChiTest (3866 ms total) 54: 54: [----------] 10 tests from MindistTest 54: [ RUN ] MindistTest.mindistWorksWithSingleAtoms @@ -240036,7 +240086,7 @@ 54: Reading frame 0 time 0.000 Last frame 0 time 0.000 54: Selected 0: 'atom1' 54: Selected 1: 'atom2' -54: [ OK ] MindistTest.mindistWorksWithSingleAtoms (10 ms) +54: [ OK ] MindistTest.mindistWorksWithSingleAtoms (63 ms) 54: [ RUN ] MindistTest.mindistWorksWithMultipleAtoms 54: Group 0 ( atom1) has 1 elements 54: Group 1 ( atom2) has 1 elements @@ -240048,7 +240098,7 @@ 54: Reading frame 0 time 0.000 Last frame 0 time 0.000 54: Selected 2: 'atom3' 54: Selected 3: 'atoms12' -54: [ OK ] MindistTest.mindistWorksWithMultipleAtoms (1 ms) +54: [ OK ] MindistTest.mindistWorksWithMultipleAtoms (0 ms) 54: [ RUN ] MindistTest.mindistDoesNotPickUpContacts 54: Group 0 ( atom1) has 1 elements 54: Group 1 ( atom2) has 1 elements @@ -240060,7 +240110,7 @@ 54: Reading frame 0 time 0.000 Last frame 0 time 0.000 54: Selected 0: 'atom1' 54: Selected 1: 'atom2' -54: [ OK ] MindistTest.mindistDoesNotPickUpContacts (1 ms) +54: [ OK ] MindistTest.mindistDoesNotPickUpContacts (13 ms) 54: [ RUN ] MindistTest.mindistPicksUpContacts 54: Group 0 ( atom1) has 1 elements 54: Group 1 ( atom2) has 1 elements @@ -240072,7 +240122,7 @@ 54: Reading frame 0 time 0.000 Last frame 0 time 0.000 54: Selected 0: 'atom1' 54: Selected 1: 'atom2' -54: [ OK ] MindistTest.mindistPicksUpContacts (1 ms) +54: [ OK ] MindistTest.mindistPicksUpContacts (0 ms) 54: [ RUN ] MindistTest.ngWorks 54: Group 0 ( atom1) has 1 elements 54: Group 1 ( atom2) has 1 elements @@ -240085,7 +240135,7 @@ 54: Selected 0: 'atom1' 54: Selected 1: 'atom2' 54: Selected 2: 'atom3' -54: [ OK ] MindistTest.ngWorks (1 ms) +54: [ OK ] MindistTest.ngWorks (0 ms) 54: [ RUN ] MindistTest.groupWorks 54: Group 0 ( atom1) has 1 elements 54: Group 1 ( atom2) has 1 elements @@ -240097,7 +240147,7 @@ 54: Reading frame 0 time 0.000 Last frame 0 time 0.000 54: Selected 3: 'atoms12' 54: Selected 2: 'atom3' -54: [ OK ] MindistTest.groupWorks (2 ms) +54: [ OK ] MindistTest.groupWorks (9 ms) 54: [ RUN ] MindistTest.maxDistWorks 54: Group 0 ( atom1) has 1 elements 54: Group 1 ( atom2) has 1 elements @@ -240109,7 +240159,7 @@ 54: Reading frame 0 time 0.000 Last frame 0 time 0.000 54: Selected 2: 'atom3' 54: Selected 3: 'atoms12' -54: [ OK ] MindistTest.maxDistWorks (1 ms) +54: [ OK ] MindistTest.maxDistWorks (0 ms) 54: [ RUN ] MindistTest.noPbcWorks 54: Group 0 ( atom1) has 1 elements 54: Group 1 ( atom2) has 1 elements @@ -240145,8 +240195,8 @@ 54: Reading frame 0 time 0.000 Last frame 0 time 0.000 54: Selected 5: 'atoms123' 54: Special case: making distance matrix between all atoms in group atoms123 -54: [ OK ] MindistTest.matrixWorks (2 ms) -54: [----------] 10 tests from MindistTest (26 ms total) +54: [ OK ] MindistTest.matrixWorks (0 ms) +54: [----------] 10 tests from MindistTest (91 ms total) 54: 54: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj 54: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 @@ -240156,7 +240206,7 @@ 54: Select a group: trr version: GMX_trn_file (single precision) 54: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 54: Selected 0: 'System' -54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 (1 ms) +54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 (13 ms) 54: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 54: Group 0 ( System) has 6 elements 54: Group 1 ( Water) has 6 elements @@ -240171,7 +240221,7 @@ 54: Select a group: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. 54: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 54: Selected 0: 'System' -54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 (1 ms) +54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 (0 ms) 54: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/3 54: Group 0 ( System) has 6 elements 54: Group 1 ( Water) has 6 elements @@ -240179,21 +240229,21 @@ 54: Select a group: Reading frames from pdb file Reading frame 0 time 0.000 'Generated by trjconv t= 1.00000 step= 1', 6 atoms 54: Reading frame 1 time 1.000 Last frame 1 time 1.000 54: Selected 0: 'System' -54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/3 (1 ms) +54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/3 (13 ms) 54: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/4 54: Group 0 ( System) has 6 elements 54: Group 1 ( Water) has 6 elements 54: Group 2 ( SOL) has 6 elements 54: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 54: Selected 0: 'System' -54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/4 (1 ms) +54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/4 (10 ms) 54: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/5 54: Group 0 ( System) has 6 elements 54: Group 1 ( Water) has 6 elements 54: Group 2 ( SOL) has 6 elements 54: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 54: Selected 0: 'System' -54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/5 (2 ms) +54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/5 (1 ms) 54: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 54: Group 0 ( System) has 6 elements 54: Group 1 ( Water) has 6 elements @@ -240216,7 +240266,7 @@ 54: using another file format for your input. 54: 54: Selected 0: 'System' -54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 (2 ms) +54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 (10 ms) 54: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 54: Group 0 ( System) has 6 elements 54: Group 1 ( Water) has 6 elements @@ -240263,7 +240313,7 @@ 54: using another file format for your input. 54: 54: Selected 0: 'System' -54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2 (2 ms) +54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2 (18 ms) 54: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 54: Group 0 ( System) has 6 elements 54: Group 1 ( Water) has 6 elements @@ -240287,7 +240337,7 @@ 54: using another file format for your input. 54: 54: Selected 0: 'System' -54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 (3 ms) +54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 (14 ms) 54: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 54: Group 0 ( System) has 6 elements 54: Group 1 ( Water) has 6 elements @@ -240310,7 +240360,7 @@ 54: using another file format for your input. 54: 54: Selected 0: 'System' -54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 (3 ms) +54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 (2 ms) 54: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 54: Group 0 ( System) has 6 elements 54: Group 1 ( Water) has 6 elements @@ -240333,13 +240383,13 @@ 54: using another file format for your input. 54: 54: Selected 0: 'System' -54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 (3 ms) -54: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (31 ms total) +54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 (16 ms) +54: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (107 ms total) 54: 54: [----------] Global test environment tear-down -54: [==========] 31 tests from 4 test suites ran. (1702 ms total) +54: [==========] 31 tests from 4 test suites ran. (4066 ms total) 54: [ PASSED ] 31 tests. -54/96 Test #54: GmxAnaTest ................................... Passed 2.14 sec +54/96 Test #54: GmxAnaTest ................................... Passed 5.08 sec test 55 Start 55: GmxPreprocessTests @@ -240359,7 +240409,7 @@ 55: [ RUN ] GenconfTest.nbox_norenumber_Works 55: [ OK ] GenconfTest.nbox_norenumber_Works (0 ms) 55: [ RUN ] GenconfTest.nbox_dist_Works -55: [ OK ] GenconfTest.nbox_dist_Works (0 ms) +55: [ OK ] GenconfTest.nbox_dist_Works (2 ms) 55: [ RUN ] GenconfTest.nbox_rot_Works 55: center of geometry: 1.733667, 1.477000, 0.905167 55: center of geometry: 1.733667, 1.477000, 0.905167 @@ -240374,7 +240424,7 @@ 55: center of geometry: 1.733667, 1.477000, 0.905167 55: center of geometry: 1.733667, 1.477000, 0.905167 55: [ OK ] GenconfTest.nbox_rot_Works (0 ms) -55: [----------] 4 tests from GenconfTest (2 ms total) +55: [----------] 4 tests from GenconfTest (4 ms total) 55: 55: [----------] 2 tests from GenionTest 55: [ RUN ] GenionTest.HighConcentrationIonPlacement @@ -240424,7 +240474,7 @@ 55: Replacing solvent molecule 155 (atom 465) with CL 55: Replacing solvent molecule 99 (atom 297) with CL 55: -55: Setting the LD random seed to 2003952510 +55: Setting the LD random seed to -71991650 55: 55: Generated 331705 of the 331705 non-bonded parameter combinations 55: @@ -240444,7 +240494,7 @@ 55: Will try to add 4 NA ions and 4 CL ions. 55: Select a continuous group of solvent molecules 55: Selected 1: 'Water' -55: [ OK ] GenionTest.HighConcentrationIonPlacement (453 ms) +55: [ OK ] GenionTest.HighConcentrationIonPlacement (1347 ms) 55: [ RUN ] GenionTest.NoIonPlacement 55: 55: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_input.mdp]: @@ -240476,7 +240526,7 @@ 55: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 55: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 55: No ions to add, will just copy input configuration. -55: Setting the LD random seed to 2147417391 +55: Setting the LD random seed to -142743569 55: 55: Generated 331705 of the 331705 non-bonded parameter combinations 55: @@ -240493,8 +240543,8 @@ 55: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 55: 55: This run will generate roughly 0 Mb of data -55: [ OK ] GenionTest.NoIonPlacement (362 ms) -55: [----------] 2 tests from GenionTest (816 ms total) +55: [ OK ] GenionTest.NoIonPlacement (876 ms) +55: [----------] 2 tests from GenionTest (2223 ms total) 55: 55: [----------] 1 test from GenRestrTest 55: [ RUN ] GenRestrTest.SimpleRestraintsGenerated @@ -240512,8 +240562,8 @@ 55: Group 9 ( SideChain-H) has 35 elements 55: Select a group: Select group to position restrain 55: Selected 3: 'C-alpha' -55: [ OK ] GenRestrTest.SimpleRestraintsGenerated (2 ms) -55: [----------] 1 test from GenRestrTest (2 ms total) +55: [ OK ] GenRestrTest.SimpleRestraintsGenerated (3 ms) +55: [----------] 1 test from GenRestrTest (3 ms total) 55: 55: [----------] 9 tests from PreprocessingAtomTypesTest 55: [ RUN ] PreprocessingAtomTypesTest.EmptyOnCreate @@ -240582,7 +240632,7 @@ 55: 55: There were 2 NOTEs 55: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GromppDirectiveTest_edgeCaseAtomTypeNames_directives.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -55: Setting the LD random seed to -445795329 +55: Setting the LD random seed to -882115240 55: 55: Generated 10 of the 10 non-bonded parameter combinations 55: @@ -240590,7 +240640,7 @@ 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: -55: Setting gen_seed to 1985984382 +55: Setting gen_seed to -570950145 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: @@ -240606,7 +240656,7 @@ 55: Note that mdrun will redetermine rlist based on the actual pair-list setup 55: 55: This run will generate roughly 0 Mb of data -55: [ OK ] GromppDirectiveTest.edgeCaseAtomTypeNames (6 ms) +55: [ OK ] GromppDirectiveTest.edgeCaseAtomTypeNames (10 ms) 55: [ RUN ] GromppDirectiveTest.NoteOnDihedralNotSumToZero 55: Ignoring obsolete mdp entry 'title' 55: Generating 1-4 interactions: fudge = 0.5 @@ -240636,7 +240686,7 @@ 55: 55: 55: There were 3 NOTEs -55: Setting the LD random seed to -118948194 +55: Setting the LD random seed to 713031567 55: 55: Generated 10 of the 10 non-bonded parameter combinations 55: @@ -240644,7 +240694,7 @@ 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: -55: Setting gen_seed to -52514873 +55: Setting gen_seed to -268616131 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: @@ -240660,10 +240710,10 @@ 55: Note that mdrun will redetermine rlist based on the actual pair-list setup 55: 55: This run will generate roughly 0 Mb of data -55: [ OK ] GromppDirectiveTest.NoteOnDihedralNotSumToZero (6 ms) +55: [ OK ] GromppDirectiveTest.NoteOnDihedralNotSumToZero (9 ms) 55: [ RUN ] GromppDirectiveTest.WarnOnDihedralSumDifferentForFreeEnergy 55: [ OK ] GromppDirectiveTest.WarnOnDihedralSumDifferentForFreeEnergy (0 ms) -55: [----------] 3 tests from GromppDirectiveTest (14 ms total) +55: [----------] 3 tests from GromppDirectiveTest (20 ms total) 55: 55: [----------] 6 tests from InsertMoleculesTest 55: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration @@ -240697,7 +240747,7 @@ 55: Writing generated configuration to /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoExistingConfiguration_out.gro 55: 55: Output configuration contains 8 atoms in 4 residues -55: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration (3 ms) +55: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration (1 ms) 55: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox 55: Initialising inter-atomic distances... 55: @@ -240732,7 +240782,7 @@ 55: Writing generated configuration to /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoEmptyBox_out.gro 55: 55: Output configuration contains 10 atoms in 10 residues -55: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox (2 ms) +55: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox (1 ms) 55: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBoxConcentration 55: Initialising inter-atomic distances... 55: @@ -240767,7 +240817,7 @@ 55: Writing generated configuration to /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoEmptyBoxConcentration_out.gro 55: 55: Output configuration contains 10 atoms in 10 residues -55: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBoxConcentration (2 ms) +55: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBoxConcentration (0 ms) 55: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoEnlargedBox 55: Reading solute configuration 55: Initialising inter-atomic distances... @@ -240836,7 +240886,7 @@ 55: Writing generated configuration to /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesWithReplacement_out.gro 55: 55: Output configuration contains 632 atoms in 212 residues -55: [ OK ] InsertMoleculesTest.InsertsMoleculesWithReplacement (6 ms) +55: [ OK ] InsertMoleculesTest.InsertsMoleculesWithReplacement (7 ms) 55: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions 55: Initialising inter-atomic distances... 55: @@ -240873,7 +240923,7 @@ 55: 55: Output configuration contains 6 atoms in 3 residues 55: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions (1 ms) -55: [----------] 6 tests from InsertMoleculesTest (18 ms total) +55: [----------] 6 tests from InsertMoleculesTest (25 ms total) 55: 55: [----------] 3 tests from MassRepartitioning 55: [ RUN ] MassRepartitioning.ValidCaseWorks @@ -240906,7 +240956,7 @@ 55: For a correct single-point energy evaluation with nsteps = 0, use 55: continuation = yes to avoid constraining the input coordinates. 55: -55: [ OK ] GetIrTest.HandlesDifferentKindsOfMdpLines (2 ms) +55: [ OK ] GetIrTest.HandlesDifferentKindsOfMdpLines (15 ms) 55: [ RUN ] GetIrTest.RejectsNonCommentLineWithNoEquals 55: [ OK ] GetIrTest.RejectsNonCommentLineWithNoEquals (0 ms) 55: [ RUN ] GetIrTest.AcceptsKeyWithoutValue @@ -240915,7 +240965,7 @@ 55: For a correct single-point energy evaluation with nsteps = 0, use 55: continuation = yes to avoid constraining the input coordinates. 55: -55: [ OK ] GetIrTest.AcceptsKeyWithoutValue (4 ms) +55: [ OK ] GetIrTest.AcceptsKeyWithoutValue (2 ms) 55: [ RUN ] GetIrTest.RejectsValueWithoutKey 55: [ OK ] GetIrTest.RejectsValueWithoutKey (0 ms) 55: [ RUN ] GetIrTest.RejectsEmptyKeyAndEmptyValue @@ -240926,14 +240976,14 @@ 55: For a correct single-point energy evaluation with nsteps = 0, use 55: continuation = yes to avoid constraining the input coordinates. 55: -55: [ OK ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment (3 ms) +55: [ OK ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment (8 ms) 55: [ RUN ] GetIrTest.AcceptsEmptyLines 55: 55: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsEmptyLines_input.mdp]: 55: For a correct single-point energy evaluation with nsteps = 0, use 55: continuation = yes to avoid constraining the input coordinates. 55: -55: [ OK ] GetIrTest.AcceptsEmptyLines (3 ms) +55: [ OK ] GetIrTest.AcceptsEmptyLines (2 ms) 55: [ RUN ] GetIrTest.MtsCheckNstcalcenergy 55: 55: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstcalcenergy_input.mdp]: @@ -240944,7 +240994,7 @@ 55: For a correct single-point energy evaluation with nsteps = 0, use 55: continuation = yes to avoid constraining the input coordinates. 55: -55: [ OK ] GetIrTest.MtsCheckNstcalcenergy (2 ms) +55: [ OK ] GetIrTest.MtsCheckNstcalcenergy (6 ms) 55: [ RUN ] GetIrTest.MtsCheckNstenergy 55: 55: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstenergy_input.mdp]: @@ -240990,7 +241040,7 @@ 55: compressibility must be > 0 when using pressure coupling Berendsen 55: 55: -55: [ OK ] GetIrTest.MtsCheckNstpcouple (3 ms) +55: [ OK ] GetIrTest.MtsCheckNstpcouple (11 ms) 55: [ RUN ] GetIrTest.MtsCheckNstdhdl 55: 55: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstdhdl_input.mdp]: @@ -241010,7 +241060,7 @@ 55: Lambda state must be set, either with init-lambda-state or with 55: init-lambda 55: -55: [ OK ] GetIrTest.MtsCheckNstdhdl (2 ms) +55: [ OK ] GetIrTest.MtsCheckNstdhdl (15 ms) 55: [ RUN ] GetIrTest.MtsCheckSDNotSupported 55: 55: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckSDNotSupported_input.mdp]: @@ -241021,28 +241071,28 @@ 55: For a correct single-point energy evaluation with nsteps = 0, use 55: continuation = yes to avoid constraining the input coordinates. 55: -55: [ OK ] GetIrTest.MtsCheckSDNotSupported (2 ms) +55: [ OK ] GetIrTest.MtsCheckSDNotSupported (3 ms) 55: [ RUN ] GetIrTest.AcceptsElectricField 55: 55: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricField_input.mdp]: 55: For a correct single-point energy evaluation with nsteps = 0, use 55: continuation = yes to avoid constraining the input coordinates. 55: -55: [ OK ] GetIrTest.AcceptsElectricField (3 ms) +55: [ OK ] GetIrTest.AcceptsElectricField (15 ms) 55: [ RUN ] GetIrTest.AcceptsElectricFieldPulsed 55: 55: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricFieldPulsed_input.mdp]: 55: For a correct single-point energy evaluation with nsteps = 0, use 55: continuation = yes to avoid constraining the input coordinates. 55: -55: [ OK ] GetIrTest.AcceptsElectricFieldPulsed (3 ms) +55: [ OK ] GetIrTest.AcceptsElectricFieldPulsed (4 ms) 55: [ RUN ] GetIrTest.AcceptsElectricFieldOscillating 55: 55: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricFieldOscillating_input.mdp]: 55: For a correct single-point energy evaluation with nsteps = 0, use 55: continuation = yes to avoid constraining the input coordinates. 55: -55: [ OK ] GetIrTest.AcceptsElectricFieldOscillating (2 ms) +55: [ OK ] GetIrTest.AcceptsElectricFieldOscillating (12 ms) 55: [ RUN ] GetIrTest.RejectsDuplicateOldAndNewKeys 55: [ OK ] GetIrTest.RejectsDuplicateOldAndNewKeys (0 ms) 55: [ RUN ] GetIrTest.AcceptsImplicitSolventNo @@ -241051,7 +241101,7 @@ 55: For a correct single-point energy evaluation with nsteps = 0, use 55: continuation = yes to avoid constraining the input coordinates. 55: -55: [ OK ] GetIrTest.AcceptsImplicitSolventNo (2 ms) +55: [ OK ] GetIrTest.AcceptsImplicitSolventNo (11 ms) 55: [ RUN ] GetIrTest.RejectsImplicitSolventYes 55: [ OK ] GetIrTest.RejectsImplicitSolventYes (0 ms) 55: [ RUN ] GetIrTest.AcceptsMimic @@ -241060,7 +241110,7 @@ 55: For a correct single-point energy evaluation with nsteps = 0, use 55: continuation = yes to avoid constraining the input coordinates. 55: -55: [ OK ] GetIrTest.AcceptsMimic (2 ms) +55: [ OK ] GetIrTest.AcceptsMimic (4 ms) 55: [ RUN ] GetIrTest.AcceptsTransformationCoord 55: 55: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsTransformationCoord_input.mdp, line 11]: @@ -241074,7 +241124,7 @@ 55: For a correct single-point energy evaluation with nsteps = 0, use 55: continuation = yes to avoid constraining the input coordinates. 55: -55: [ OK ] GetIrTest.AcceptsTransformationCoord (1 ms) +55: [ OK ] GetIrTest.AcceptsTransformationCoord (7 ms) 55: [ RUN ] GetIrTest.InvalidTransformationCoordWithConstraint 55: 55: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidTransformationCoordWithConstraint_input.mdp, line 7]: @@ -241085,7 +241135,7 @@ 55: For a correct single-point energy evaluation with nsteps = 0, use 55: continuation = yes to avoid constraining the input coordinates. 55: -55: [ OK ] GetIrTest.InvalidTransformationCoordWithConstraint (1 ms) +55: [ OK ] GetIrTest.InvalidTransformationCoordWithConstraint (10 ms) 55: [ RUN ] GetIrTest.InvalidPullCoordWithConstraintInTransformationExpression 55: 55: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidPullCoordWithConstraintInTransformationExpression_input.mdp, line 10]: @@ -241097,7 +241147,7 @@ 55: For a correct single-point energy evaluation with nsteps = 0, use 55: continuation = yes to avoid constraining the input coordinates. 55: -55: [ OK ] GetIrTest.InvalidPullCoordWithConstraintInTransformationExpression (1 ms) +55: [ OK ] GetIrTest.InvalidPullCoordWithConstraintInTransformationExpression (12 ms) 55: [ RUN ] GetIrTest.InvalidTransformationCoordDxValue 55: 55: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidTransformationCoordDxValue_input.mdp, line 7]: @@ -241109,7 +241159,7 @@ 55: For a correct single-point energy evaluation with nsteps = 0, use 55: continuation = yes to avoid constraining the input coordinates. 55: -55: [ OK ] GetIrTest.InvalidTransformationCoordDxValue (1 ms) +55: [ OK ] GetIrTest.InvalidTransformationCoordDxValue (3 ms) 55: [ RUN ] GetIrTest.MissingTransformationCoordExpression 55: 55: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MissingTransformationCoordExpression_input.mdp, line 5]: @@ -241121,15 +241171,15 @@ 55: For a correct single-point energy evaluation with nsteps = 0, use 55: continuation = yes to avoid constraining the input coordinates. 55: -55: [ OK ] GetIrTest.MissingTransformationCoordExpression (1 ms) +55: [ OK ] GetIrTest.MissingTransformationCoordExpression (3 ms) 55: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep -55: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep (1 ms) +55: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep (13 ms) 55: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta -55: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta (1 ms) +55: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta (6 ms) 55: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep -55: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep (6 ms) +55: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep (36 ms) 55: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta -55: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta (2 ms) +55: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta (6 ms) 55: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch 55: 55: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_SC_And_OneStepTooMuch_input.mdp]: @@ -241139,7 +241189,7 @@ 55: potentials. 55: 55: -55: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch (1 ms) +55: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch (2 ms) 55: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta 55: 55: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta_input.mdp]: @@ -241148,7 +241198,7 @@ 55: after 100001 steps. 55: 55: -55: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta (3 ms) +55: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta (2 ms) 55: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta 55: 55: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta_input.mdp]: @@ -241157,7 +241207,7 @@ 55: after 100001 steps. 55: 55: -55: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta (2 ms) +55: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta (10 ms) 55: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch 55: 55: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_input.mdp]: @@ -241166,7 +241216,7 @@ 55: simulation after 100001 steps. 55: 55: -55: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch (2 ms) +55: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch (7 ms) 55: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta 55: 55: ERROR 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta_input.mdp]: @@ -241179,8 +241229,8 @@ 55: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep 55: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep (2 ms) 55: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta -55: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta (1 ms) -55: [----------] 35 tests from GetIrTest (82 ms total) +55: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta (10 ms) +55: [----------] 35 tests from GetIrTest (256 ms total) 55: 55: [----------] 6 tests from SolvateTest 55: [ RUN ] SolvateTest.cs_box_Works @@ -241223,7 +241273,7 @@ 55: Density : 1056.36 (g/l) 55: Number of solvent molecules: 47 55: -55: [ OK ] SolvateTest.cs_box_Works (5 ms) +55: [ OK ] SolvateTest.cs_box_Works (13 ms) 55: [ RUN ] SolvateTest.cs_cp_Works 55: Reading solute configuration 55: Reading solvent configuration @@ -241266,7 +241316,7 @@ 55: Density : 974.777 (g/l) 55: Number of solvent molecules: 886 55: -55: [ OK ] SolvateTest.cs_cp_Works (23 ms) +55: [ OK ] SolvateTest.cs_cp_Works (165 ms) 55: [ RUN ] SolvateTest.cs_cp_p_Works 55: Reading solute configuration 55: Reading solvent configuration @@ -241311,7 +241361,7 @@ 55: 55: Processing topology 55: Adding line for 886 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_cs_cp_p_Works_spc-and-methanol.top) -55: [ OK ] SolvateTest.cs_cp_p_Works (24 ms) +55: [ OK ] SolvateTest.cs_cp_p_Works (57 ms) 55: [ RUN ] SolvateTest.shell_Works 55: Reading solute configuration 55: Reading solvent configuration @@ -241355,7 +241405,7 @@ 55: Density : 279.3 (g/l) 55: Number of solvent molecules: 252 55: -55: [ OK ] SolvateTest.shell_Works (15 ms) +55: [ OK ] SolvateTest.shell_Works (37 ms) 55: [ RUN ] SolvateTest.update_Topology_Works 55: Reading solute configuration 55: Reading solvent configuration @@ -241402,7 +241452,7 @@ 55: Processing topology 55: Adding line for 1876 solvent molecules with resname (HOH) to topology file (/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) 55: Adding line for 2169 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) -55: [ OK ] SolvateTest.update_Topology_Works (94 ms) +55: [ OK ] SolvateTest.update_Topology_Works (233 ms) 55: [ RUN ] SolvateTest.cs_pdb_big_box_Works 55: Reading solvent configuration 55: @@ -241443,8 +241493,8 @@ 55: Density : 826.409 (g/l) 55: Number of solvent molecules: 221 55: -55: [ OK ] SolvateTest.cs_pdb_big_box_Works (10 ms) -55: [----------] 6 tests from SolvateTest (176 ms total) +55: [ OK ] SolvateTest.cs_pdb_big_box_Works (30 ms) +55: [----------] 6 tests from SolvateTest (539 ms total) 55: 55: [----------] 1 test from TopDirTests 55: [ RUN ] TopDirTests.NamesArrayHasCorrectSize @@ -241730,55 +241780,55 @@ 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/0 (8 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/0 (49 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/1 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/1 (4 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/1 (25 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/2 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/2 (4 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/2 (33 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/3 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/3 (2 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/3 (9 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/4 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/4 (2 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/4 (14 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/5 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/5 (1 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/5 (2 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/6 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/6 (3 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/6 (15 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/7 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/7 (2 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/7 (15 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/8 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/8 (2 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/8 (19 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/0 55: 55: Select a group for output: @@ -241788,7 +241838,7 @@ 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/0 (3 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/0 (16 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/1 55: 55: Select a group for output: @@ -241798,7 +241848,7 @@ 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/1 (3 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/1 (29 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/2 55: 55: Select a group for output: @@ -241808,7 +241858,7 @@ 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/2 (3 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/2 (20 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/3 55: 55: Select a group for output: @@ -241828,7 +241878,7 @@ 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/4 (1 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/4 (18 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/5 55: 55: Select a group for output: @@ -241838,7 +241888,7 @@ 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/5 (1 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/5 (14 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/6 55: 55: Select a group for output: @@ -241858,7 +241908,7 @@ 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/7 (2 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/7 (24 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/8 55: 55: Select a group for output: @@ -241881,7 +241931,7 @@ 55: box volume : 338.10 (nm^3) 55: shift : 0.212 1.187 3.527 (nm) 55: new center : 4.028 2.819 3.723 (nm) -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/0 (4 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/0 (34 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/1 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -241894,7 +241944,7 @@ 55: box volume : 338.10 (nm^3) 55: shift : 0.212 1.187 3.527 (nm) 55: new center : 4.028 2.819 3.723 (nm) -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/1 (3 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/1 (21 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/2 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -241907,7 +241957,7 @@ 55: box volume : 338.10 (nm^3) 55: shift : 0.212 1.187 3.527 (nm) 55: new center : 4.028 2.819 3.723 (nm) -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/2 (3 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/2 (30 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/3 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -241920,7 +241970,7 @@ 55: box volume : 338.10 (nm^3) 55: shift : 0.212 1.187 3.527 (nm) 55: new center : 4.028 2.819 3.723 (nm) -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/3 (2 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/3 (22 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/4 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -241933,7 +241983,7 @@ 55: box volume : 338.10 (nm^3) 55: shift : 0.212 1.187 3.527 (nm) 55: new center : 4.028 2.819 3.723 (nm) -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/4 (1 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/4 (8 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/5 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -241959,7 +242009,7 @@ 55: box volume : 338.10 (nm^3) 55: shift : 0.212 1.187 3.527 (nm) 55: new center : 4.028 2.819 3.723 (nm) -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/6 (3 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/6 (32 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/7 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -241972,7 +242022,7 @@ 55: box volume : 338.10 (nm^3) 55: shift : 0.212 1.187 3.527 (nm) 55: new center : 4.028 2.819 3.723 (nm) -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/7 (2 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/7 (20 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/8 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -241985,7 +242035,7 @@ 55: box volume : 338.10 (nm^3) 55: shift : 0.212 1.187 3.527 (nm) 55: new center : 4.028 2.819 3.723 (nm) -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/8 (2 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/8 (19 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/0 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -242005,7 +242055,7 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/0 (4 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/0 (22 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/1 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -242025,7 +242075,7 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/1 (3 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/1 (26 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/2 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -242045,7 +242095,7 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/2 (3 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/2 (21 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/3 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -242065,7 +242115,7 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/3 (2 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/3 (11 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/4 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -242085,7 +242135,7 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/4 (2 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/4 (6 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/5 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -242105,7 +242155,7 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/5 (6 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/5 (2 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/6 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -242125,7 +242175,7 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/6 (3 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/6 (16 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/7 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -242145,7 +242195,7 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/7 (2 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/7 (11 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/8 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -242165,7 +242215,7 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/8 (2 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/8 (6 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/0 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -242184,7 +242234,7 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/0 (4 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/0 (17 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/1 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -242203,7 +242253,7 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/1 (4 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/1 (7 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/2 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -242222,7 +242272,7 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/2 (4 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/2 (14 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/3 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -242241,7 +242291,7 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/3 (2 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/3 (5 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/4 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -242279,7 +242329,7 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/5 (2 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/5 (15 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/6 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -242298,7 +242348,7 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/6 (3 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/6 (12 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/7 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -242317,7 +242367,7 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/7 (2 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/7 (11 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/8 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -242336,8 +242386,8 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/8 (2 ms) -55: [----------] 45 tests from SinglePeptideFragments/EditconfTest (160 ms total) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/8 (6 ms) +55: [----------] 45 tests from SinglePeptideFragments/EditconfTest (740 ms total) 55: 55: [----------] 16 tests from CorrectVelocity/MaxwellTest 55: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/0 @@ -242355,7 +242405,7 @@ 55: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/6 55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/6 (0 ms) 55: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/7 -55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/7 (1 ms) +55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/7 (2 ms) 55: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/8 55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/8 (0 ms) 55: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/9 @@ -242367,16 +242417,16 @@ 55: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/12 55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/12 (0 ms) 55: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/13 -55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/13 (1 ms) +55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/13 (9 ms) 55: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/14 55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/14 (0 ms) 55: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/15 55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/15 (1 ms) -55: [----------] 16 tests from CorrectVelocity/MaxwellTest (18 ms total) +55: [----------] 16 tests from CorrectVelocity/MaxwellTest (40 ms total) 55: 55: [----------] 23 tests from CMAPDefinesAndErrors/GromppDirectiveTest 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/0 -55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/0 (0 ms) +55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/0 (8 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/1 55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/1 (0 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/2 @@ -242400,7 +242450,7 @@ 55: 55: 55: There were 2 NOTEs -55: Setting the LD random seed to -48252109 +55: Setting the LD random seed to -285868041 55: 55: Generated 3 of the 3 non-bonded parameter combinations 55: @@ -242408,7 +242458,7 @@ 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: -55: Setting gen_seed to 1069430783 +55: Setting gen_seed to -573046857 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: @@ -242424,7 +242474,7 @@ 55: Note that mdrun will redetermine rlist based on the actual pair-list setup 55: 55: This run will generate roughly 0 Mb of data -55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/2 (6 ms) +55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/2 (21 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/3 55: Ignoring obsolete mdp entry 'title' 55: Generating 1-4 interactions: fudge = 0.5 @@ -242446,7 +242496,7 @@ 55: 55: 55: There were 2 NOTEs -55: Setting the LD random seed to -1968899 +55: Setting the LD random seed to -26225345 55: 55: Generated 3 of the 3 non-bonded parameter combinations 55: @@ -242454,7 +242504,7 @@ 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: -55: Setting gen_seed to -1092628833 +55: Setting gen_seed to -134780943 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: @@ -242470,7 +242520,7 @@ 55: Note that mdrun will redetermine rlist based on the actual pair-list setup 55: 55: This run will generate roughly 0 Mb of data -55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/3 (7 ms) +55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/3 (19 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/4 55: Ignoring obsolete mdp entry 'title' 55: Generating 1-4 interactions: fudge = 0.5 @@ -242492,7 +242542,7 @@ 55: 55: 55: There were 2 NOTEs -55: Setting the LD random seed to -271222275 +55: Setting the LD random seed to -475927041 55: 55: Generated 3 of the 3 non-bonded parameter combinations 55: @@ -242500,7 +242550,7 @@ 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: -55: Setting gen_seed to -217191177 +55: Setting gen_seed to 1834703871 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: @@ -242516,7 +242566,7 @@ 55: Note that mdrun will redetermine rlist based on the actual pair-list setup 55: 55: This run will generate roughly 0 Mb of data -55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/4 (7 ms) +55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/4 (13 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/5 55: Ignoring obsolete mdp entry 'title' 55: Generating 1-4 interactions: fudge = 0.5 @@ -242538,7 +242588,7 @@ 55: 55: 55: There were 2 NOTEs -55: Setting the LD random seed to -19547009 +55: Setting the LD random seed to -844985665 55: 55: Generated 3 of the 3 non-bonded parameter combinations 55: @@ -242546,7 +242596,7 @@ 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: -55: Setting gen_seed to -1688277027 +55: Setting gen_seed to -1178960025 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: @@ -242562,7 +242612,7 @@ 55: Note that mdrun will redetermine rlist based on the actual pair-list setup 55: 55: This run will generate roughly 0 Mb of data -55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/5 (7 ms) +55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/5 (16 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/6 55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/6 (0 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/7 @@ -242604,7 +242654,7 @@ 55: 55: 55: There were 2 NOTEs -55: Setting the LD random seed to -1077988353 +55: Setting the LD random seed to -183148641 55: 55: Generated 3 of the 3 non-bonded parameter combinations 55: @@ -242612,7 +242662,7 @@ 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: -55: Setting gen_seed to 2070318958 +55: Setting gen_seed to -2590744 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: @@ -242628,7 +242678,7 @@ 55: Note that mdrun will redetermine rlist based on the actual pair-list setup 55: 55: This run will generate roughly 0 Mb of data -55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/16 (7 ms) +55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/16 (13 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/17 55: Ignoring obsolete mdp entry 'title' 55: Generating 1-4 interactions: fudge = 0.5 @@ -242650,7 +242700,7 @@ 55: 55: 55: There were 2 NOTEs -55: Setting the LD random seed to 1738923773 +55: Setting the LD random seed to 2137256238 55: 55: Generated 3 of the 3 non-bonded parameter combinations 55: @@ -242658,7 +242708,7 @@ 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: -55: Setting gen_seed to -304219030 +55: Setting gen_seed to -311103489 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: @@ -242674,13 +242724,13 @@ 55: Note that mdrun will redetermine rlist based on the actual pair-list setup 55: 55: This run will generate roughly 0 Mb of data -55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/17 (7 ms) +55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/17 (11 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/18 55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/18 (0 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/19 55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/19 (0 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/20 -55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/20 (0 ms) +55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/20 (6 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/21 55: Ignoring obsolete mdp entry 'title' 55: Generating 1-4 interactions: fudge = 0.5 @@ -242702,7 +242752,7 @@ 55: 55: 55: There were 2 NOTEs -55: Setting the LD random seed to -67240498 +55: Setting the LD random seed to -210763842 55: 55: Generated 3 of the 3 non-bonded parameter combinations 55: @@ -242710,7 +242760,7 @@ 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: -55: Setting gen_seed to -369373185 +55: Setting gen_seed to -347637782 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: @@ -242729,10 +242779,10 @@ 55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/21 (7 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/22 55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/22 (0 ms) -55: [----------] 23 tests from CMAPDefinesAndErrors/GromppDirectiveTest (67 ms total) +55: [----------] 23 tests from CMAPDefinesAndErrors/GromppDirectiveTest (122 ms total) 55: 55: [----------] Global test environment tear-down -55: [==========] 260 tests from 16 test suites ran. (1364 ms total) +55: [==========] 260 tests from 16 test suites ran. (3979 ms total) 55: [ PASSED ] 220 tests. 55: [ SKIPPED ] 40 tests, listed below: 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/GB_1_2_Pol_ @@ -242775,7 +242825,7 @@ 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVbonded_dl 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVrestraint_dl 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVtemp_dl -55/96 Test #55: GmxPreprocessTests ........................... Passed 1.74 sec +55/96 Test #55: GmxPreprocessTests ........................... Passed 4.93 sec test 56 Start 56: Pdb2gmx1Test @@ -242864,7 +242914,7 @@ 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (37 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (155 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -242947,7 +242997,7 @@ 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (39 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (142 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243026,7 +243076,7 @@ 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (36 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (146 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243107,7 +243157,7 @@ 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (33 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (135 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243190,7 +243240,7 @@ 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (92 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (384 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243273,7 +243323,7 @@ 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (36 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (118 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243359,7 +243409,7 @@ 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (39 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (162 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243441,7 +243491,7 @@ 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (34 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (71 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243525,7 +243575,7 @@ 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (31 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (47 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243611,7 +243661,7 @@ 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (111 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (137 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243691,7 +243741,7 @@ 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (36 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (45 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243774,7 +243824,7 @@ 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (36 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (113 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243853,7 +243903,7 @@ 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (34 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (91 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243934,7 +243984,7 @@ 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (31 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (98 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -244017,7 +244067,7 @@ 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (87 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (270 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -244100,7 +244150,7 @@ 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (37 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (114 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -244186,7 +244236,7 @@ 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (38 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (93 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -244268,7 +244318,7 @@ 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (36 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (94 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -244352,7 +244402,7 @@ 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (34 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (90 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -244438,7 +244488,7 @@ 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (97 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (565 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -244518,7 +244568,7 @@ 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (33 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (174 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -244601,7 +244651,7 @@ 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (35 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (158 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -244680,7 +244730,7 @@ 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (37 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (229 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -244761,7 +244811,7 @@ 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (31 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (161 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -244844,7 +244894,7 @@ 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (93 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (200 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -244927,7 +244977,7 @@ 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (34 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (150 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -245013,7 +245063,7 @@ 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (39 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (101 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -245095,7 +245145,7 @@ 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (31 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (99 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -245179,7 +245229,7 @@ 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (35 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (91 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -245265,13 +245315,13 @@ 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (102 ms) -56: [----------] 30 tests from Oplsaa/Pdb2gmxTest (1484 ms total) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (239 ms) +56: [----------] 30 tests from Oplsaa/Pdb2gmxTest (4689 ms total) 56: 56: [----------] Global test environment tear-down -56: [==========] 30 tests from 1 test suite ran. (1484 ms total) +56: [==========] 30 tests from 1 test suite ran. (4689 ms total) 56: [ PASSED ] 30 tests. -56/96 Test #56: Pdb2gmx1Test ................................. Passed 1.85 sec +56/96 Test #56: Pdb2gmx1Test ................................. Passed 5.62 sec test 57 Start 57: Pdb2gmx2Test @@ -245496,7 +245546,7 @@ 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (55 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (239 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -245715,7 +245765,7 @@ 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (48 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (237 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -245930,7 +245980,7 @@ 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (42 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (131 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -246147,7 +246197,7 @@ 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (41 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (142 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -246366,7 +246416,7 @@ 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (81 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (80 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -246585,7 +246635,7 @@ 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (45 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (49 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -246807,7 +246857,7 @@ 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (50 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (89 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -247025,7 +247075,7 @@ 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (44 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (87 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -247245,7 +247295,7 @@ 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (45 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (73 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -247467,7 +247517,7 @@ 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (82 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (89 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -247683,7 +247733,7 @@ 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (43 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (96 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -247902,7 +247952,7 @@ 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (47 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (72 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -248117,7 +248167,7 @@ 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (47 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (89 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -248334,7 +248384,7 @@ 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (47 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (113 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -248553,7 +248603,7 @@ 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (92 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (285 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -248772,7 +248822,7 @@ 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (49 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (151 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -248994,7 +249044,7 @@ 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (53 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (144 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -249212,7 +249262,7 @@ 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (46 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (119 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -249432,7 +249482,7 @@ 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (45 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (138 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -249654,8 +249704,8 @@ 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (95 ms) -57: [----------] 20 tests from G43a1/Pdb2gmxTest (1135 ms total) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (156 ms) +57: [----------] 20 tests from G43a1/Pdb2gmxTest (2600 ms total) 57: 57: [----------] 20 tests from G53a6/Pdb2gmxTest 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file @@ -249883,7 +249933,7 @@ 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (54 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (124 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -250112,7 +250162,7 @@ 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (53 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (134 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -250337,7 +250387,7 @@ 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (45 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (125 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -250564,7 +250614,7 @@ 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (41 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (145 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -250793,7 +250843,7 @@ 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (76 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (273 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -251022,7 +251072,7 @@ 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (43 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (153 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -251254,7 +251304,7 @@ 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (47 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (186 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -251482,7 +251532,7 @@ 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (44 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (225 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -251712,7 +251762,7 @@ 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (42 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (267 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -251944,7 +251994,7 @@ 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (80 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (321 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -252170,7 +252220,7 @@ 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (41 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (252 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -252399,7 +252449,7 @@ 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (44 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (313 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -252624,7 +252674,7 @@ 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (42 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (252 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -252851,7 +252901,7 @@ 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (41 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (206 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -253080,7 +253130,7 @@ 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (76 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (403 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -253309,7 +253359,7 @@ 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (44 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (254 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -253541,7 +253591,7 @@ 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (47 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (273 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -253769,7 +253819,7 @@ 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (44 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (214 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -253999,7 +254049,7 @@ 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (43 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (236 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -254231,13 +254281,13 @@ 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (80 ms) -57: [----------] 20 tests from G53a6/Pdb2gmxTest (1038 ms total) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (379 ms) +57: [----------] 20 tests from G53a6/Pdb2gmxTest (4744 ms total) 57: 57: [----------] Global test environment tear-down -57: [==========] 40 tests from 2 test suites ran. (2174 ms total) +57: [==========] 40 tests from 2 test suites ran. (7345 ms total) 57: [ PASSED ] 40 tests. -57/96 Test #57: Pdb2gmx2Test ................................. Passed 2.56 sec +57/96 Test #57: Pdb2gmx2Test ................................. Passed 8.22 sec test 58 Start 58: Pdb2gmx3Test @@ -254337,7 +254387,7 @@ 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (52 ms) +58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (100 ms) 58: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b @@ -254431,7 +254481,7 @@ 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (50 ms) +58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (98 ms) 58: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b @@ -254521,7 +254571,7 @@ 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (47 ms) +58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (89 ms) 58: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b @@ -254613,7 +254663,7 @@ 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (44 ms) +58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (90 ms) 58: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b @@ -254707,7 +254757,7 @@ 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (110 ms) +58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (234 ms) 58: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b @@ -254801,7 +254851,7 @@ 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (47 ms) +58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (109 ms) 58: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b @@ -254898,7 +254948,7 @@ 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (51 ms) +58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (104 ms) 58: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b @@ -254991,7 +255041,7 @@ 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (55 ms) +58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (98 ms) 58: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b @@ -255086,7 +255136,7 @@ 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (57 ms) +58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (97 ms) 58: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/amber99sb-ildn.ff/dna.r2b @@ -255183,8 +255233,8 @@ 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (116 ms) -58: [----------] 10 tests from Amber/Pdb2gmxTest (644 ms total) +58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (281 ms) +58: [----------] 10 tests from Amber/Pdb2gmxTest (1336 ms total) 58: 58: [----------] 1 test from AmberTip4p/Pdb2gmxTest 58: [ RUN ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full @@ -255262,8 +255312,8 @@ 58: The Amber99sb-ildn force field and the tip4p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full (23 ms) -58: [----------] 1 test from AmberTip4p/Pdb2gmxTest (24 ms total) +58: [ OK ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full (47 ms) +58: [----------] 1 test from AmberTip4p/Pdb2gmxTest (48 ms total) 58: 58: [----------] 12 tests from Charmm/Pdb2gmxTest 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file @@ -255363,7 +255413,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (39 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (53 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -255464,7 +255514,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (43 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (53 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -255561,7 +255611,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (64 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (47 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -255660,7 +255710,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (41 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (43 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -255761,7 +255811,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (101 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (102 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -255848,7 +255898,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (24 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (36 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -255949,7 +255999,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (45 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (57 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -256053,7 +256103,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (44 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (76 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -256153,7 +256203,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (42 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (62 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -256255,7 +256305,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (41 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (65 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -256359,7 +256409,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (106 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (188 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -256449,8 +256499,8 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (24 ms) -58: [----------] 12 tests from Charmm/Pdb2gmxTest (624 ms total) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (52 ms) +58: [----------] 12 tests from Charmm/Pdb2gmxTest (854 ms total) 58: 58: [----------] 8 tests from ChainSep/Pdb2gmxTest 58: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file @@ -256564,7 +256614,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (43 ms) +58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (50 ms) 58: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -256758,7 +256808,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (39 ms) +58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (100 ms) 58: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -256870,7 +256920,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (42 ms) +58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (115 ms) 58: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -257064,7 +257114,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (41 ms) +58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (50 ms) 58: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -257182,7 +257232,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (41 ms) +58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (87 ms) 58: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -257420,7 +257470,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (41 ms) +58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (146 ms) 58: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -257526,7 +257576,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (42 ms) +58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (113 ms) 58: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -257677,8 +257727,8 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (38 ms) -58: [----------] 8 tests from ChainSep/Pdb2gmxTest (333 ms total) +58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (84 ms) +58: [----------] 8 tests from ChainSep/Pdb2gmxTest (748 ms total) 58: 58: [----------] 4 tests from ChainChanges/Pdb2gmxTest 58: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file @@ -257822,7 +257872,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (19 ms) +58: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (75 ms) 58: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -257964,7 +258014,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (26 ms) +58: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (64 ms) 58: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -258106,7 +258156,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (28 ms) +58: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (43 ms) 58: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -258248,8 +258298,8 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (28 ms) -58: [----------] 4 tests from ChainChanges/Pdb2gmxTest (103 ms total) +58: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (40 ms) +58: [----------] 4 tests from ChainChanges/Pdb2gmxTest (224 ms total) 58: 58: [----------] 4 tests from Cyclic/Pdb2gmxTest 58: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file @@ -258506,7 +258556,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (348 ms) +58: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (453 ms) 58: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -258593,7 +258643,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (92 ms) +58: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (107 ms) 58: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -258773,7 +258823,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (509 ms) +58: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (1409 ms) 58: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.1/share/top/charmm27.ff/rna.r2b @@ -258860,13 +258910,13 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (95 ms) -58: [----------] 4 tests from Cyclic/Pdb2gmxTest (1049 ms total) +58: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (480 ms) +58: [----------] 4 tests from Cyclic/Pdb2gmxTest (2451 ms total) 58: 58: [----------] Global test environment tear-down -58: [==========] 39 tests from 6 test suites ran. (2780 ms total) +58: [==========] 39 tests from 6 test suites ran. (5664 ms total) 58: [ PASSED ] 39 tests. -58/96 Test #58: Pdb2gmx3Test ................................. Passed 3.15 sec +58/96 Test #58: Pdb2gmx3Test ................................. Passed 6.68 sec test 59 Start 59: CorrelationsTest @@ -258877,26 +258927,26 @@ 59: [----------] Global test environment set-up. 59: [----------] 10 tests from AutocorrTest 59: [ RUN ] AutocorrTest.EacNormal -59: [ OK ] AutocorrTest.EacNormal (117 ms) +59: [ OK ] AutocorrTest.EacNormal (174 ms) 59: [ RUN ] AutocorrTest.EacNoNormalize -59: [ OK ] AutocorrTest.EacNoNormalize (52 ms) +59: [ OK ] AutocorrTest.EacNoNormalize (80 ms) 59: [ RUN ] AutocorrTest.EacCos -59: [ OK ] AutocorrTest.EacCos (176 ms) +59: [ OK ] AutocorrTest.EacCos (179 ms) 59: [ RUN ] AutocorrTest.EacVector -59: [ OK ] AutocorrTest.EacVector (248 ms) +59: [ OK ] AutocorrTest.EacVector (255 ms) 59: [ RUN ] AutocorrTest.EacRcross 59: [ OK ] AutocorrTest.EacRcross (1 ms) 59: [ RUN ] AutocorrTest.EacP0 -59: [ OK ] AutocorrTest.EacP0 (219 ms) +59: [ OK ] AutocorrTest.EacP0 (275 ms) 59: [ RUN ] AutocorrTest.EacP1 -59: [ OK ] AutocorrTest.EacP1 (218 ms) +59: [ OK ] AutocorrTest.EacP1 (282 ms) 59: [ RUN ] AutocorrTest.EacP2 -59: [ OK ] AutocorrTest.EacP2 (405 ms) +59: [ OK ] AutocorrTest.EacP2 (548 ms) 59: [ RUN ] AutocorrTest.EacP3 -59: [ OK ] AutocorrTest.EacP3 (3 ms) +59: [ OK ] AutocorrTest.EacP3 (20 ms) 59: [ RUN ] AutocorrTest.EacP4 -59: [ OK ] AutocorrTest.EacP4 (192 ms) -59: [----------] 10 tests from AutocorrTest (1645 ms total) +59: [ OK ] AutocorrTest.EacP4 (274 ms) +59: [----------] 10 tests from AutocorrTest (2094 ms total) 59: 59: [----------] 10 tests from ExpfitTest 59: [ RUN ] ExpfitTest.EffnEXP1 @@ -258904,22 +258954,22 @@ 59: [ RUN ] ExpfitTest.EffnEXP2 59: [ OK ] ExpfitTest.EffnEXP2 (0 ms) 59: [ RUN ] ExpfitTest.EffnEXPEXP -59: [ OK ] ExpfitTest.EffnEXPEXP (1 ms) +59: [ OK ] ExpfitTest.EffnEXPEXP (21 ms) 59: [ RUN ] ExpfitTest.EffnEXP5 -59: [ OK ] ExpfitTest.EffnEXP5 (3 ms) +59: [ OK ] ExpfitTest.EffnEXP5 (13 ms) 59: [ RUN ] ExpfitTest.EffnEXP7 -59: [ OK ] ExpfitTest.EffnEXP7 (2 ms) +59: [ OK ] ExpfitTest.EffnEXP7 (15 ms) 59: [ RUN ] ExpfitTest.EffnEXP9 -59: [ OK ] ExpfitTest.EffnEXP9 (29 ms) +59: [ OK ] ExpfitTest.EffnEXP9 (50 ms) 59: [ RUN ] ExpfitTest.EffnERF -59: [ OK ] ExpfitTest.EffnERF (1 ms) +59: [ OK ] ExpfitTest.EffnERF (2 ms) 59: [ RUN ] ExpfitTest.EffnERREST -59: [ OK ] ExpfitTest.EffnERREST (4 ms) +59: [ OK ] ExpfitTest.EffnERREST (10 ms) 59: [ RUN ] ExpfitTest.EffnVAC -59: [ OK ] ExpfitTest.EffnVAC (6 ms) +59: [ OK ] ExpfitTest.EffnVAC (24 ms) 59: [ RUN ] ExpfitTest.EffnPRES -59: [ OK ] ExpfitTest.EffnPRES (12 ms) -59: [----------] 10 tests from ExpfitTest (81 ms total) +59: [ OK ] ExpfitTest.EffnPRES (60 ms) +59: [----------] 10 tests from ExpfitTest (201 ms total) 59: 59: [----------] 1 test from ManyAutocorrelationTest 59: [ RUN ] ManyAutocorrelationTest.Empty @@ -258927,9 +258977,9 @@ 59: [----------] 1 test from ManyAutocorrelationTest (0 ms total) 59: 59: [----------] Global test environment tear-down -59: [==========] 21 tests from 3 test suites ran. (1733 ms total) +59: [==========] 21 tests from 3 test suites ran. (2314 ms total) 59: [ PASSED ] 21 tests. -59/96 Test #59: CorrelationsTest ............................. Passed 2.12 sec +59/96 Test #59: CorrelationsTest ............................. Passed 3.28 sec test 60 Start 60: AnalysisDataUnitTests @@ -258964,7 +259014,7 @@ 60: [ OK ] AnalysisDataCommonTest/0.CanAddModuleAfterStoredData (0 ms) 60: [ RUN ] AnalysisDataCommonTest/0.LimitedStorageWorks 60: [ OK ] AnalysisDataCommonTest/0.LimitedStorageWorks (0 ms) -60: [----------] 8 tests from AnalysisDataCommonTest/0 (7 ms total) +60: [----------] 8 tests from AnalysisDataCommonTest/0 (1 ms total) 60: 60: [----------] 8 tests from AnalysisDataCommonTest/1, where TypeParam = gmx::test::(anonymous namespace)::DataSetsInputData 60: [ RUN ] AnalysisDataCommonTest/1.CallsModuleCorrectly @@ -258976,14 +259026,14 @@ 60: [ RUN ] AnalysisDataCommonTest/1.CallsColumnModuleCorrectly 60: [ OK ] AnalysisDataCommonTest/1.CallsColumnModuleCorrectly (0 ms) 60: [ RUN ] AnalysisDataCommonTest/1.CallsModuleCorrectlyWithOutOfOrderFrames -60: [ OK ] AnalysisDataCommonTest/1.CallsModuleCorrectlyWithOutOfOrderFrames (0 ms) +60: [ OK ] AnalysisDataCommonTest/1.CallsModuleCorrectlyWithOutOfOrderFrames (8 ms) 60: [ RUN ] AnalysisDataCommonTest/1.FullStorageWorks 60: [ OK ] AnalysisDataCommonTest/1.FullStorageWorks (0 ms) 60: [ RUN ] AnalysisDataCommonTest/1.CanAddModuleAfterStoredData 60: [ OK ] AnalysisDataCommonTest/1.CanAddModuleAfterStoredData (0 ms) 60: [ RUN ] AnalysisDataCommonTest/1.LimitedStorageWorks 60: [ OK ] AnalysisDataCommonTest/1.LimitedStorageWorks (0 ms) -60: [----------] 8 tests from AnalysisDataCommonTest/1 (3 ms total) +60: [----------] 8 tests from AnalysisDataCommonTest/1 (10 ms total) 60: 60: [----------] 8 tests from AnalysisDataCommonTest/2, where TypeParam = gmx::test::(anonymous namespace)::MultipointInputData 60: [ RUN ] AnalysisDataCommonTest/2.CallsModuleCorrectly @@ -259002,13 +259052,13 @@ 60: [ OK ] AnalysisDataCommonTest/2.CanAddModuleAfterStoredData (0 ms) 60: [ RUN ] AnalysisDataCommonTest/2.LimitedStorageWorks 60: [ OK ] AnalysisDataCommonTest/2.LimitedStorageWorks (0 ms) -60: [----------] 8 tests from AnalysisDataCommonTest/2 (4 ms total) +60: [----------] 8 tests from AnalysisDataCommonTest/2 (2 ms total) 60: 60: [----------] 8 tests from AnalysisDataCommonTest/3, where TypeParam = gmx::test::(anonymous namespace)::MultipointDataSetsInputData 60: [ RUN ] AnalysisDataCommonTest/3.CallsModuleCorrectly 60: [ OK ] AnalysisDataCommonTest/3.CallsModuleCorrectly (0 ms) 60: [ RUN ] AnalysisDataCommonTest/3.CallsParallelModuleCorrectly -60: [ OK ] AnalysisDataCommonTest/3.CallsParallelModuleCorrectly (0 ms) +60: [ OK ] AnalysisDataCommonTest/3.CallsParallelModuleCorrectly (20 ms) 60: [ RUN ] AnalysisDataCommonTest/3.CallsMixedModulesCorrectly 60: [ OK ] AnalysisDataCommonTest/3.CallsMixedModulesCorrectly (0 ms) 60: [ RUN ] AnalysisDataCommonTest/3.CallsColumnModuleCorrectly @@ -259021,7 +259071,7 @@ 60: [ OK ] AnalysisDataCommonTest/3.CanAddModuleAfterStoredData (0 ms) 60: [ RUN ] AnalysisDataCommonTest/3.LimitedStorageWorks 60: [ OK ] AnalysisDataCommonTest/3.LimitedStorageWorks (0 ms) -60: [----------] 8 tests from AnalysisDataCommonTest/3 (4 ms total) +60: [----------] 8 tests from AnalysisDataCommonTest/3 (22 ms total) 60: 60: [----------] 4 tests from AnalysisArrayDataTest 60: [ RUN ] AnalysisArrayDataTest.CallsModuleCorrectly @@ -259032,7 +259082,7 @@ 60: [ OK ] AnalysisArrayDataTest.CanSetXAxis (0 ms) 60: [ RUN ] AnalysisArrayDataTest.CanSetXAxisBeforeRowCount 60: [ OK ] AnalysisArrayDataTest.CanSetXAxisBeforeRowCount (0 ms) -60: [----------] 4 tests from AnalysisArrayDataTest (1 ms total) +60: [----------] 4 tests from AnalysisArrayDataTest (0 ms total) 60: 60: [----------] 6 tests from AverageModuleTest 60: [ RUN ] AverageModuleTest.BasicTest @@ -259040,14 +259090,14 @@ 60: [ RUN ] AverageModuleTest.HandlesMultipointData 60: [ OK ] AverageModuleTest.HandlesMultipointData (0 ms) 60: [ RUN ] AverageModuleTest.HandlesMultipleDataSets -60: [ OK ] AverageModuleTest.HandlesMultipleDataSets (0 ms) +60: [ OK ] AverageModuleTest.HandlesMultipleDataSets (16 ms) 60: [ RUN ] AverageModuleTest.HandlesDataSetAveraging 60: [ OK ] AverageModuleTest.HandlesDataSetAveraging (0 ms) 60: [ RUN ] AverageModuleTest.CanCustomizeXAxis 60: [ OK ] AverageModuleTest.CanCustomizeXAxis (0 ms) 60: [ RUN ] AverageModuleTest.CanCustomizeNonUniformXAxis 60: [ OK ] AverageModuleTest.CanCustomizeNonUniformXAxis (0 ms) -60: [----------] 6 tests from AverageModuleTest (4 ms total) +60: [----------] 6 tests from AverageModuleTest (19 ms total) 60: 60: [----------] 2 tests from FrameAverageModuleTest 60: [ RUN ] FrameAverageModuleTest.BasicTest @@ -259077,8 +259127,8 @@ 60: [ RUN ] SimpleHistogramModuleTest.ComputesCorrectly 60: [ OK ] SimpleHistogramModuleTest.ComputesCorrectly (0 ms) 60: [ RUN ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll -60: [ OK ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll (0 ms) -60: [----------] 2 tests from SimpleHistogramModuleTest (2 ms total) +60: [ OK ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll (22 ms) +60: [----------] 2 tests from SimpleHistogramModuleTest (23 ms total) 60: 60: [----------] 3 tests from WeightedHistogramModuleTest 60: [ RUN ] WeightedHistogramModuleTest.ComputesCorrectly @@ -259086,8 +259136,8 @@ 60: [ RUN ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll 60: [ OK ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll (0 ms) 60: [ RUN ] WeightedHistogramModuleTest.HandlesMultipleDataSets -60: [ OK ] WeightedHistogramModuleTest.HandlesMultipleDataSets (1 ms) -60: [----------] 3 tests from WeightedHistogramModuleTest (3 ms total) +60: [ OK ] WeightedHistogramModuleTest.HandlesMultipleDataSets (0 ms) +60: [----------] 3 tests from WeightedHistogramModuleTest (2 ms total) 60: 60: [----------] 3 tests from BinAverageModuleTest 60: [ RUN ] BinAverageModuleTest.ComputesCorrectly @@ -259096,7 +259146,7 @@ 60: [ OK ] BinAverageModuleTest.ComputesCorrectlyWithAll (0 ms) 60: [ RUN ] BinAverageModuleTest.HandlesMultipleDataSets 60: [ OK ] BinAverageModuleTest.HandlesMultipleDataSets (0 ms) -60: [----------] 3 tests from BinAverageModuleTest (2 ms total) +60: [----------] 3 tests from BinAverageModuleTest (1 ms total) 60: 60: [----------] 4 tests from AbstractAverageHistogramTest 60: [ RUN ] AbstractAverageHistogramTest.ClonesCorrectly @@ -259104,10 +259154,10 @@ 60: [ RUN ] AbstractAverageHistogramTest.ComputesCumulativeHistogram 60: [ OK ] AbstractAverageHistogramTest.ComputesCumulativeHistogram (0 ms) 60: [ RUN ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth -60: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth (0 ms) +60: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth (1 ms) 60: [ RUN ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins 60: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins (0 ms) -60: [----------] 4 tests from AbstractAverageHistogramTest (3 ms total) +60: [----------] 4 tests from AbstractAverageHistogramTest (27 ms total) 60: 60: [----------] 3 tests from LifetimeModuleTest 60: [ RUN ] LifetimeModuleTest.BasicTest @@ -259116,12 +259166,12 @@ 60: [ OK ] LifetimeModuleTest.CumulativeTest (0 ms) 60: [ RUN ] LifetimeModuleTest.HandlesMultipleDataSets 60: [ OK ] LifetimeModuleTest.HandlesMultipleDataSets (0 ms) -60: [----------] 3 tests from LifetimeModuleTest (2 ms total) +60: [----------] 3 tests from LifetimeModuleTest (1 ms total) 60: 60: [----------] Global test environment tear-down -60: [==========] 69 tests from 14 test suites ran. (44 ms total) +60: [==========] 69 tests from 14 test suites ran. (115 ms total) 60: [ PASSED ] 69 tests. -60/96 Test #60: AnalysisDataUnitTests ........................ Passed 0.44 sec +60/96 Test #60: AnalysisDataUnitTests ........................ Passed 1.01 sec test 61 Start 61: CoordinateIOTests @@ -259142,8 +259192,8 @@ 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: -61: [ OK ] OutputSelectorDeathTest.RejectsBadSelection (6 ms) -61: [----------] 1 test from OutputSelectorDeathTest (6 ms total) +61: [ OK ] OutputSelectorDeathTest.RejectsBadSelection (2 ms) +61: [----------] 1 test from OutputSelectorDeathTest (2 ms total) 61: 61: [----------] 5 tests from TrajectoryFrameWriterTest 61: [ RUN ] TrajectoryFrameWriterTest.RejectsWrongFiletype @@ -259157,7 +259207,7 @@ 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: -61: [ OK ] TrajectoryFrameWriterTest.RejectsWrongFiletype (2 ms) +61: [ OK ] TrajectoryFrameWriterTest.RejectsWrongFiletype (14 ms) 61: [ RUN ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -259169,7 +259219,7 @@ 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: -61: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms (6 ms) +61: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms (19 ms) 61: [ RUN ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -259203,10 +259253,10 @@ 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: -61: [ OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (3 ms) +61: [ OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (16 ms) 61: [ RUN ] TrajectoryFrameWriterTest.TNGOutputWorks 61: [ OK ] TrajectoryFrameWriterTest.TNGOutputWorks (0 ms) -61: [----------] 5 tests from TrajectoryFrameWriterTest (19 ms total) +61: [----------] 5 tests from TrajectoryFrameWriterTest (51 ms total) 61: 61: [----------] 5 tests from OutputAdapterContainer 61: [ RUN ] OutputAdapterContainer.MakeEmpty @@ -259241,7 +259291,7 @@ 61: [ OK ] FlagTest.SetsImplicitStartTimeChange (0 ms) 61: [ RUN ] FlagTest.SetsImplicitTimeStepChange 61: [ OK ] FlagTest.SetsImplicitTimeStepChange (0 ms) -61: [----------] 5 tests from FlagTest (1 ms total) +61: [----------] 5 tests from FlagTest (0 ms total) 61: 61: [----------] 5 tests from SetAtomsTest 61: [ RUN ] SetAtomsTest.RemovesExistingAtoms @@ -259255,7 +259305,7 @@ 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: -61: [ OK ] SetAtomsTest.RemovesExistingAtoms (2 ms) +61: [ OK ] SetAtomsTest.RemovesExistingAtoms (18 ms) 61: [ RUN ] SetAtomsTest.AddsNewAtoms 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -259279,7 +259329,7 @@ 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: -61: [ OK ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable (1 ms) +61: [ OK ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable (18 ms) 61: [ RUN ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -259303,8 +259353,8 @@ 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: -61: [ OK ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible (1 ms) -61: [----------] 5 tests from SetAtomsTest (17 ms total) +61: [ OK ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible (22 ms) +61: [----------] 5 tests from SetAtomsTest (62 ms total) 61: 61: [----------] 2 tests from SetBothTimeTest 61: [ RUN ] SetBothTimeTest.StartTimeZeroWorks @@ -259337,7 +259387,7 @@ 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: -61: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/0 (5 ms) +61: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/0 (18 ms) 61: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/1 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -259361,7 +259411,7 @@ 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: -61: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 (2 ms) +61: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 (1 ms) 61: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -259373,7 +259423,7 @@ 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: -61: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3 (1 ms) +61: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3 (22 ms) 61: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -259385,7 +259435,7 @@ 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: -61: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 (1 ms) +61: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 (18 ms) 61: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -259398,7 +259448,7 @@ 61: using another file format for your input. 61: 61: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 (1 ms) -61: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (17 ms total) +61: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (63 ms total) 61: 61: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles 61: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/0 @@ -259424,7 +259474,7 @@ 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: -61: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/1 (1 ms) +61: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/1 (18 ms) 61: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/2 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -259436,8 +259486,8 @@ 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: -61: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/2 (1 ms) -61: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (6 ms total) +61: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/2 (14 ms) +61: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (34 ms total) 61: 61: [----------] 3 tests from ModuleUnSupported/SetAtomsUnSupportedFiles 61: [ RUN ] ModuleUnSupported/SetAtomsUnSupportedFiles.Works/0 @@ -259470,7 +259520,7 @@ 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: -61: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/0 (4 ms) +61: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/0 (16 ms) 61: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/1 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -259492,7 +259542,7 @@ 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: -61: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/1 (4 ms) +61: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/1 (16 ms) 61: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/2 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -259514,7 +259564,7 @@ 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: -61: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/2 (4 ms) +61: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/2 (20 ms) 61: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/3 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -259536,8 +259586,8 @@ 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: -61: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/3 (4 ms) -61: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (18 ms total) +61: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/3 (16 ms) +61: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (69 ms total) 61: 61: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles 61: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/0 @@ -259551,7 +259601,7 @@ 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: -61: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/0 (1 ms) +61: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/0 (14 ms) 61: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/1 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -259575,8 +259625,8 @@ 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: -61: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/2 (1 ms) -61: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles (6 ms total) +61: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/2 (13 ms) +61: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles (29 ms total) 61: 61: [----------] 3 tests from ModuleUnSupported/SetVelocityUnSupportedFiles 61: [ RUN ] ModuleUnSupported/SetVelocityUnSupportedFiles.Works/0 @@ -259611,8 +259661,8 @@ 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: -61: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/1 (1 ms) -61: [----------] 2 tests from ModuleSupported/SetForceSupportedFiles (4 ms total) +61: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/1 (18 ms) +61: [----------] 2 tests from ModuleSupported/SetForceSupportedFiles (20 ms total) 61: 61: [----------] 4 tests from ModuleUnSupported/SetForceUnSupportedFiles 61: [ RUN ] ModuleUnSupported/SetForceUnSupportedFiles.Works/0 @@ -259637,7 +259687,7 @@ 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: -61: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/0 (2 ms) +61: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/0 (1 ms) 61: [ RUN ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -259649,7 +259699,7 @@ 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: -61: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 (1 ms) +61: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 (2 ms) 61: [----------] 2 tests from ModuleSupported/SetPrecisionSupportedFiles (4 ms total) 61: 61: [----------] 4 tests from ModuleUnSupported/SetPrecisionUnSupportedFiles @@ -259711,13 +259761,13 @@ 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: -61: [ OK ] ModuleSupported/NoOptionalOutput.Works/3 (1 ms) -61: [----------] 4 tests from ModuleSupported/NoOptionalOutput (8 ms total) +61: [ OK ] ModuleSupported/NoOptionalOutput.Works/3 (22 ms) +61: [----------] 4 tests from ModuleSupported/NoOptionalOutput (27 ms total) 61: 61: [----------] Global test environment tear-down -61: [==========] 67 tests from 20 test suites ran. (120 ms total) +61: [==========] 67 tests from 20 test suites ran. (369 ms total) 61: [ PASSED ] 67 tests. -61/96 Test #61: CoordinateIOTests ............................ Passed 0.52 sec +61/96 Test #61: CoordinateIOTests ............................ Passed 1.28 sec test 62 Start 62: TrajectoryAnalysisUnitTests @@ -259739,7 +259789,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] AngleModuleTest.ComputesSimpleAngles (9 ms) +62: [ OK ] AngleModuleTest.ComputesSimpleAngles (11 ms) 62: [ RUN ] AngleModuleTest.ComputesDihedrals 62: Analyzed topology coordinates 62: @@ -259752,7 +259802,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] AngleModuleTest.ComputesDihedrals (2 ms) +62: [ OK ] AngleModuleTest.ComputesDihedrals (14 ms) 62: [ RUN ] AngleModuleTest.ComputesVectorPairAngles 62: Analyzed topology coordinates 62: @@ -259765,7 +259815,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] AngleModuleTest.ComputesVectorPairAngles (9 ms) +62: [ OK ] AngleModuleTest.ComputesVectorPairAngles (10 ms) 62: [ RUN ] AngleModuleTest.ComputesVectorPlanePairAngles 62: Analyzed topology coordinates 62: @@ -259778,7 +259828,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] AngleModuleTest.ComputesVectorPlanePairAngles (2 ms) +62: [ OK ] AngleModuleTest.ComputesVectorPlanePairAngles (1 ms) 62: [ RUN ] AngleModuleTest.ComputesPlaneZAxisAngles 62: Analyzed topology coordinates 62: @@ -259791,7 +259841,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] AngleModuleTest.ComputesPlaneZAxisAngles (2 ms) +62: [ OK ] AngleModuleTest.ComputesPlaneZAxisAngles (10 ms) 62: [ RUN ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles 62: Analyzed topology coordinates 62: @@ -259819,7 +259869,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] AngleModuleTest.ComputesVectorTimeZeroAngles (9 ms) +62: [ OK ] AngleModuleTest.ComputesVectorTimeZeroAngles (15 ms) 62: [ RUN ] AngleModuleTest.ComputesMultipleAngles 62: Analyzed topology coordinates 62: @@ -259832,7 +259882,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] AngleModuleTest.ComputesMultipleAngles (2 ms) +62: [ OK ] AngleModuleTest.ComputesMultipleAngles (15 ms) 62: [ RUN ] AngleModuleTest.HandlesDynamicSelections 62: Analyzed topology coordinates 62: @@ -259845,7 +259895,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] AngleModuleTest.HandlesDynamicSelections (2 ms) +62: [ OK ] AngleModuleTest.HandlesDynamicSelections (15 ms) 62: [ RUN ] AngleModuleTest.HandlesOneVsMultipleVectorAngles 62: Analyzed topology coordinates 62: @@ -259858,7 +259908,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorAngles (2 ms) +62: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorAngles (15 ms) 62: [ RUN ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles 62: Analyzed topology coordinates 62: @@ -259871,8 +259921,8 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (2 ms) -62: [----------] 11 tests from AngleModuleTest (48 ms total) +62: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (19 ms) +62: [----------] 11 tests from AngleModuleTest (133 ms total) 62: 62: [----------] 5 tests from ClustsizeTest 62: [ RUN ] ClustsizeTest.NoMolDefaultCutoff @@ -259892,7 +259942,7 @@ 62: Total number of atoms in clusters = 24 62: cmid: 1, cmax: 6, max_size: 6 62: 16% 33% 50% 66% 83%100%cmid: 6, cmax: 18, max_size: 6 -62: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolShortCutoff (3 ms) +62: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolShortCutoff (15 ms) 62: [ RUN ] ClustsizeTest.MolDefaultCutoff 62: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -259901,7 +259951,7 @@ 62: Total number of atoms in clusters = 8 62: cmid: 2, cmax: 4, max_size: 2 62: 50%100%cmid: 2, cmax: 6, max_size: 2 -62: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (4 ms) +62: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (16 ms) 62: [ RUN ] ClustsizeTest.MolShortCutoff 62: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -259910,7 +259960,7 @@ 62: Total number of atoms in clusters = 8 62: cmid: 1, cmax: 6, max_size: 2 62: 50%100%cmid: 2, cmax: 6, max_size: 2 -62: 50%100%[ OK ] ClustsizeTest.MolShortCutoff (3 ms) +62: 50%100%[ OK ] ClustsizeTest.MolShortCutoff (29 ms) 62: [ RUN ] ClustsizeTest.MolCSize 62: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -259919,8 +259969,8 @@ 62: Total number of atoms in clusters = 8 62: cmid: 2, cmax: 4, max_size: 2 62: 50%100%cmid: 2, cmax: 6, max_size: 2 -62: 50%100%[ OK ] ClustsizeTest.MolCSize (3 ms) -62: [----------] 5 tests from ClustsizeTest (19 ms total) +62: 50%100%[ OK ] ClustsizeTest.MolCSize (15 ms) +62: [----------] 5 tests from ClustsizeTest (79 ms total) 62: 62: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest 62: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp @@ -259939,7 +259989,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory (2 ms) +62: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory (14 ms) 62: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset 62: Reading frames from gro file 'Test system', 8 atoms. 62: Reading frame 0 time 0.000 @@ -259954,8 +260004,8 @@ 62: 62: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset (2 ms) 62: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory -62: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory (0 ms) -62: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (6 ms total) +62: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory (12 ms) +62: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (31 ms total) 62: 62: [----------] 4 tests from ConvertTrjModuleTest 62: [ RUN ] ConvertTrjModuleTest.WritesNormalOutput @@ -259963,20 +260013,20 @@ 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 62: Reading frame 0 time 0.000 Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 -62: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (10 ms) +62: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (53 ms) 62: [ RUN ] ConvertTrjModuleTest.WritesAtomSubset 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 62: Reading frame 0 time 0.000 Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 -62: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (10 ms) +62: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (52 ms) 62: [ RUN ] ConvertTrjModuleTest.WorksWithAtomAdding 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 24 atoms 62: Reading frame 1 time 0.000 Last frame 1 time 0.000 62: Analyzed 2 frames, last time 0.000 -62: [ OK ] ConvertTrjModuleTest.WorksWithAtomAdding (2 ms) +62: [ OK ] ConvertTrjModuleTest.WorksWithAtomAdding (14 ms) 62: [ RUN ] ConvertTrjModuleTest.WorksWithAtomsAndSelection 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -259984,7 +260034,7 @@ 62: Reading frame 1 time 0.000 Last frame 1 time 0.000 62: Analyzed 2 frames, last time 0.000 62: [ OK ] ConvertTrjModuleTest.WorksWithAtomsAndSelection (2 ms) -62: [----------] 4 tests from ConvertTrjModuleTest (26 ms total) +62: [----------] 4 tests from ConvertTrjModuleTest (123 ms total) 62: 62: [----------] 6 tests from DistanceModuleTest 62: [ RUN ] DistanceModuleTest.ComputesDistances @@ -260003,7 +260053,7 @@ 62: Number of samples: 5 62: Average distance: 1.43246 nm 62: Standard deviation: 0.96700 nm -62: [ OK ] DistanceModuleTest.ComputesDistances (2 ms) +62: [ OK ] DistanceModuleTest.ComputesDistances (23 ms) 62: [ RUN ] DistanceModuleTest.ComputesMultipleDistances 62: Analyzed topology coordinates 62: @@ -260024,7 +260074,7 @@ 62: Number of samples: 4 62: Average distance: 1.81066 nm 62: Standard deviation: 0.79289 nm -62: [ OK ] DistanceModuleTest.ComputesMultipleDistances (3 ms) +62: [ OK ] DistanceModuleTest.ComputesMultipleDistances (37 ms) 62: [ RUN ] DistanceModuleTest.HandlesDynamicSelections 62: Analyzed topology coordinates 62: @@ -260041,7 +260091,7 @@ 62: Number of samples: 3 62: Average distance: 1.72076 nm 62: Standard deviation: 1.24839 nm -62: [ OK ] DistanceModuleTest.HandlesDynamicSelections (3 ms) +62: [ OK ] DistanceModuleTest.HandlesDynamicSelections (20 ms) 62: [ RUN ] DistanceModuleTest.HandlesSelectionFromGroup 62: Analyzed topology coordinates 62: @@ -260058,7 +260108,7 @@ 62: Number of samples: 2 62: Average distance: 1.00000 nm 62: Standard deviation: 0.00000 nm -62: [ OK ] DistanceModuleTest.HandlesSelectionFromGroup (7 ms) +62: [ OK ] DistanceModuleTest.HandlesSelectionFromGroup (39 ms) 62: [ RUN ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices 62: Analyzed topology coordinates 62: @@ -260075,7 +260125,7 @@ 62: Number of samples: 2 62: Average distance: 1.00000 nm 62: Standard deviation: 0.00000 nm -62: [ OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (7 ms) +62: [ OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (40 ms) 62: [ RUN ] DistanceModuleTest.HandlesSelectionFromLargeGroup 62: Analyzed topology coordinates 62: @@ -260092,8 +260142,8 @@ 62: Number of samples: 10 62: Average distance: 1.82913 nm 62: Standard deviation: 0.78478 nm -62: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (7 ms) -62: [----------] 6 tests from DistanceModuleTest (35 ms total) +62: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (57 ms) +62: [----------] 6 tests from DistanceModuleTest (221 ms total) 62: 62: [----------] 2 tests from ExtractClusterModuleTest 62: [ RUN ] ExtractClusterModuleTest.WorksWithAllAtoms @@ -260101,13 +260151,13 @@ 62: Reading frame 0 time 0.000 Reading frame 1 time 0.002 Reading frame 2 time 0.004 Reading frame 3 time 0.006 Reading frame 4 time 0.008 Reading frame 5 time 0.010 Reading frame 6 time 0.012 Reading frame 7 time 0.014 Reading frame 8 time 0.016 Reading frame 9 time 0.018 Reading frame 10 time 0.020 Reading frame 11 time 0.022 Reading frame 12 time 0.024 Reading frame 13 time 0.026 Reading frame 14 time 0.028 Reading frame 15 time 0.030 Reading frame 16 time 0.032 Reading frame 17 time 0.034 Reading frame 18 time 0.036 Reading frame 19 time 0.038 Reading frame 20 time 0.040 62: Analyzed 26 frames, last time 0.050 62: There are 8 clusters containing 26 structures, highest framenr is 25 -62: [ OK ] ExtractClusterModuleTest.WorksWithAllAtoms (3 ms) +62: [ OK ] ExtractClusterModuleTest.WorksWithAllAtoms (20 ms) 62: [ RUN ] ExtractClusterModuleTest.WorksWithAtomSubset 62: Reading frame 0 time 0.000 Reading frame 1 time 0.002 Reading frame 2 time 0.004 Reading frame 3 time 0.006 Reading frame 4 time 0.008 Reading frame 5 time 0.010 Reading frame 6 time 0.012 Reading frame 7 time 0.014 Reading frame 8 time 0.016 Reading frame 9 time 0.018 Reading frame 10 time 0.020 Reading frame 11 time 0.022 Reading frame 12 time 0.024 Reading frame 13 time 0.026 Reading frame 14 time 0.028 Reading frame 15 time 0.030 Reading frame 16 time 0.032 Reading frame 17 time 0.034 Reading frame 18 time 0.036 Reading frame 19 time 0.038 Reading frame 20 time 0.040 62: Analyzed 26 frames, last time 0.050 62: There are 8 clusters containing 26 structures, highest framenr is 25 -62: [ OK ] ExtractClusterModuleTest.WorksWithAtomSubset (3 ms) -62: [----------] 2 tests from ExtractClusterModuleTest (7 ms total) +62: [ OK ] ExtractClusterModuleTest.WorksWithAtomSubset (19 ms) +62: [----------] 2 tests from ExtractClusterModuleTest (39 ms total) 62: 62: [----------] 2 tests from FreeVolumeModuleTest 62: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolume @@ -260176,7 +260226,7 @@ 62: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 62: Molecular van der Waals volume assuming homogeneity: 0.1256 +/- 0.0000 nm^3 62: Fractional free volume 0.194 +/- 0.000 -62: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (90 ms) +62: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (514 ms) 62: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolumeSelection 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) @@ -260233,8 +260283,8 @@ 62: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 62: Molecular van der Waals volume assuming homogeneity: 0.1247 +/- 0.0000 nm^3 62: Fractional free volume 0.200 +/- 0.000 -62: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (90 ms) -62: [----------] 2 tests from FreeVolumeModuleTest (182 ms total) +62: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (379 ms) +62: [----------] 2 tests from FreeVolumeModuleTest (894 ms total) 62: 62: [----------] 13 tests from MsdModuleTest 62: [ RUN ] MsdModuleTest.threeDimensionalDiffusion @@ -260250,7 +260300,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] MsdModuleTest.threeDimensionalDiffusion (3 ms) +62: [ OK ] MsdModuleTest.threeDimensionalDiffusion (12 ms) 62: [ RUN ] MsdModuleTest.twoDimensionalDiffusion 62: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 62: Analyzed 10 frames, last time 9.000 @@ -260264,7 +260314,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] MsdModuleTest.twoDimensionalDiffusion (3 ms) +62: [ OK ] MsdModuleTest.twoDimensionalDiffusion (26 ms) 62: [ RUN ] MsdModuleTest.oneDimensionalDiffusion 62: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 62: Analyzed 10 frames, last time 9.000 @@ -260278,7 +260328,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] MsdModuleTest.oneDimensionalDiffusion (2 ms) +62: [ OK ] MsdModuleTest.oneDimensionalDiffusion (22 ms) 62: [ RUN ] MsdModuleTest.oneDimensionalDiffusionWithMaxTau 62: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 62: Analyzed 10 frames, last time 9.000 @@ -260292,7 +260342,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] MsdModuleTest.oneDimensionalDiffusionWithMaxTau (2 ms) +62: [ OK ] MsdModuleTest.oneDimensionalDiffusionWithMaxTau (3 ms) 62: [ RUN ] MsdModuleTest.multipleGroupsWork 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_multipleGroupsWork.mdp]: @@ -260332,7 +260382,7 @@ 62: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 62: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 62: Analyzed 21 frames, last time 40.000 -62: Setting the LD random seed to -143133697 +62: Setting the LD random seed to -134297601 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: @@ -260361,7 +260411,7 @@ 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MsdModuleTest.multipleGroupsWork (29 ms) +62: [ OK ] MsdModuleTest.multipleGroupsWork (97 ms) 62: [ RUN ] MsdModuleTest.subPicosecondTrajectoryWorks 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_subPicosecondTrajectoryWorks.mdp]: @@ -260401,7 +260451,7 @@ 62: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 62: Reading frame 2 time 0.200 Reading frame 3 time 0.300 Reading frame 4 time 0.400 Reading frame 5 time 0.500 Reading frame 6 time 0.600 Reading frame 7 time 0.700 Reading frame 8 time 0.800 Reading frame 9 time 0.900 Reading frame 10 time 1.000 Reading frame 11 time 1.100 Reading frame 12 time 1.200 Reading frame 13 time 1.300 Reading frame 14 time 1.400 Reading frame 15 time 1.500 Reading frame 16 time 1.600 Reading frame 17 time 1.700 Reading frame 18 time 1.800 Reading frame 19 time 1.900 Reading frame 20 time 2.000 Last frame 20 time 2.000 62: Analyzed 21 frames, last time 2.000 -62: Setting the LD random seed to -268460500 +62: Setting the LD random seed to -145232457 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: @@ -260430,7 +260480,7 @@ 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MsdModuleTest.subPicosecondTrajectoryWorks (28 ms) +62: [ OK ] MsdModuleTest.subPicosecondTrajectoryWorks (155 ms) 62: [ RUN ] MsdModuleTest.trestartLessThanDt 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.mdp]: @@ -260466,7 +260516,7 @@ 62: There were 5 NOTEs 62: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -62: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to -149914243 +62: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to -409055302 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: @@ -260495,7 +260545,7 @@ 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MsdModuleTest.trestartLessThanDt (22 ms) +62: [ OK ] MsdModuleTest.trestartLessThanDt (140 ms) 62: [ RUN ] MsdModuleTest.trestartGreaterThanDt 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.mdp]: @@ -260533,7 +260583,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 62: Analyzed 21 frames, last time 40.000 -62: Setting the LD random seed to -1158414481 +62: Setting the LD random seed to -33820673 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: @@ -260562,7 +260612,7 @@ 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MsdModuleTest.trestartGreaterThanDt (28 ms) +62: [ OK ] MsdModuleTest.trestartGreaterThanDt (122 ms) 62: [ RUN ] MsdModuleTest.trestartGreaterThanDtAndNotAMultipleOfDt 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.mdp]: @@ -260598,7 +260648,7 @@ 62: There were 5 NOTEs 62: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -62: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to -881084749 +62: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to -104865797 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: @@ -260627,7 +260677,7 @@ 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MsdModuleTest.trestartGreaterThanDtAndNotAMultipleOfDt (23 ms) +62: [ OK ] MsdModuleTest.trestartGreaterThanDtAndNotAMultipleOfDt (121 ms) 62: [ RUN ] MsdModuleTest.molTest 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.mdp]: @@ -260665,7 +260715,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 62: Analyzed 21 frames, last time 40.000 -62: Setting the LD random seed to -2147779 +62: Setting the LD random seed to -269490305 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: @@ -260694,7 +260744,7 @@ 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MsdModuleTest.molTest (28 ms) +62: [ OK ] MsdModuleTest.molTest (134 ms) 62: [ RUN ] MsdModuleTest.beginFit 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_beginFit.mdp]: @@ -260734,7 +260784,7 @@ 62: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 62: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 62: Analyzed 21 frames, last time 40.000 -62: Setting the LD random seed to -1073874146 +62: Setting the LD random seed to -11600946 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: @@ -260763,7 +260813,7 @@ 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MsdModuleTest.beginFit (28 ms) +62: [ OK ] MsdModuleTest.beginFit (121 ms) 62: [ RUN ] MsdModuleTest.endFit 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_endFit.mdp]: @@ -260803,7 +260853,7 @@ 62: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 62: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 62: Analyzed 21 frames, last time 40.000 -62: Setting the LD random seed to -138551233 +62: Setting the LD random seed to -704946295 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: @@ -260832,7 +260882,7 @@ 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MsdModuleTest.endFit (28 ms) +62: [ OK ] MsdModuleTest.endFit (130 ms) 62: [ RUN ] MsdModuleTest.notEnoughPointsForFitErrorEstimate 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_notEnoughPointsForFitErrorEstimate.mdp]: @@ -260875,7 +260925,7 @@ 62: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 62: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 62: Analyzed 21 frames, last time 40.000 -62: Setting the LD random seed to -738199634 +62: Setting the LD random seed to -1630568586 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: @@ -260904,8 +260954,8 @@ 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (29 ms) -62: [----------] 13 tests from MsdModuleTest (265 ms total) +62: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (134 ms) +62: [----------] 13 tests from MsdModuleTest (1232 ms total) 62: 62: [----------] 9 tests from PairDistanceModuleTest 62: [ RUN ] PairDistanceModuleTest.ComputesAllDistances @@ -260920,7 +260970,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] PairDistanceModuleTest.ComputesAllDistances (2 ms) +62: [ OK ] PairDistanceModuleTest.ComputesAllDistances (11 ms) 62: [ RUN ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff 62: Analyzed topology coordinates 62: @@ -260933,7 +260983,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff (3 ms) +62: [ OK ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff (11 ms) 62: [ RUN ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff 62: Analyzed topology coordinates 62: @@ -260946,7 +260996,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff (2 ms) +62: [ OK ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff (11 ms) 62: [ RUN ] PairDistanceModuleTest.ComputesMaxDistance 62: Analyzed topology coordinates 62: @@ -260959,7 +261009,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] PairDistanceModuleTest.ComputesMaxDistance (2 ms) +62: [ OK ] PairDistanceModuleTest.ComputesMaxDistance (10 ms) 62: [ RUN ] PairDistanceModuleTest.ComputesMaxDistanceWithCutoff 62: Analyzed topology coordinates 62: @@ -260972,7 +261022,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] PairDistanceModuleTest.ComputesMaxDistanceWithCutoff (2 ms) +62: [ OK ] PairDistanceModuleTest.ComputesMaxDistanceWithCutoff (11 ms) 62: [ RUN ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff 62: Analyzed topology coordinates 62: @@ -260985,7 +261035,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff (2 ms) +62: [ OK ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff (11 ms) 62: [ RUN ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff 62: Analyzed topology coordinates 62: @@ -261011,7 +261061,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten (2 ms) +62: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten (11 ms) 62: [ RUN ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup 62: Analyzed topology coordinates 62: @@ -261024,8 +261074,8 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup (2 ms) -62: [----------] 9 tests from PairDistanceModuleTest (24 ms total) +62: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup (11 ms) +62: [----------] 9 tests from PairDistanceModuleTest (94 ms total) 62: 62: [----------] 5 tests from RdfModuleTest 62: [ RUN ] RdfModuleTest.BasicTest @@ -261040,12 +261090,12 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] RdfModuleTest.BasicTest (20 ms) +62: [ OK ] RdfModuleTest.BasicTest (60 ms) 62: [ RUN ] RdfModuleTest.SelectionsSolelyFromIndexFileWork 62: Reading frames from gro file '216H2O,WATJP01,SPC216,SPC-MODEL,300K,BOX(M)=1.86206NM,WFVG,MAR. 1984', 648 atoms. 62: Reading frame 0 time 0.000 Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 -62: [ OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (18 ms) +62: [ OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (58 ms) 62: [ RUN ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork 62: Analyzed topology coordinates 62: @@ -261058,7 +261108,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (20 ms) +62: [ OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (61 ms) 62: [ RUN ] RdfModuleTest.CalculatesSurf 62: Analyzed topology coordinates 62: @@ -261071,7 +261121,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] RdfModuleTest.CalculatesSurf (9 ms) +62: [ OK ] RdfModuleTest.CalculatesSurf (33 ms) 62: [ RUN ] RdfModuleTest.CalculatesXY 62: Analyzed topology coordinates 62: @@ -261084,8 +261134,8 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] RdfModuleTest.CalculatesXY (25 ms) -62: [----------] 5 tests from RdfModuleTest (96 ms total) +62: [ OK ] RdfModuleTest.CalculatesXY (84 ms) +62: [----------] 5 tests from RdfModuleTest (299 ms total) 62: 62: [----------] 5 tests from SasaModuleTest 62: [ RUN ] SasaModuleTest.BasicTest @@ -261131,7 +261181,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Analyzed topology coordinates -62: [ OK ] SasaModuleTest.BasicTest (12 ms) +62: [ OK ] SasaModuleTest.BasicTest (45 ms) 62: [ RUN ] SasaModuleTest.HandlesSelectedResidues 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -261175,7 +261225,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Analyzed topology coordinates -62: [ OK ] SasaModuleTest.HandlesSelectedResidues (7 ms) +62: [ OK ] SasaModuleTest.HandlesSelectedResidues (23 ms) 62: [ RUN ] SasaModuleTest.WritesConnollySurfaceWithSolute 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -261219,7 +261269,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Analyzed topology coordinates -62: [ OK ] SasaModuleTest.WritesConnollySurfaceWithSolute (4 ms) +62: [ OK ] SasaModuleTest.WritesConnollySurfaceWithSolute (22 ms) 62: [ RUN ] SasaModuleTest.HandlesDynamicOutputGroup 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -261263,7 +261313,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Analyzed topology coordinates -62: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (8 ms) +62: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (34 ms) 62: [ RUN ] SasaModuleTest.HandlesDynamicCalculationGroup 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -261307,8 +261357,8 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Analyzed topology coordinates -62: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (7 ms) -62: [----------] 5 tests from SasaModuleTest (42 ms total) +62: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (20 ms) +62: [----------] 5 tests from SasaModuleTest (147 ms total) 62: 62: [----------] 8 tests from SelectModuleTest 62: [ RUN ] SelectModuleTest.BasicTest @@ -261325,7 +261375,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] SelectModuleTest.BasicTest (4 ms) +62: [ OK ] SelectModuleTest.BasicTest (12 ms) 62: [ RUN ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput 62: Reading frames from gro file 'Test system', 15 atoms. 62: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -261340,7 +261390,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput (3 ms) +62: [ OK ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput (11 ms) 62: [ RUN ] SelectModuleTest.HandlesPDBOutputWithPDBInput 62: Reading frames from gro file 'Test system', 15 atoms. 62: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -261355,7 +261405,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] SelectModuleTest.HandlesPDBOutputWithPDBInput (3 ms) +62: [ OK ] SelectModuleTest.HandlesPDBOutputWithPDBInput (11 ms) 62: [ RUN ] SelectModuleTest.HandlesMaxPDBOutput 62: Reading frames from gro file 'Test system', 15 atoms. 62: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -261370,7 +261420,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] SelectModuleTest.HandlesMaxPDBOutput (3 ms) +62: [ OK ] SelectModuleTest.HandlesMaxPDBOutput (11 ms) 62: [ RUN ] SelectModuleTest.HandlesSelectedPDBOutput 62: Reading frames from gro file 'Test system', 15 atoms. 62: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -261385,7 +261435,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] SelectModuleTest.HandlesSelectedPDBOutput (3 ms) +62: [ OK ] SelectModuleTest.HandlesSelectedPDBOutput (11 ms) 62: [ RUN ] SelectModuleTest.NormalizesSizes 62: Analyzed topology coordinates 62: @@ -261411,7 +261461,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] SelectModuleTest.WritesResidueNumbers (1 ms) +62: [ OK ] SelectModuleTest.WritesResidueNumbers (10 ms) 62: [ RUN ] SelectModuleTest.WritesResidueIndices 62: Analyzed topology coordinates 62: @@ -261424,16 +261474,16 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] SelectModuleTest.WritesResidueIndices (1 ms) -62: [----------] 8 tests from SelectModuleTest (24 ms total) +62: [ OK ] SelectModuleTest.WritesResidueIndices (2 ms) +62: [----------] 8 tests from SelectModuleTest (74 ms total) 62: 62: [----------] 10 tests from SurfaceAreaTest 62: [ RUN ] SurfaceAreaTest.ComputesSinglePoint 62: [ OK ] SurfaceAreaTest.ComputesSinglePoint (0 ms) 62: [ RUN ] SurfaceAreaTest.ComputesTwoPoints -62: [ OK ] SurfaceAreaTest.ComputesTwoPoints (0 ms) +62: [ OK ] SurfaceAreaTest.ComputesTwoPoints (8 ms) 62: [ RUN ] SurfaceAreaTest.ComputesTwoPointsOfUnequalRadius -62: [ OK ] SurfaceAreaTest.ComputesTwoPointsOfUnequalRadius (0 ms) +62: [ OK ] SurfaceAreaTest.ComputesTwoPointsOfUnequalRadius (1 ms) 62: [ RUN ] SurfaceAreaTest.SurfacePoints12 62: [ OK ] SurfaceAreaTest.SurfacePoints12 (0 ms) 62: [ RUN ] SurfaceAreaTest.SurfacePoints32 @@ -261441,14 +261491,14 @@ 62: [ RUN ] SurfaceAreaTest.SurfacePoints42 62: [ OK ] SurfaceAreaTest.SurfacePoints42 (0 ms) 62: [ RUN ] SurfaceAreaTest.SurfacePoints122 -62: [ OK ] SurfaceAreaTest.SurfacePoints122 (1 ms) +62: [ OK ] SurfaceAreaTest.SurfacePoints122 (9 ms) 62: [ RUN ] SurfaceAreaTest.Computes100Points 62: [ OK ] SurfaceAreaTest.Computes100Points (0 ms) 62: [ RUN ] SurfaceAreaTest.Computes100PointsWithRectangularPBC 62: [ OK ] SurfaceAreaTest.Computes100PointsWithRectangularPBC (2 ms) 62: [ RUN ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC -62: [ OK ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC (3 ms) -62: [----------] 10 tests from SurfaceAreaTest (10 ms total) +62: [ OK ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC (11 ms) +62: [----------] 10 tests from SurfaceAreaTest (35 ms total) 62: 62: [----------] 4 tests from TopologyInformation 62: [ RUN ] TopologyInformation.CantWorkWithoutReadingAFile @@ -261464,7 +261514,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] TopologyInformation.WorksWithGroFile (1 ms) +62: [ OK ] TopologyInformation.WorksWithGroFile (10 ms) 62: [ RUN ] TopologyInformation.WorksWithPdbFile 62: 62: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -261476,7 +261526,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] TopologyInformation.WorksWithPdbFile (1 ms) +62: [ OK ] TopologyInformation.WorksWithPdbFile (2 ms) 62: [ RUN ] TopologyInformation.WorksWithTprFromPdbFile 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.mdp]: @@ -261510,7 +261560,7 @@ 62: There were 4 NOTEs 62: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -62: Setting the LD random seed to 1306377834 +62: Setting the LD random seed to -1077993241 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -261524,8 +261574,8 @@ 62: Analysing Protein... 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (367 ms) -62: [----------] 4 tests from TopologyInformation (371 ms total) +62: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (1995 ms) +62: [----------] 4 tests from TopologyInformation (2008 ms total) 62: 62: [----------] 4 tests from TrajectoryModuleTest 62: [ RUN ] TrajectoryModuleTest.BasicTest @@ -261557,7 +261607,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] TrajectoryModuleTest.PlotsXOnly (3 ms) +62: [ OK ] TrajectoryModuleTest.PlotsXOnly (11 ms) 62: [ RUN ] TrajectoryModuleTest.HandlesNoVelocities 62: Reading frames from gro file 'Test system', 15 atoms. 62: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -261572,7 +261622,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] TrajectoryModuleTest.HandlesNoVelocities (3 ms) +62: [ OK ] TrajectoryModuleTest.HandlesNoVelocities (2 ms) 62: [ RUN ] TrajectoryModuleTest.HandlesNoForces 62: Reading frames from gro file 'Test system', 15 atoms. 62: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -261587,8 +261637,8 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] TrajectoryModuleTest.HandlesNoForces (3 ms) -62: [----------] 4 tests from TrajectoryModuleTest (13 ms total) +62: [ OK ] TrajectoryModuleTest.HandlesNoForces (1 ms) +62: [----------] 4 tests from TrajectoryModuleTest (19 ms total) 62: 62: [----------] 5 tests from UnionFinderTest 62: [ RUN ] UnionFinderTest.WorksEmpty @@ -261641,7 +261691,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/0 (23 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/0 (62 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/1 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261674,7 +261724,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/1 (24 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/1 (56 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/2 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261707,7 +261757,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/2 (24 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/2 (56 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/3 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261740,7 +261790,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/3 (24 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/3 (59 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/4 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261773,7 +261823,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/4 (24 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/4 (50 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/5 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261806,7 +261856,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/5 (24 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/5 (49 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/6 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261839,7 +261889,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/6 (24 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/6 (49 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/7 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261872,7 +261922,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/7 (24 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/7 (46 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/8 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261905,7 +261955,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/8 (24 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/8 (51 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/9 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261938,7 +261988,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/9 (23 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/9 (72 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/10 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261971,7 +262021,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/10 (23 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/10 (88 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/11 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262004,7 +262054,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/11 (23 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/11 (84 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/12 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262037,7 +262087,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/12 (23 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/12 (92 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/13 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262070,7 +262120,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/13 (22 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/13 (74 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/14 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262103,7 +262153,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/14 (25 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/14 (83 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/15 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262136,7 +262186,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/15 (24 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/15 (83 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/16 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262169,7 +262219,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/16 (24 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/16 (83 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/17 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262202,7 +262252,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/17 (24 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/17 (70 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/18 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262235,7 +262285,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/18 (24 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/18 (29 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/19 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262268,7 +262318,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/19 (24 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/19 (32 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/20 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262301,7 +262351,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/20 (23 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/20 (28 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/21 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262334,7 +262384,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/21 (22 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/21 (30 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/22 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262367,7 +262417,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/22 (23 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/22 (26 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/23 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262400,7 +262450,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/23 (22 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/23 (26 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/24 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262433,7 +262483,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/24 (23 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/24 (27 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/25 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262466,7 +262516,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/25 (22 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/25 (37 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/26 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262499,7 +262549,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/26 (23 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/26 (33 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/27 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262532,7 +262582,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/27 (22 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/27 (26 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/28 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262565,7 +262615,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/28 (22 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/28 (25 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/29 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262598,7 +262648,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/29 (23 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/29 (26 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/30 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262631,7 +262681,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/30 (22 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/30 (25 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/31 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262664,7 +262714,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/31 (22 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/31 (26 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/32 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262697,7 +262747,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/32 (22 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/32 (30 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/33 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262730,7 +262780,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/33 (22 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/33 (27 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/34 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262763,7 +262813,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/34 (23 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/34 (27 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/35 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262796,7 +262846,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/35 (23 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/35 (27 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/36 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262829,7 +262879,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/36 (23 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/36 (28 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/37 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262862,7 +262912,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/37 (23 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/37 (38 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/38 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262895,7 +262945,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/38 (23 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/38 (86 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/39 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262928,7 +262978,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/39 (23 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/39 (62 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/40 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262961,7 +263011,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/40 (23 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/40 (54 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/41 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262994,7 +263044,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/41 (23 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/41 (53 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/42 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263027,7 +263077,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/42 (23 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/42 (59 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/43 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263060,7 +263110,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/43 (23 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/43 (69 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/44 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263093,7 +263143,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/44 (23 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/44 (50 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/45 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263126,7 +263176,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/45 (23 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/45 (60 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/46 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263159,7 +263209,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/46 (23 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/46 (66 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/47 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263192,7 +263242,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/47 (23 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/47 (34 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/48 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263225,7 +263275,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/48 (23 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/48 (28 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/49 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263258,7 +263308,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/49 (21 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/49 (32 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/50 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263291,7 +263341,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/50 (22 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/50 (30 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/51 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263324,7 +263374,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/51 (23 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/51 (34 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/52 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263357,7 +263407,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/52 (23 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/52 (31 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/53 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263390,7 +263440,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/53 (23 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/53 (32 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/54 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263423,7 +263473,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/54 (23 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/54 (33 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/55 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263456,7 +263506,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/55 (23 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/55 (29 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/56 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263489,7 +263539,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/56 (23 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/56 (28 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/57 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263522,7 +263572,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/57 (23 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/57 (28 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/58 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263555,7 +263605,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/58 (23 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/58 (30 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/59 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263588,7 +263638,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/59 (23 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/59 (31 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/60 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263621,7 +263671,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/60 (23 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/60 (26 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/61 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263654,7 +263704,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/61 (24 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/61 (27 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/62 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263687,7 +263737,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/62 (23 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/62 (29 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/63 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263720,7 +263770,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/63 (23 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/63 (28 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/64 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263753,7 +263803,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/64 (22 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/64 (28 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/65 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263786,7 +263836,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/65 (21 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/65 (35 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/66 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263819,7 +263869,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/66 (22 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/66 (63 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/67 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263852,7 +263902,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/67 (22 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/67 (83 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/68 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263885,7 +263935,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/68 (22 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/68 (78 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/69 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263918,7 +263968,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/69 (21 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/69 (65 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/70 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263951,7 +264001,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/70 (21 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/70 (52 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/71 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263984,7 +264034,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/71 (21 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/71 (53 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/72 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264017,7 +264067,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/72 (22 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/72 (57 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/73 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264050,7 +264100,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/73 (21 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/73 (45 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/74 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264083,7 +264133,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/74 (22 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/74 (53 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/75 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264116,7 +264166,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/75 (22 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/75 (54 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/76 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264149,7 +264199,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/76 (22 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/76 (97 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/77 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264182,7 +264232,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/77 (21 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/77 (86 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/78 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264215,7 +264265,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/78 (22 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/78 (98 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/79 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264248,7 +264298,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/79 (22 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/79 (31 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/80 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264281,7 +264331,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/80 (22 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/80 (28 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/81 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264314,7 +264364,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/81 (22 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/81 (29 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/82 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264347,7 +264397,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/82 (25 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/82 (26 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/83 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264380,7 +264430,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/83 (25 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/83 (28 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/84 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264413,7 +264463,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/84 (25 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/84 (27 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/85 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264446,7 +264496,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/85 (24 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/85 (26 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/86 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264479,7 +264529,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/86 (23 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/86 (25 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/87 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264512,7 +264562,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/87 (23 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/87 (29 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/88 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264545,7 +264595,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/88 (28 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/88 (37 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/89 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264578,7 +264628,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/89 (25 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/89 (43 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/90 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264611,7 +264661,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/90 (25 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/90 (65 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/91 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264644,7 +264694,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/91 (24 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/91 (60 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/92 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264677,7 +264727,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/92 (24 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/92 (61 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/93 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264710,7 +264760,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/93 (24 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/93 (65 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/94 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264743,7 +264793,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/94 (25 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/94 (67 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/95 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264776,7 +264826,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/95 (21 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/95 (61 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/96 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264809,7 +264859,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/96 (28 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/96 (60 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/97 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264842,7 +264892,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/97 (23 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/97 (60 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/98 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264875,7 +264925,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/98 (26 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/98 (60 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/99 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264908,7 +264958,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/99 (25 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/99 (69 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/100 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264941,7 +264991,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/100 (25 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/100 (69 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/101 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264974,7 +265024,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/101 (25 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/101 (64 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/102 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265007,7 +265057,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/102 (25 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/102 (60 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/103 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265040,7 +265090,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/103 (25 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/103 (69 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/104 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265073,7 +265123,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/104 (24 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/104 (61 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/105 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265106,7 +265156,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/105 (24 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/105 (74 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/106 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265139,7 +265189,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/106 (23 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/106 (49 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/107 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265172,7 +265222,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/107 (28 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/107 (27 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/108 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265205,7 +265255,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/108 (24 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/108 (23 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/109 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265238,7 +265288,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/109 (26 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/109 (25 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/110 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265271,7 +265321,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/110 (25 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/110 (29 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/111 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265304,7 +265354,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/111 (25 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/111 (22 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/112 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265337,7 +265387,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/112 (24 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/112 (23 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/113 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265370,7 +265420,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/113 (25 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/113 (27 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/114 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265403,7 +265453,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/114 (24 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/114 (20 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/115 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265436,7 +265486,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/115 (24 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/115 (22 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/116 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265469,7 +265519,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/116 (24 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/116 (25 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/117 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265502,7 +265552,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/117 (24 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/117 (22 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/118 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265535,7 +265585,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/118 (24 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/118 (23 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/119 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265568,7 +265618,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/119 (22 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/119 (25 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/120 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265601,7 +265651,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/120 (24 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/120 (20 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/121 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265634,7 +265684,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/121 (24 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/121 (20 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/122 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265667,7 +265717,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/122 (24 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/122 (23 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/123 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265700,7 +265750,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/123 (23 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/123 (20 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/124 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265733,7 +265783,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/124 (24 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/124 (22 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/125 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265766,7 +265816,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/125 (24 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/125 (22 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/126 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265799,7 +265849,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/126 (23 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/126 (25 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/127 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265832,7 +265882,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/127 (24 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/127 (20 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/128 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -265865,7 +265915,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/128 (19 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/128 (17 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/129 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -265898,7 +265948,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/129 (17 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/129 (16 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/130 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -265931,7 +265981,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/130 (21 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/130 (16 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/131 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -265964,7 +266014,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/131 (19 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/131 (15 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/132 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -265997,7 +266047,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/132 (19 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/132 (18 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/133 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266030,7 +266080,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/133 (17 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/133 (18 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/134 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266063,7 +266113,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/134 (22 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/134 (18 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/135 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266096,7 +266146,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/135 (19 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/135 (18 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/136 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266129,7 +266179,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/136 (19 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/136 (18 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/137 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266195,7 +266245,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/138 (21 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/138 (19 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/139 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266228,7 +266278,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/139 (20 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/139 (19 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/140 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266294,7 +266344,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/141 (19 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/141 (18 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/142 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266327,7 +266377,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/142 (19 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/142 (17 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/143 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266360,7 +266410,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/143 (19 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/143 (16 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/144 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266393,7 +266443,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/144 (19 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/144 (18 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/145 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266459,7 +266509,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/146 (18 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/146 (17 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/147 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266525,7 +266575,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/148 (18 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/148 (21 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/149 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266558,7 +266608,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/149 (21 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/149 (18 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/150 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266624,7 +266674,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/151 (16 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/151 (18 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/152 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266657,7 +266707,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/152 (17 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/152 (19 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/153 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266690,7 +266740,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/153 (18 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/153 (19 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/154 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266723,7 +266773,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/154 (17 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/154 (18 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/155 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266756,7 +266806,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/155 (18 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/155 (19 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/156 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266789,7 +266839,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/156 (18 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/156 (19 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/157 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266822,7 +266872,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/157 (17 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/157 (19 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/158 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266855,7 +266905,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/158 (18 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/158 (22 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/159 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266921,7 +266971,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/160 (17 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/160 (21 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/161 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266954,7 +267004,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/161 (17 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/161 (20 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/162 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266987,7 +267037,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/162 (17 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/162 (19 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/163 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267020,7 +267070,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/163 (17 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/163 (19 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/164 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267053,7 +267103,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/164 (18 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/164 (17 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/165 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267086,7 +267136,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/165 (17 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/165 (15 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/166 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267119,7 +267169,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/166 (17 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/166 (16 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/167 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267152,7 +267202,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/167 (17 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/167 (15 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/168 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267185,7 +267235,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/168 (17 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/168 (19 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/169 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267284,7 +267334,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/171 (16 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/171 (17 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/172 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267317,7 +267367,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/172 (15 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/172 (18 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/173 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267350,7 +267400,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/173 (18 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/173 (16 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/174 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267416,7 +267466,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/175 (18 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/175 (16 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/176 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267449,7 +267499,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/176 (17 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/176 (18 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/177 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267482,7 +267532,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/177 (17 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/177 (16 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/178 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267515,7 +267565,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/178 (18 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/178 (19 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/179 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267548,7 +267598,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/179 (18 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/179 (16 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/180 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267581,7 +267631,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/180 (18 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/180 (17 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/181 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267680,7 +267730,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/183 (17 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/183 (16 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/184 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267713,7 +267763,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/184 (18 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/184 (19 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/185 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267746,7 +267796,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/185 (17 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/185 (20 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/186 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267779,7 +267829,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/186 (17 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/186 (16 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/187 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267812,7 +267862,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/187 (18 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/187 (17 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/188 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267911,7 +267961,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/190 (17 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/190 (16 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/191 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267944,8 +267994,8 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/191 (17 ms) -62: [----------] 192 tests from MoleculeTests/DsspModuleTest (4266 ms total) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/191 (16 ms) +62: [----------] 192 tests from MoleculeTests/DsspModuleTest (6933 ms total) 62: 62: [----------] 3 tests from GyrateTests/GyrateModuleTest 62: [ RUN ] GyrateTests/GyrateModuleTest.Works/0 @@ -267953,20 +268003,20 @@ 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 -62: [ OK ] GyrateTests/GyrateModuleTest.Works/0 (8 ms) +62: [ OK ] GyrateTests/GyrateModuleTest.Works/0 (7 ms) 62: [ RUN ] GyrateTests/GyrateModuleTest.Works/1 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 -62: [ OK ] GyrateTests/GyrateModuleTest.Works/1 (8 ms) +62: [ OK ] GyrateTests/GyrateModuleTest.Works/1 (6 ms) 62: [ RUN ] GyrateTests/GyrateModuleTest.Works/2 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 -62: [ OK ] GyrateTests/GyrateModuleTest.Works/2 (8 ms) -62: [----------] 3 tests from GyrateTests/GyrateModuleTest (25 ms total) +62: [ OK ] GyrateTests/GyrateModuleTest.Works/2 (6 ms) +62: [----------] 3 tests from GyrateTests/GyrateModuleTest (20 ms total) 62: 62: [----------] 96 tests from HBondTests/HbondModuleTest 62: [ RUN ] HBondTests/HbondModuleTest.Works/0 @@ -267986,7 +268036,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/0 (15 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/0 (12 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/1 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268004,7 +268054,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/1 (15 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/1 (12 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/2 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268022,7 +268072,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/2 (13 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/2 (11 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/3 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268040,7 +268090,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/3 (13 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/3 (14 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/4 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268058,7 +268108,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/4 (15 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/4 (16 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/5 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268076,7 +268126,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/5 (15 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/5 (13 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/6 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268094,7 +268144,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/6 (14 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/6 (15 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/7 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268130,7 +268180,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/8 (15 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/8 (25 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/9 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268148,7 +268198,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/9 (14 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/9 (29 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/10 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268166,7 +268216,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/10 (13 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/10 (26 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/11 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268184,7 +268234,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/11 (14 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/11 (25 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/12 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268202,7 +268252,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/12 (15 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/12 (30 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/13 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268220,7 +268270,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/13 (15 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/13 (31 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/14 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268238,7 +268288,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/14 (13 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/14 (28 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/15 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268256,7 +268306,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/15 (13 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/15 (29 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/16 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268274,7 +268324,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/16 (15 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/16 (21 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/17 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268292,7 +268342,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/17 (15 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/17 (30 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/18 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268310,7 +268360,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/18 (14 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/18 (24 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/19 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268328,7 +268378,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/19 (14 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/19 (25 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/20 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268346,7 +268396,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/20 (15 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/20 (26 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/21 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268364,7 +268414,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/21 (14 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/21 (25 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/22 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268382,7 +268432,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/22 (14 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/22 (28 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/23 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268400,7 +268450,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/23 (13 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/23 (20 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/24 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268418,7 +268468,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/24 (15 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/24 (21 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/25 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268436,7 +268486,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/25 (14 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/25 (44 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/26 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268454,7 +268504,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/26 (13 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/26 (29 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/27 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268472,7 +268522,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/27 (14 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/27 (24 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/28 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268490,7 +268540,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/28 (14 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/28 (29 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/29 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268508,7 +268558,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/29 (14 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/29 (30 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/30 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268526,7 +268576,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/30 (13 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/30 (25 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/31 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268544,7 +268594,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/31 (13 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/31 (24 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/32 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268563,7 +268613,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/32 (82 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/32 (156 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/33 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268582,7 +268632,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/33 (76 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/33 (155 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/34 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268601,7 +268651,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/34 (81 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/34 (149 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/35 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268620,7 +268670,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/35 (78 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/35 (147 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/36 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268639,7 +268689,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/36 (81 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/36 (159 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/37 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268658,7 +268708,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/37 (81 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/37 (271 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/38 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268677,7 +268727,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/38 (79 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/38 (166 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/39 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268696,7 +268746,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/39 (79 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/39 (149 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/40 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268715,7 +268765,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/40 (81 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/40 (159 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/41 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268734,7 +268784,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/41 (79 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/41 (160 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/42 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268753,7 +268803,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/42 (79 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/42 (234 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/43 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268772,7 +268822,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/43 (78 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/43 (147 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/44 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268791,7 +268841,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/44 (81 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/44 (152 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/45 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268810,7 +268860,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/45 (81 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/45 (77 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/46 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268829,7 +268879,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/46 (82 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/46 (75 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/47 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268848,7 +268898,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/47 (80 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/47 (76 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/48 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268868,7 +268918,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/48 (83 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/48 (81 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/49 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268888,7 +268938,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/49 (82 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/49 (76 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/50 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268908,7 +268958,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/50 (80 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/50 (92 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/51 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268928,7 +268978,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/51 (76 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/51 (72 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/52 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268948,7 +268998,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/52 (81 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/52 (79 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/53 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268968,7 +269018,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/53 (78 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/53 (75 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/54 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268988,7 +269038,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/54 (71 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/54 (76 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/55 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269008,7 +269058,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/55 (68 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/55 (75 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/56 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269028,7 +269078,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/56 (71 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/56 (88 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/57 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269048,7 +269098,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/57 (70 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/57 (93 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/58 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269068,7 +269118,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/58 (77 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/58 (81 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/59 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269088,7 +269138,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/59 (80 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/59 (76 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/60 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269108,7 +269158,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/60 (82 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/60 (86 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/61 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269128,7 +269178,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/61 (81 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/61 (141 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/62 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269148,7 +269198,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/62 (82 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/62 (80 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/63 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269168,7 +269218,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/63 (78 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/63 (80 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/64 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269186,7 +269236,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/64 (75 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/64 (115 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/65 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269204,7 +269254,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/65 (74 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/65 (106 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/66 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269222,7 +269272,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/66 (76 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/66 (142 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/67 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269240,7 +269290,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/67 (75 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/67 (112 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/68 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269258,7 +269308,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/68 (79 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/68 (123 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/69 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269294,7 +269344,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/70 (73 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/70 (168 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/71 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269312,7 +269362,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/71 (73 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/71 (199 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/72 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269330,7 +269380,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/72 (81 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/72 (137 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/73 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269348,7 +269398,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/73 (80 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/73 (111 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/74 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269366,7 +269416,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/74 (74 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/74 (117 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/75 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269384,7 +269434,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/75 (80 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/75 (91 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/76 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269402,7 +269452,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/76 (81 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/76 (105 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/77 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269420,7 +269470,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/77 (82 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/77 (92 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/78 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269438,7 +269488,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/78 (81 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/78 (190 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/79 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269456,7 +269506,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/79 (79 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/79 (177 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/80 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269474,7 +269524,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/80 (72 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/80 (78 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/81 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269492,7 +269542,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/81 (79 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/81 (78 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/82 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269510,7 +269560,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/82 (72 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/82 (71 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/83 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269546,7 +269596,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/84 (79 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/84 (84 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/85 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269564,7 +269614,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/85 (77 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/85 (80 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/86 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269600,7 +269650,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/87 (79 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/87 (84 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/88 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269618,7 +269668,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/88 (80 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/88 (78 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/89 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269636,7 +269686,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/89 (83 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/89 (88 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/90 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269654,7 +269704,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/90 (80 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/90 (138 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/91 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269672,7 +269722,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/91 (83 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/91 (150 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/92 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269690,7 +269740,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/92 (80 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/92 (153 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/93 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269708,7 +269758,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/93 (82 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/93 (134 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/94 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269726,7 +269776,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/94 (78 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/94 (133 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/95 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269744,8 +269794,8 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/95 (81 ms) -62: [----------] 96 tests from HBondTests/HbondModuleTest (6319 ms total) +62: [ OK ] HBondTests/HbondModuleTest.Works/95 (96 ms) +62: [----------] 96 tests from HBondTests/HbondModuleTest (9566 ms total) 62: 62: [----------] 4 tests from MoleculeTests/ScatteringModule 62: [ RUN ] MoleculeTests/ScatteringModule.DirectMode/0 @@ -269771,7 +269821,7 @@ 62: DOI: 10.1134/S1027451013060372 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/ScatteringModule.DirectMode/0 (11 ms) +62: [ OK ] MoleculeTests/ScatteringModule.DirectMode/0 (13 ms) 62: [ RUN ] MoleculeTests/ScatteringModule.DirectMode/1 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 62: Last frame 0 time 0.000 @@ -269803,7 +269853,7 @@ 62: DOI: 10.1107/S0567739468000550 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (328 ms) +62: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (823 ms) 62: [ RUN ] MoleculeTests/ScatteringModule.MCMode/0 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 62: Last frame 0 time 0.000 @@ -269827,7 +269877,7 @@ 62: DOI: 10.1134/S1027451013060372 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/ScatteringModule.MCMode/0 (10 ms) +62: [ OK ] MoleculeTests/ScatteringModule.MCMode/0 (66 ms) 62: [ RUN ] MoleculeTests/ScatteringModule.MCMode/1 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 62: Last frame 0 time 0.000 @@ -269859,13 +269909,13 @@ 62: DOI: 10.1107/S0567739468000550 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (73 ms) -62: [----------] 4 tests from MoleculeTests/ScatteringModule (429 ms total) +62: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (333 ms) +62: [----------] 4 tests from MoleculeTests/ScatteringModule (1241 ms total) 62: 62: [----------] Global test environment tear-down -62: [==========] 393 tests from 21 test suites ran. (12220 ms total) +62: [==========] 393 tests from 21 test suites ran. (23198 ms total) 62: [ PASSED ] 393 tests. -62/96 Test #62: TrajectoryAnalysisUnitTests .................. Passed 12.62 sec +62/96 Test #62: TrajectoryAnalysisUnitTests .................. Passed 24.01 sec test 63 Start 63: EnergyAnalysisUnitTests @@ -269890,8 +269940,8 @@ 63: 63: 63: Wrote 8 lambda values with 101 samples as 808 dH data blocks to /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/energyanalysis/tests/Testing/Temporary/DhdlTest_ExtractDhdl_dhdl.xvg -63: [ OK ] DhdlTest.ExtractDhdl (10 ms) -63: [----------] 1 test from DhdlTest (10 ms total) +63: [ OK ] DhdlTest.ExtractDhdl (27 ms) +63: [----------] 1 test from DhdlTest (28 ms total) 63: 63: [----------] 1 test from OriresTest 63: [ RUN ] OriresTest.ExtractOrires @@ -269902,8 +269952,8 @@ 63: End your selection with 0 63: Selecting all 7 orientation restraints 63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Reading energy frame 2 time 0.004 Reading energy frame 3 time 0.006 Reading energy frame 4 time 0.008 Reading energy frame 5 time 0.010 Reading energy frame 6 time 0.012 Reading energy frame 7 time 0.014 Reading energy frame 8 time 0.016 Reading energy frame 9 time 0.018 Reading energy frame 10 time 0.020 Last energy frame read 10 time 0.020 -63: [ OK ] OriresTest.ExtractOrires (12 ms) -63: [----------] 1 test from OriresTest (13 ms total) +63: [ OK ] OriresTest.ExtractOrires (35 ms) +63: [----------] 1 test from OriresTest (35 ms total) 63: 63: [----------] 5 tests from EnergyTest 63: [ RUN ] EnergyTest.ExtractEnergy @@ -269934,7 +269984,7 @@ 63: Potential -34142.2 39 228.993 -62.8906 (kJ/mol) 63: Kinetic En. 6132.38 0.42 119.428 -0.266996 (kJ/mol) 63: Total Energy -28009.8 39 258.637 -63.1577 (kJ/mol) -63: [ OK ] EnergyTest.ExtractEnergy (7 ms) +63: [ OK ] EnergyTest.ExtractEnergy (2 ms) 63: [ RUN ] EnergyTest.ExtractEnergyByNumber 63: Opened /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 63: @@ -269963,7 +270013,7 @@ 63: Coul. recip. 302.771 2.8 17.5152 12.5403 (kJ/mol) 63: Kinetic En. 6132.38 0.42 119.428 -0.266996 (kJ/mol) 63: Pres. DC -268.49 3 8.52175 13.2804 (bar) -63: [ OK ] EnergyTest.ExtractEnergyByNumber (4 ms) +63: [ OK ] EnergyTest.ExtractEnergyByNumber (14 ms) 63: [ RUN ] EnergyTest.ExtractEnergyMixed 63: Opened /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 63: @@ -269993,7 +270043,7 @@ 63: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 63: Box-Z 2.92457 0.0054 0.0151558 0.0234974 (nm) 63: Volume 25.0162 0.14 0.386769 0.598615 (nm^3) -63: [ OK ] EnergyTest.ExtractEnergyMixed (3 ms) +63: [ OK ] EnergyTest.ExtractEnergyMixed (15 ms) 63: [ RUN ] EnergyTest.ExtractEnergyWithNumberInName 63: Opened /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/tests/ener_numberInName.edr as single precision energy file 63: @@ -270020,7 +270070,7 @@ 63: Energy Average Err.Est. RMSD Tot-Drift 63: ------------------------------------------------------------------------------- 63: 1/Viscosity 57767.2 -- 10666.2 -25998 (m s/kg) -63: [ OK ] EnergyTest.ExtractEnergyWithNumberInName (3 ms) +63: [ OK ] EnergyTest.ExtractEnergyWithNumberInName (1 ms) 63: [ RUN ] EnergyTest.ExtractEnergyWithNumberInNameAndAlsoByNumber 63: Opened /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/tests/ener_numberInName.edr as single precision energy file 63: @@ -270048,8 +270098,8 @@ 63: ------------------------------------------------------------------------------- 63: LJ (SR) -14.1095 -- 0.384124 0.932214 (kJ/mol) 63: 1/Viscosity 57767.2 -- 10666.2 -25998 (m s/kg) -63: [ OK ] EnergyTest.ExtractEnergyWithNumberInNameAndAlsoByNumber (3 ms) -63: [----------] 5 tests from EnergyTest (24 ms total) +63: [ OK ] EnergyTest.ExtractEnergyWithNumberInNameAndAlsoByNumber (20 ms) +63: [----------] 5 tests from EnergyTest (55 ms total) 63: 63: [----------] 3 tests from ViscosityTest 63: [ RUN ] ViscosityTest.EinsteinViscosity @@ -270075,7 +270125,7 @@ 63: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 63: 63: Computing shear viscosity using the Einstein relation with 6 start points separated by 0.2 ps -63: [ OK ] ViscosityTest.EinsteinViscosity (148 ms) +63: [ OK ] ViscosityTest.EinsteinViscosity (369 ms) 63: [ RUN ] ViscosityTest.EinsteinViscosityIntegral 63: Opened /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 @@ -270099,7 +270149,7 @@ 63: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 63: 63: Computing shear viscosity using the Einstein relation with 6 start points separated by 0.2 ps -63: [ OK ] ViscosityTest.EinsteinViscosityIntegral (156 ms) +63: [ OK ] ViscosityTest.EinsteinViscosityIntegral (358 ms) 63: [ RUN ] ViscosityTest.EinsteinViscosityDefaultArguments 63: Opened /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 @@ -270123,13 +270173,13 @@ 63: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 63: 63: Computing shear viscosity using the Einstein relation with 6 start points separated by 0.2 ps -63: [ OK ] ViscosityTest.EinsteinViscosityDefaultArguments (168 ms) -63: [----------] 3 tests from ViscosityTest (474 ms total) +63: [ OK ] ViscosityTest.EinsteinViscosityDefaultArguments (335 ms) +63: [----------] 3 tests from ViscosityTest (1064 ms total) 63: 63: [----------] Global test environment tear-down -63: [==========] 12 tests from 5 test suites ran. (523 ms total) +63: [==========] 12 tests from 5 test suites ran. (1183 ms total) 63: [ PASSED ] 12 tests. -63/96 Test #63: EnergyAnalysisUnitTests ...................... Passed 0.87 sec +63/96 Test #63: EnergyAnalysisUnitTests ...................... Passed 1.98 sec test 64 Start 64: ToolUnitTests @@ -270169,7 +270219,7 @@ 64: 64: 64: There were 4 NOTEs -64: Setting the LD random seed to -725962 +64: Setting the LD random seed to -1092890757 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: @@ -270199,7 +270249,7 @@ 64: comm-mode = Linear 64: nstcomm = 100 64: bd-fric = 0 -64: ld-seed = -725962 +64: ld-seed = -1092890757 64: emtol = 10 64: emstep = 0.01 64: niter = 20 @@ -273104,12 +273154,12 @@ 64: Compressed X: 156 (total 156 atoms) 64: Or. Res. Fit: 156 (total 156 atoms) 64: QMMM : 156 (total 156 atoms) -64: [ OK ] DumpTest.WorksWithTpr (36 ms) +64: [ OK ] DumpTest.WorksWithTpr (62 ms) 64: [ RUN ] DumpTest.WorksWithTprAndMdpWriting 64: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 64: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -64: [ OK ] DumpTest.WorksWithTprAndMdpWriting (7 ms) -64: [----------] 2 tests from DumpTest (45 ms total) +64: [ OK ] DumpTest.WorksWithTprAndMdpWriting (11 ms) +64: [----------] 2 tests from DumpTest (74 ms total) 64: 64: [----------] 3 tests from HelpwritingTest 64: [ RUN ] HelpwritingTest.ConvertTprWritesHelp @@ -273117,8 +273167,8 @@ 64: [ RUN ] HelpwritingTest.DumpWritesHelp 64: [ OK ] HelpwritingTest.DumpWritesHelp (0 ms) 64: [ RUN ] HelpwritingTest.ReportMethodsWritesHelp -64: [ OK ] HelpwritingTest.ReportMethodsWritesHelp (3 ms) -64: [----------] 3 tests from HelpwritingTest (4 ms total) +64: [ OK ] HelpwritingTest.ReportMethodsWritesHelp (0 ms) +64: [----------] 3 tests from HelpwritingTest (1 ms total) 64: 64: [----------] 7 tests from GmxMakeNdx 64: [ RUN ] GmxMakeNdx.WritesDefaultProteinIndexGroups @@ -273148,7 +273198,7 @@ 64: 'ri': residue index 64: 64: > -64: [ OK ] GmxMakeNdx.WritesDefaultProteinIndexGroups (4 ms) +64: [ OK ] GmxMakeNdx.WritesDefaultProteinIndexGroups (16 ms) 64: [ RUN ] GmxMakeNdx.HandlesNoStructureInput 64: Going to read 1 old index file(s) 64: Deducing 22 atoms in the system from indices in the index file @@ -273182,7 +273232,7 @@ 64: Merged two groups with OR: 22 10 -> 22 64: 64: > -64: [ OK ] GmxMakeNdx.HandlesNoStructureInput (1 ms) +64: [ OK ] GmxMakeNdx.HandlesNoStructureInput (13 ms) 64: [ RUN ] GmxMakeNdx.HandlesNotProtein 64: Going to read 1 old index file(s) 64: Deducing 6 atoms in the system from indices in the index file @@ -273197,7 +273247,7 @@ 64: 'ri': residue index 64: 64: > -64: [ OK ] GmxMakeNdx.HandlesNotProtein (0 ms) +64: [ OK ] GmxMakeNdx.HandlesNotProtein (1 ms) 64: [ RUN ] GmxMakeNdx.HandlesEmptyIndexResult 64: Going to read 1 old index file(s) 64: Deducing 22 atoms in the system from indices in the index file @@ -273250,7 +273300,7 @@ 64: Removed group 0 'System' 64: 64: > -64: [ OK ] GmxMakeNdx.HandlesEmptyIndexFile (0 ms) +64: [ OK ] GmxMakeNdx.HandlesEmptyIndexFile (12 ms) 64: [ RUN ] GmxMakeNdx.Splitres 64: 64: Reading structure file @@ -273273,7 +273323,7 @@ 64: Splitting group 1 'Water' into residues 64: 64: > -64: [ OK ] GmxMakeNdx.Splitres (1 ms) +64: [ OK ] GmxMakeNdx.Splitres (2 ms) 64: [ RUN ] GmxMakeNdx.Splitat 64: 64: Reading structure file @@ -273296,8 +273346,8 @@ 64: Splitting group 1 'Water' into atoms 64: 64: > -64: [ OK ] GmxMakeNdx.Splitat (1 ms) -64: [----------] 7 tests from GmxMakeNdx (12 ms total) +64: [ OK ] GmxMakeNdx.Splitat (13 ms) +64: [----------] 7 tests from GmxMakeNdx (61 ms total) 64: 64: [----------] 4 tests from ReportMethodsTest 64: @@ -273330,7 +273380,7 @@ 64: 64: 64: There were 4 NOTEs -64: Setting the LD random seed to -2278033 +64: Setting the LD random seed to -321159427 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: @@ -273364,7 +273414,7 @@ 64: with a cut-off of 1 nm. 64: A single cut-off of 1.1 nm was used for Van der Waals interactions. 64: [ OK ] ReportMethodsTest.ToolEndToEndTest (0 ms) -64: [----------] 4 tests from ReportMethodsTest (2 ms total) +64: [----------] 4 tests from ReportMethodsTest (1 ms total) 64: 64: [----------] 4 tests from ConvertTprTest 64: [ RUN ] ConvertTprTest.ExtendRuntimeExtensionTest @@ -273403,7 +273453,7 @@ 64: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 64: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 64: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended_again.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -64: Setting the LD random seed to 1268496703 +64: Setting the LD random seed to -640565258 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: @@ -273453,7 +273503,7 @@ 64: Run end step 200000 64: Run end time 200 ps 64: -64: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (400 ms) +64: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (1374 ms) 64: [ RUN ] ConvertTprTest.UntilRuntimeExtensionTest 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.mdp]: @@ -273488,7 +273538,7 @@ 64: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 64: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 64: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_extended.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -64: Setting the LD random seed to -1071763 +64: Setting the LD random seed to -1082327753 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: @@ -273520,7 +273570,7 @@ 64: Run end step 100000 64: Run end time 100 ps 64: -64: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (346 ms) +64: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (814 ms) 64: [ RUN ] ConvertTprTest.nstepRuntimeExtensionTest 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.mdp]: @@ -273556,7 +273606,7 @@ 64: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 64: Setting nsteps to 102 64: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_extended.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -64: Setting the LD random seed to -470581773 +64: Setting the LD random seed to -275087393 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: @@ -273587,7 +273637,7 @@ 64: Run end step 102 64: Run end time 0.102 ps 64: -64: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (349 ms) +64: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (641 ms) 64: [ RUN ] ConvertTprTest.generateVelocitiesTest 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.mdp]: @@ -273622,7 +273672,7 @@ 64: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 64: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 64: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_new_velocities.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -64: Setting the LD random seed to -305203409 +64: Setting the LD random seed to 1699478175 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: @@ -273636,8 +273686,8 @@ 64: Analysing Protein... 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] ConvertTprTest.generateVelocitiesTest (352 ms) -64: [----------] 4 tests from ConvertTprTest (1451 ms total) +64: [ OK ] ConvertTprTest.generateVelocitiesTest (1079 ms) +64: [----------] 4 tests from ConvertTprTest (3909 ms total) 64: 64: [----------] 1 test from ConvertTprNoVelocityTest 64: [ RUN ] ConvertTprNoVelocityTest.refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest @@ -273675,7 +273725,7 @@ 64: 64: There were 4 NOTEs 64: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprNoVelocityTest_refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest_lysozyme.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -64: Setting the LD random seed to -1765281921 +64: Setting the LD random seed to -1627442245 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: @@ -273687,8 +273737,8 @@ 64: Analysing Protein... 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] ConvertTprNoVelocityTest.refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest (346 ms) -64: [----------] 1 test from ConvertTprNoVelocityTest (347 ms total) +64: [ OK ] ConvertTprNoVelocityTest.refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest (1373 ms) +64: [----------] 1 test from ConvertTprNoVelocityTest (1373 ms total) 64: 64: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats 64: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr @@ -273705,7 +273755,7 @@ 64: Note that major changes are planned in future for trjconv, to improve usability and utility. 64: Select group for output 64: Selected 2: 'SecondWaterMolecule' -64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr (2 ms) +64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr (3 ms) 64: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_tng 64: Will write trr: Trajectory in portable xdr format 64: Group 0 ( System) has 6 elements @@ -273721,7 +273771,7 @@ 64: Note that major changes are planned in future for trjconv, to improve usability and utility. 64: Select group for output 64: Selected 2: 'SecondWaterMolecule' -64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_tng (2 ms) +64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_tng (1 ms) 64: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_xtc 64: Will write trr: Trajectory in portable xdr format 64: Group 0 ( System) has 6 elements @@ -273752,7 +273802,7 @@ 64: Note that major changes are planned in future for trjconv, to improve usability and utility. 64: Select group for output 64: Selected 2: 'SecondWaterMolecule' -64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_gro (0 ms) +64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_gro (1 ms) 64: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_pdb 64: Will write trr: Trajectory in portable xdr format 64: Group 0 ( System) has 6 elements @@ -273769,7 +273819,7 @@ 64: Note that major changes are planned in future for trjconv, to improve usability and utility. 64: Select group for output 64: Selected 2: 'SecondWaterMolecule' -64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_pdb (0 ms) +64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_pdb (1 ms) 64: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_g96 64: Will write trr: Trajectory in portable xdr format 64: Group 0 ( System) has 6 elements @@ -273783,7 +273833,7 @@ 64: Note that major changes are planned in future for trjconv, to improve usability and utility. 64: Select group for output 64: Selected 2: 'SecondWaterMolecule' -64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_g96 (0 ms) +64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_g96 (11 ms) 64: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_trr 64: Will write trr: Trajectory in portable xdr format 64: Group 0 ( System) has 6 elements @@ -273813,7 +273863,7 @@ 64: Note that major changes are planned in future for trjconv, to improve usability and utility. 64: Select group for output 64: Selected 2: 'SecondWaterMolecule' -64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_tng (3 ms) +64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_tng (1 ms) 64: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_xtc 64: Will write trr: Trajectory in portable xdr format 64: Group 0 ( System) has 6 elements @@ -273827,7 +273877,7 @@ 64: Note that major changes are planned in future for trjconv, to improve usability and utility. 64: Select group for output 64: Selected 2: 'SecondWaterMolecule' -64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_xtc (1 ms) +64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_xtc (0 ms) 64: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_gro 64: Will write trr: Trajectory in portable xdr format 64: Group 0 ( System) has 6 elements @@ -273844,7 +273894,7 @@ 64: Note that major changes are planned in future for trjconv, to improve usability and utility. 64: Select group for output 64: Selected 2: 'SecondWaterMolecule' -64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_gro (1 ms) +64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_gro (0 ms) 64: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_pdb 64: Will write trr: Trajectory in portable xdr format 64: Group 0 ( System) has 6 elements @@ -273861,7 +273911,7 @@ 64: Note that major changes are planned in future for trjconv, to improve usability and utility. 64: Select group for output 64: Selected 2: 'SecondWaterMolecule' -64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_pdb (1 ms) +64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_pdb (9 ms) 64: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_g96 64: Will write trr: Trajectory in portable xdr format 64: Group 0 ( System) has 6 elements @@ -273876,7 +273926,7 @@ 64: Select group for output 64: Selected 2: 'SecondWaterMolecule' 64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_g96 (1 ms) -64: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (20 ms total) +64: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (35 ms total) 64: 64: [----------] 30 tests from Works/TrjconvDumpTest 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time__1_00 @@ -273888,7 +273938,7 @@ 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. -64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time__1_00 (1 ms) +64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time__1_00 (0 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_0_00 64: Will write trr: Trajectory in portable xdr format 64: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 @@ -273898,7 +273948,7 @@ 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. -64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_0_00 (1 ms) +64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_0_00 (0 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_0_30 64: Will write trr: Trajectory in portable xdr format 64: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 @@ -273909,7 +273959,7 @@ 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. -64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_0_30 (1 ms) +64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_0_30 (13 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_1_00 64: Will write trr: Trajectory in portable xdr format 64: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 @@ -273920,7 +273970,7 @@ 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. -64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_1_00 (1 ms) +64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_1_00 (0 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_999999_00 64: Will write trr: Trajectory in portable xdr format 64: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 @@ -273931,7 +273981,7 @@ 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. -64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_999999_00 (1 ms) +64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_999999_00 (0 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time__1_00 64: Will write trr: Trajectory in portable xdr format 64: Reading frame 0 time 0.000 Reading frame 0 time 0.000 @@ -273943,7 +273993,7 @@ 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. -64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time__1_00 (1 ms) +64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time__1_00 (14 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_00 64: Will write trr: Trajectory in portable xdr format 64: Reading frame 0 time 0.000 Reading frame 0 time 0.000 @@ -273981,7 +274031,7 @@ 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. -64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_1_00 (1 ms) +64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_1_00 (13 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_999999_00 64: Will write trr: Trajectory in portable xdr format 64: Reading frame 0 time 0.000 Reading frame 0 time 0.000 @@ -273994,7 +274044,7 @@ 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. -64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_999999_00 (5 ms) +64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_999999_00 (1 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time__1_00 64: Will write trr: Trajectory in portable xdr format 64: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 @@ -274014,7 +274064,7 @@ 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. -64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_0_00 (0 ms) +64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_0_00 (8 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_0_30 64: Will write trr: Trajectory in portable xdr format 64: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 @@ -274061,7 +274111,7 @@ 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. -64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time__1_00 (2 ms) +64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time__1_00 (0 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_0_00 64: Will write trr: Trajectory in portable xdr format 64: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. @@ -274075,7 +274125,7 @@ 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. -64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_0_00 (1 ms) +64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_0_00 (0 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_0_30 64: Will write trr: Trajectory in portable xdr format 64: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. @@ -274090,7 +274140,7 @@ 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. -64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_0_30 (1 ms) +64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_0_30 (0 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_1_00 64: Will write trr: Trajectory in portable xdr format 64: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. @@ -274105,7 +274155,7 @@ 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. -64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_1_00 (1 ms) +64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_1_00 (8 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_999999_00 64: Will write trr: Trajectory in portable xdr format 64: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. @@ -274120,7 +274170,7 @@ 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. -64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_999999_00 (1 ms) +64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_999999_00 (0 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time__1_00 64: Will write trr: Trajectory in portable xdr format 64: Reading frames from pdb file Reading frame 0 time 0.000 Reading frames from pdb file Reading frame 0 time 0.000 @@ -274133,7 +274183,7 @@ 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. -64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time__1_00 (1 ms) +64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time__1_00 (0 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_0_00 64: Will write trr: Trajectory in portable xdr format 64: Reading frames from pdb file Reading frame 0 time 0.000 Reading frames from pdb file Reading frame 0 time 0.000 @@ -274188,7 +274238,7 @@ 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. -64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_999999_00 (2 ms) +64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_999999_00 (13 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time__1_00 64: Will write trr: Trajectory in portable xdr format 64: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 @@ -274198,7 +274248,7 @@ 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. -64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time__1_00 (1 ms) +64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time__1_00 (0 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_0_00 64: Will write trr: Trajectory in portable xdr format 64: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 @@ -274208,7 +274258,7 @@ 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. -64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_0_00 (1 ms) +64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_0_00 (0 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_0_30 64: Will write trr: Trajectory in portable xdr format 64: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 @@ -274219,7 +274269,7 @@ 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. -64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_0_30 (1 ms) +64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_0_30 (0 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_1_00 64: Will write trr: Trajectory in portable xdr format 64: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 @@ -274230,7 +274280,7 @@ 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. -64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_1_00 (1 ms) +64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_1_00 (0 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_999999_00 64: Will write trr: Trajectory in portable xdr format 64: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 @@ -274242,12 +274292,12 @@ 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. 64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_999999_00 (0 ms) -64: [----------] 30 tests from Works/TrjconvDumpTest (40 ms total) +64: [----------] 30 tests from Works/TrjconvDumpTest (89 ms total) 64: 64: [----------] Global test environment tear-down -64: [==========] 63 tests from 8 test suites ran. (2624 ms total) +64: [==========] 63 tests from 8 test suites ran. (8718 ms total) 64: [ PASSED ] 63 tests. -64/96 Test #64: ToolUnitTests ................................ Passed 3.01 sec +64/96 Test #64: ToolUnitTests ................................ Passed 9.54 sec test 65 Start 65: ToolWithLeaksUnitTests @@ -274308,7 +274358,7 @@ 65: Reduced ilist LJ14 from 399 to 107 entries 65: Reduced block excls from 156 to 75 index-, 1828 to 635 a-entries 65: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_selectIndexTest_extended.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -65: Setting the LD random seed to -1077971077 +65: Setting the LD random seed to 2138821614 65: 65: Generated 330891 of the 330891 non-bonded parameter combinations 65: @@ -274323,8 +274373,8 @@ 65: 65: This run will generate roughly 0 Mb of data 65: Selected 2: 'Protein-H' -65: [ OK ] ConvertTprTest.selectIndexTest (401 ms) -65: [----------] 1 test from ConvertTprTest (401 ms total) +65: [ OK ] ConvertTprTest.selectIndexTest (772 ms) +65: [----------] 1 test from ConvertTprTest (772 ms total) 65: 65: [----------] 1 test from ConvertTprNoVelocityTest 65: [ RUN ] ConvertTprNoVelocityTest.selectIndexTestWithoutVelocity @@ -274381,7 +274431,7 @@ 65: Reduced ilist LJ14 from 399 to 107 entries 65: Reduced block excls from 156 to 75 index-, 1828 to 635 a-entries 65: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprNoVelocityTest_selectIndexTestWithoutVelocity_extended.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -65: Setting the LD random seed to -1620073729 +65: Setting the LD random seed to -303108129 65: 65: Generated 330891 of the 330891 non-bonded parameter combinations 65: @@ -274394,13 +274444,13 @@ 65: 65: This run will generate roughly 0 Mb of data 65: Selected 2: 'Protein-H' -65: [ OK ] ConvertTprNoVelocityTest.selectIndexTestWithoutVelocity (328 ms) -65: [----------] 1 test from ConvertTprNoVelocityTest (328 ms total) +65: [ OK ] ConvertTprNoVelocityTest.selectIndexTestWithoutVelocity (1211 ms) +65: [----------] 1 test from ConvertTprNoVelocityTest (1211 ms total) 65: 65: [----------] Global test environment tear-down -65: [==========] 2 tests from 2 test suites ran. (730 ms total) +65: [==========] 2 tests from 2 test suites ran. (1984 ms total) 65: [ PASSED ] 2 tests. -65/96 Test #65: ToolWithLeaksUnitTests ....................... Passed 1.10 sec +65/96 Test #65: ToolWithLeaksUnitTests ....................... Passed 2.83 sec test 66 Start 66: FileIOTests @@ -274422,15 +274472,15 @@ 66: 66: [----------] 1 test from StructureIOTest 66: [ RUN ] StructureIOTest.ReadTpsConfRetainsChainids -66: [ OK ] StructureIOTest.ReadTpsConfRetainsChainids (0 ms) -66: [----------] 1 test from StructureIOTest (0 ms total) +66: [ OK ] StructureIOTest.ReadTpsConfRetainsChainids (1 ms) +66: [----------] 1 test from StructureIOTest (1 ms total) 66: 66: [----------] 2 tests from FileMD5Test 66: [ RUN ] FileMD5Test.CanComputeMD5 -66: [ OK ] FileMD5Test.CanComputeMD5 (1 ms) +66: [ OK ] FileMD5Test.CanComputeMD5 (2 ms) 66: [ RUN ] FileMD5Test.ReturnsErrorIfFileModeIsWrong 66: [ OK ] FileMD5Test.ReturnsErrorIfFileModeIsWrong (0 ms) -66: [----------] 2 tests from FileMD5Test (1 ms total) +66: [----------] 2 tests from FileMD5Test (2 ms total) 66: 66: [----------] 4 tests from FileTypeTest 66: [ RUN ] FileTypeTest.CorrectValueForEmptyString @@ -274449,10 +274499,10 @@ 66: [ RUN ] ColorMapTest.CanWriteToFile 66: [ OK ] ColorMapTest.CanWriteToFile (0 ms) 66: [ RUN ] ColorMapTest.RoundTrip -66: [ OK ] ColorMapTest.RoundTrip (0 ms) +66: [ OK ] ColorMapTest.RoundTrip (8 ms) 66: [ RUN ] ColorMapTest.SearchWorks 66: [ OK ] ColorMapTest.SearchWorks (0 ms) -66: [----------] 4 tests from ColorMapTest (1 ms total) +66: [----------] 4 tests from ColorMapTest (9 ms total) 66: 66: [----------] 4 tests from MatioTest 66: [ RUN ] MatioTest.CanWriteToFile @@ -274464,7 +274514,7 @@ 66: Converted a 4x3 matrix with 4 levels to reals 66: [ OK ] MatioTest.CanConvertToNewRealMatrix (0 ms) 66: [ RUN ] MatioTest.CanReadSingleMatrixAfterWriting -66: 33% 66%100% 33% 66%100%[ OK ] MatioTest.CanReadSingleMatrixAfterWriting (3 ms) +66: 33% 66%100% 33% 66%100%[ OK ] MatioTest.CanReadSingleMatrixAfterWriting (4 ms) 66: [----------] 4 tests from MatioTest (4 ms total) 66: 66: [----------] 3 tests from MrcSerializer @@ -274485,7 +274535,7 @@ 66: [ OK ] MrcDensityMap.ReadsCoordinateTransformationFromFile (0 ms) 66: [ RUN ] MrcDensityMap.ReadsDensityDataFromFile 66: [ OK ] MrcDensityMap.ReadsDensityDataFromFile (1 ms) -66: [----------] 4 tests from MrcDensityMap (2 ms total) +66: [----------] 4 tests from MrcDensityMap (1 ms total) 66: 66: [----------] 8 tests from MrcDensityMapHeaderTest 66: [ RUN ] MrcDensityMapHeaderTest.DataSizeIsZeroForDefaultHeader @@ -274598,7 +274648,7 @@ 66: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/2 (0 ms) 66: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 66: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 (0 ms) -66: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest (1 ms total) +66: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest (2 ms total) 66: 66: [----------] 360 tests from FileTypeMatch/FileTypeTest 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/0 @@ -275321,7 +275371,7 @@ 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/178 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/179 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/179 (0 ms) -66: [----------] 360 tests from FileTypeMatch/FileTypeTest (11 ms total) +66: [----------] 360 tests from FileTypeMatch/FileTypeTest (14 ms total) 66: 66: [----------] 4 tests from XvgReadTimeSeries/XvgioTest 66: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/0 @@ -275335,9 +275385,9 @@ 66: [----------] 4 tests from XvgReadTimeSeries/XvgioTest (1 ms total) 66: 66: [----------] Global test environment tear-down -66: [==========] 421 tests from 17 test suites ran. (27 ms total) +66: [==========] 421 tests from 17 test suites ran. (48 ms total) 66: [ PASSED ] 421 tests. -66/96 Test #66: FileIOTests .................................. Passed 0.39 sec +66/96 Test #66: FileIOTests .................................. Passed 0.85 sec test 67 Start 67: SelectionUnitTests @@ -275400,14 +275450,14 @@ 67: [ RUN ] IndexMapTest.InitializesMoleculeBlock 67: [ OK ] IndexMapTest.InitializesMoleculeBlock (0 ms) 67: [ RUN ] IndexMapTest.MapsSingleBlock -67: [ OK ] IndexMapTest.MapsSingleBlock (4 ms) +67: [ OK ] IndexMapTest.MapsSingleBlock (0 ms) 67: [ RUN ] IndexMapTest.MapsResidueBlocks 67: [ OK ] IndexMapTest.MapsResidueBlocks (0 ms) 67: [ RUN ] IndexMapTest.MapsResidueBlocksWithMask 67: [ OK ] IndexMapTest.MapsResidueBlocksWithMask (0 ms) 67: [ RUN ] IndexMapTest.HandlesMultipleRequests 67: [ OK ] IndexMapTest.HandlesMultipleRequests (0 ms) -67: [----------] 11 tests from IndexMapTest (6 ms total) +67: [----------] 11 tests from IndexMapTest (10 ms total) 67: 67: [----------] 3 tests from IndexGroupsAndNamesTest 67: [ RUN ] IndexGroupsAndNamesTest.containsNames @@ -275420,23 +275470,23 @@ 67: 67: [----------] 15 tests from NeighborhoodSearchTest 67: [ RUN ] NeighborhoodSearchTest.SimpleSearch -67: [ OK ] NeighborhoodSearchTest.SimpleSearch (22 ms) +67: [ OK ] NeighborhoodSearchTest.SimpleSearch (71 ms) 67: [ RUN ] NeighborhoodSearchTest.SimpleSearchXY -67: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (12 ms) +67: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (50 ms) 67: [ RUN ] NeighborhoodSearchTest.GridSearchBox -67: [ OK ] NeighborhoodSearchTest.GridSearchBox (2 ms) +67: [ OK ] NeighborhoodSearchTest.GridSearchBox (14 ms) 67: [ RUN ] NeighborhoodSearchTest.GridSearchTriclinic -67: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (7 ms) +67: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (33 ms) 67: [ RUN ] NeighborhoodSearchTest.GridSearch2DPBC -67: [ OK ] NeighborhoodSearchTest.GridSearch2DPBC (3 ms) +67: [ OK ] NeighborhoodSearchTest.GridSearch2DPBC (16 ms) 67: [ RUN ] NeighborhoodSearchTest.GridSearchNoPBC -67: [ OK ] NeighborhoodSearchTest.GridSearchNoPBC (1 ms) +67: [ OK ] NeighborhoodSearchTest.GridSearchNoPBC (14 ms) 67: [ RUN ] NeighborhoodSearchTest.GridSearchXYBox 67: [ OK ] NeighborhoodSearchTest.GridSearchXYBox (2 ms) 67: [ RUN ] NeighborhoodSearchTest.SimpleSelfPairsSearch 67: [ OK ] NeighborhoodSearchTest.SimpleSelfPairsSearch (0 ms) 67: [ RUN ] NeighborhoodSearchTest.GridSelfPairsSearch -67: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (34 ms) +67: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (183 ms) 67: [ RUN ] NeighborhoodSearchTest.HandlesConcurrentSearches 67: [ OK ] NeighborhoodSearchTest.HandlesConcurrentSearches (0 ms) 67: [ RUN ] NeighborhoodSearchTest.HandlesNoPBC @@ -275446,10 +275496,10 @@ 67: [ RUN ] NeighborhoodSearchTest.HandlesSkippingPairs 67: [ OK ] NeighborhoodSearchTest.HandlesSkippingPairs (0 ms) 67: [ RUN ] NeighborhoodSearchTest.SimpleSearchExclusions -67: [ OK ] NeighborhoodSearchTest.SimpleSearchExclusions (3 ms) +67: [ OK ] NeighborhoodSearchTest.SimpleSearchExclusions (11 ms) 67: [ RUN ] NeighborhoodSearchTest.GridSearchExclusions 67: [ OK ] NeighborhoodSearchTest.GridSearchExclusions (0 ms) -67: [----------] 15 tests from NeighborhoodSearchTest (93 ms total) +67: [----------] 15 tests from NeighborhoodSearchTest (401 ms total) 67: 67: [----------] 13 tests from PositionCalculationTest 67: [ RUN ] PositionCalculationTest.ComputesAtomPositions @@ -275478,7 +275528,7 @@ 67: [ OK ] PositionCalculationTest.HandlesIdenticalStaticCalculations (0 ms) 67: [ RUN ] PositionCalculationTest.HandlesOverlappingStaticCalculations 67: [ OK ] PositionCalculationTest.HandlesOverlappingStaticCalculations (0 ms) -67: [----------] 13 tests from PositionCalculationTest (5 ms total) +67: [----------] 13 tests from PositionCalculationTest (2 ms total) 67: 67: [----------] 33 tests from SelectionCollectionTest 67: [ RUN ] SelectionCollectionTest.HandlesNoSelections @@ -275504,7 +275554,7 @@ 67: [ RUN ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser1 67: [ OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser1 (0 ms) 67: [ RUN ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser2 -67: [ OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser2 (0 ms) +67: [ OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser2 (8 ms) 67: [ RUN ] SelectionCollectionTest.HandlesUnknownGroupReferenceDelayed1 67: [ OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceDelayed1 (0 ms) 67: [ RUN ] SelectionCollectionTest.HandlesUnknownGroupReferenceDelayed2 @@ -275547,7 +275597,7 @@ 67: [ OK ] SelectionCollectionTest.CanCopyEmptyCollection (0 ms) 67: [ RUN ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately 67: [ OK ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately (0 ms) -67: [----------] 33 tests from SelectionCollectionTest (14 ms total) +67: [----------] 33 tests from SelectionCollectionTest (18 ms total) 67: 67: [----------] 14 tests from SelectionCollectionInteractiveTest 67: [ RUN ] SelectionCollectionInteractiveTest.HandlesBasicInput @@ -275555,7 +275605,7 @@ 67: [ RUN ] SelectionCollectionInteractiveTest.HandlesContinuation 67: [ OK ] SelectionCollectionInteractiveTest.HandlesContinuation (0 ms) 67: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInput -67: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInput (0 ms) +67: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInput (16 ms) 67: [ RUN ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInput 67: [ OK ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInput (0 ms) 67: [ RUN ] SelectionCollectionInteractiveTest.HandlesStatusWithGroups @@ -275578,7 +275628,7 @@ 67: [ OK ] SelectionCollectionInteractiveTest.HandlesNoninteractiveInput (0 ms) 67: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively 67: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively (0 ms) -67: [----------] 14 tests from SelectionCollectionInteractiveTest (7 ms total) +67: [----------] 14 tests from SelectionCollectionInteractiveTest (34 ms total) 67: 67: [----------] 70 tests from SelectionCollectionDataTest 67: [ RUN ] SelectionCollectionDataTest.HandlesAllNone @@ -275604,7 +275654,7 @@ 67: [ RUN ] SelectionCollectionDataTest.HandlesCharge 67: [ OK ] SelectionCollectionDataTest.HandlesCharge (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesAltLoc -67: [ OK ] SelectionCollectionDataTest.HandlesAltLoc (0 ms) +67: [ OK ] SelectionCollectionDataTest.HandlesAltLoc (8 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesInsertCode 67: [ OK ] SelectionCollectionDataTest.HandlesInsertCode (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesOccupancy @@ -275618,7 +275668,7 @@ 67: [ RUN ] SelectionCollectionDataTest.HandlesSameResidue 67: [ OK ] SelectionCollectionDataTest.HandlesSameResidue (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesSameResidueName -67: [ OK ] SelectionCollectionDataTest.HandlesSameResidueName (0 ms) +67: [ OK ] SelectionCollectionDataTest.HandlesSameResidueName (9 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesPositionKeywords 67: [ OK ] SelectionCollectionDataTest.HandlesPositionKeywords (1 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesDistanceKeyword @@ -275626,15 +275676,15 @@ 67: [ RUN ] SelectionCollectionDataTest.HandlesMinDistanceKeyword 67: [ OK ] SelectionCollectionDataTest.HandlesMinDistanceKeyword (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesWithinKeyword -67: [ OK ] SelectionCollectionDataTest.HandlesWithinKeyword (0 ms) +67: [ OK ] SelectionCollectionDataTest.HandlesWithinKeyword (12 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword 67: [ OK ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword (2 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesPermuteModifier -67: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (1 ms) +67: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (9 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesPlusModifier 67: [ OK ] SelectionCollectionDataTest.HandlesPlusModifier (1 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesMergeModifier -67: [ OK ] SelectionCollectionDataTest.HandlesMergeModifier (1 ms) +67: [ OK ] SelectionCollectionDataTest.HandlesMergeModifier (9 ms) 67: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndCharges 67: [ OK ] SelectionCollectionDataTest.ComputesMassesAndCharges (1 ms) 67: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology @@ -275642,7 +275692,7 @@ 67: [ RUN ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets 67: [ OK ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesSelectionNames -67: [ OK ] SelectionCollectionDataTest.HandlesSelectionNames (0 ms) +67: [ OK ] SelectionCollectionDataTest.HandlesSelectionNames (8 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections 67: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesIndexGroupsInSelectionsDelayed @@ -275650,7 +275700,7 @@ 67: [ RUN ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections 67: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections (1 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelectionsDelayed -67: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelectionsDelayed (0 ms) +67: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelectionsDelayed (13 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositions 67: [ OK ] SelectionCollectionDataTest.HandlesConstantPositions (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositionsWithModifiers @@ -275678,21 +275728,21 @@ 67: [ RUN ] SelectionCollectionDataTest.HandlesPositionModifiersForKeywords 67: [ OK ] SelectionCollectionDataTest.HandlesPositionModifiersForKeywords (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesPositionModifiersForMethods -67: [ OK ] SelectionCollectionDataTest.HandlesPositionModifiersForMethods (0 ms) +67: [ OK ] SelectionCollectionDataTest.HandlesPositionModifiersForMethods (1 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesKeywordOfPositions 67: [ OK ] SelectionCollectionDataTest.HandlesKeywordOfPositions (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesKeywordOfPositionsInArithmetic 67: [ OK ] SelectionCollectionDataTest.HandlesKeywordOfPositionsInArithmetic (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesNumericComparisons -67: [ OK ] SelectionCollectionDataTest.HandlesNumericComparisons (1 ms) +67: [ OK ] SelectionCollectionDataTest.HandlesNumericComparisons (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesArithmeticExpressions -67: [ OK ] SelectionCollectionDataTest.HandlesArithmeticExpressions (1 ms) +67: [ OK ] SelectionCollectionDataTest.HandlesArithmeticExpressions (13 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesNumericVariables 67: [ OK ] SelectionCollectionDataTest.HandlesNumericVariables (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesComplexNumericVariables -67: [ OK ] SelectionCollectionDataTest.HandlesComplexNumericVariables (1 ms) +67: [ OK ] SelectionCollectionDataTest.HandlesComplexNumericVariables (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesPositionVariables -67: [ OK ] SelectionCollectionDataTest.HandlesPositionVariables (1 ms) +67: [ OK ] SelectionCollectionDataTest.HandlesPositionVariables (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesPositionVariableInModifier 67: [ OK ] SelectionCollectionDataTest.HandlesPositionVariableInModifier (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositionInVariable @@ -275706,7 +275756,7 @@ 67: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithMoreVariables 67: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithMoreVariables (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesUnusedVariables -67: [ OK ] SelectionCollectionDataTest.HandlesUnusedVariables (0 ms) +67: [ OK ] SelectionCollectionDataTest.HandlesUnusedVariables (20 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithStaticEvaluationGroups 67: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithStaticEvaluationGroups (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups @@ -275714,14 +275764,14 @@ 67: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups2 67: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups2 (0 ms) 67: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation -67: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation (1 ms) +67: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation (5 ms) 67: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation -67: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation (1 ms) +67: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation (2 ms) 67: [ RUN ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent 67: [ OK ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent (1 ms) 67: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation -67: [ OK ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation (1 ms) -67: [----------] 70 tests from SelectionCollectionDataTest (68 ms total) +67: [ OK ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation (10 ms) +67: [----------] 70 tests from SelectionCollectionDataTest (192 ms total) 67: 67: [----------] 17 tests from SelectionOptionTest 67: [ RUN ] SelectionOptionTest.ParsesSimpleSelection @@ -275735,7 +275785,7 @@ 67: [ RUN ] SelectionOptionTest.ChecksEmptySelections 67: [ OK ] SelectionOptionTest.ChecksEmptySelections (0 ms) 67: [ RUN ] SelectionOptionTest.ChecksEmptyDelayedSelections -67: [ OK ] SelectionOptionTest.ChecksEmptyDelayedSelections (0 ms) +67: [ OK ] SelectionOptionTest.ChecksEmptyDelayedSelections (8 ms) 67: [ RUN ] SelectionOptionTest.HandlesTooManySelections 67: [ OK ] SelectionOptionTest.HandlesTooManySelections (0 ms) 67: [ RUN ] SelectionOptionTest.HandlesTooFewSelections @@ -275758,7 +275808,7 @@ 67: [ OK ] SelectionOptionTest.HandlesDelayedOptionalSelection (0 ms) 67: [ RUN ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster 67: [ OK ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster (0 ms) -67: [----------] 17 tests from SelectionOptionTest (7 ms total) +67: [----------] 17 tests from SelectionOptionTest (12 ms total) 67: 67: [----------] 9 tests from SelectionFileOptionTest 67: [ RUN ] SelectionFileOptionTest.HandlesSingleSelectionOptionFromFile @@ -275770,7 +275820,7 @@ 67: [ RUN ] SelectionFileOptionTest.HandlesRequiredOptionFromFile 67: [ OK ] SelectionFileOptionTest.HandlesRequiredOptionFromFile (0 ms) 67: [ RUN ] SelectionFileOptionTest.HandlesRequiredOptionFromFileWithOtherOptionSet -67: [ OK ] SelectionFileOptionTest.HandlesRequiredOptionFromFileWithOtherOptionSet (0 ms) +67: [ OK ] SelectionFileOptionTest.HandlesRequiredOptionFromFileWithOtherOptionSet (4 ms) 67: [ RUN ] SelectionFileOptionTest.HandlesTwoRequiredOptionsFromSingleFile 67: [ OK ] SelectionFileOptionTest.HandlesTwoRequiredOptionsFromSingleFile (0 ms) 67: [ RUN ] SelectionFileOptionTest.GivesErrorWithNoFile @@ -275779,12 +275829,12 @@ 67: [ OK ] SelectionFileOptionTest.GivesErrorWithNonExistentFile (0 ms) 67: [ RUN ] SelectionFileOptionTest.GivesErrorWithMultipleFiles 67: [ OK ] SelectionFileOptionTest.GivesErrorWithMultipleFiles (0 ms) -67: [----------] 9 tests from SelectionFileOptionTest (4 ms total) +67: [----------] 9 tests from SelectionFileOptionTest (6 ms total) 67: 67: [----------] Global test environment tear-down -67: [==========] 201 tests from 11 test suites ran. (210 ms total) +67: [==========] 201 tests from 11 test suites ran. (680 ms total) 67: [ PASSED ] 201 tests. -67/96 Test #67: SelectionUnitTests ........................... Passed 0.59 sec +67/96 Test #67: SelectionUnitTests ........................... Passed 1.49 sec test 68 Start 68: MdrunOutputTests @@ -275795,8 +275845,8 @@ 68: [----------] Global test environment set-up. 68: [----------] 1 test from MdrunTest 68: [ RUN ] MdrunTest.WritesHelp -68: [ OK ] MdrunTest.WritesHelp (50 ms) -68: [----------] 1 test from MdrunTest (54 ms total) +68: [ OK ] MdrunTest.WritesHelp (285 ms) +68: [----------] 1 test from MdrunTest (285 ms total) 68: 68: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput 68: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 @@ -275816,7 +275866,7 @@ 68: 68: 68: There were 2 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI process @@ -275829,7 +275879,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 1 steps, 0.0 ps. -68: Setting the LD random seed to -1921548299 +68: Setting the LD random seed to -7080985 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -275852,9 +275902,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.093 0.047 199.5 +68: Time: 0.117 0.059 199.7 68: (ns/day) (hour/ns) -68: Performance: 3.700 6.487 +68: Performance: 2.942 8.158 68: Reading frame 0 time 0.000 68: # Atoms 6 68: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -275869,7 +275919,7 @@ 68: Forces 0 68: Box 2 0.001 68: Checking file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0.xtc -68: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (64 ms) +68: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (117 ms) 68: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -275887,7 +275937,7 @@ 68: 68: 68: There were 2 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI process @@ -275900,7 +275950,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 1 steps, 0.0 ps. -68: Setting the LD random seed to -1745092609 +68: Setting the LD random seed to 1966847735 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -275922,13 +275972,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 17 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.243 0.121 199.9 +68: Time: 0.087 0.044 199.5 68: (ns/day) (hour/ns) -68: Performance: 1.423 16.861 +68: Performance: 3.949 6.078 68: Reading frame 0 time 0.000 68: # Atoms 6 68: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -275943,7 +275990,7 @@ 68: Forces 0 68: Box 2 0.001 68: Checking file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_1.xtc -68: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (170 ms) +68: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (60 ms) 68: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -275961,7 +276008,7 @@ 68: 68: 68: There were 2 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI process @@ -275974,7 +276021,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 1 steps, 0.0 ps. -68: Setting the LD random seed to 368705018 +68: Setting the LD random seed to -150003873 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -275997,9 +276044,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.030 0.015 198.6 +68: Time: 0.055 0.028 198.9 68: (ns/day) (hour/ns) -68: Performance: 11.484 2.090 +68: Performance: 6.248 3.841 68: Reading frame 0 time 0.000 68: # Atoms 3 68: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -276014,8 +276061,8 @@ 68: Forces 0 68: Box 2 0.001 68: Checking file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_2.xtc -68: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (29 ms) -68: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (265 ms total) +68: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (45 ms) +68: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (223 ms total) 68: 68: [----------] 2 tests from Argon12/OutputFiles 68: [ RUN ] Argon12/OutputFiles.FilesArePresent/0 @@ -276037,7 +276084,7 @@ 68: 68: 68: There were 3 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI process @@ -276069,10 +276116,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.026 0.013 198.9 +68: Time: 0.072 0.036 199.5 68: (ns/day) (hour/ns) -68: Performance: 110.906 0.216 -68: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (26 ms) +68: Performance: 40.726 0.589 +68: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (61 ms) 68: [ RUN ] Argon12/OutputFiles.FilesArePresent/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_1_input.mdp]: @@ -276092,7 +276139,7 @@ 68: 68: 68: There were 3 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI process @@ -276123,12 +276170,15 @@ 68: 68: Writing final coordinates. 68: +68: NOTE: 59 % of the run time was spent in pair search, +68: you might want to increase nstlist (this has no effect on accuracy) +68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.034 0.017 199.3 +68: Time: 0.201 0.101 199.9 68: (ns/day) (hour/ns) -68: Performance: 86.862 0.276 -68: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (28 ms) -68: [----------] 2 tests from Argon12/OutputFiles (55 ms total) +68: Performance: 14.615 1.642 +68: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (148 ms) +68: [----------] 2 tests from Argon12/OutputFiles (209 ms total) 68: 68: [----------] 3 tests from MdrunCanWrite/Trajectories 68: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 @@ -276141,7 +276191,7 @@ 68: 68: 68: There was 1 NOTE -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_Trajectories_ThatDifferInNstxout_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 10 to 40, rlist from 1.031 to 1.172 68: @@ -276155,7 +276205,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 6 steps, 0.0 ps. -68: Setting the LD random seed to -823202817 +68: Setting the LD random seed to -67668374 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -276177,14 +276227,11 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 13 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.348 0.174 199.9 +68: Time: 0.162 0.081 199.8 68: (ns/day) (hour/ns) -68: Performance: 3.476 6.904 -68: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (222 ms) +68: Performance: 7.438 3.227 +68: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (105 ms) 68: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 68: Number of degrees of freedom in T-Coupling group System is 12.00 68: @@ -276195,7 +276242,7 @@ 68: 68: 68: There was 1 NOTE -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_Trajectories_ThatDifferInNstxout_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 10 to 40, rlist from 1.031 to 1.172 68: @@ -276209,7 +276256,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 6 steps, 0.0 ps. -68: Setting the LD random seed to -415244289 +68: Setting the LD random seed to -413249413 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -276232,10 +276279,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.067 0.033 199.4 +68: Time: 0.119 0.060 199.6 68: (ns/day) (hour/ns) -68: Performance: 18.131 1.324 -68: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (47 ms) +68: Performance: 10.122 2.371 +68: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (84 ms) 68: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 68: Number of degrees of freedom in T-Coupling group System is 12.00 68: @@ -276246,7 +276293,7 @@ 68: 68: 68: There was 1 NOTE -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_Trajectories_ThatDifferInNstxout_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 10 to 40, rlist from 1.031 to 1.172 68: @@ -276260,7 +276307,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 6 steps, 0.0 ps. -68: Setting the LD random seed to 938440669 +68: Setting the LD random seed to 2036686843 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -276282,15 +276329,12 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 36 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.128 0.064 199.7 +68: Time: 0.065 0.032 199.5 68: (ns/day) (hour/ns) -68: Performance: 9.453 2.539 -68: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (110 ms) -68: [----------] 3 tests from MdrunCanWrite/Trajectories (383 ms total) +68: Performance: 18.692 1.284 +68: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (79 ms) +68: [----------] 3 tests from MdrunCanWrite/Trajectories (269 ms total) 68: 68: [----------] 3 tests from MdrunCanWrite/NptTrajectories 68: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 @@ -276303,7 +276347,7 @@ 68: 68: 68: There was 1 NOTE -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 10 to 40, rlist from 1.031 to 1.172 68: @@ -276317,7 +276361,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to -341116930 +68: Setting the LD random seed to -137888002 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -276340,10 +276384,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.032 0.016 198.7 +68: Time: 0.073 0.037 199.2 68: (ns/day) (hour/ns) -68: Performance: 16.337 1.469 -68: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (42 ms) +68: Performance: 7.036 3.411 +68: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (126 ms) 68: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 68: 68: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_1_input.mdp]: @@ -276362,7 +276406,7 @@ 68: There was 1 NOTE 68: 68: There was 1 WARNING -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 10 to 40, rlist from 1.031 to 1.172 68: @@ -276376,7 +276420,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to 1541398527 +68: Setting the LD random seed to 2067791574 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -276399,10 +276443,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.014 0.007 197.0 +68: Time: 0.072 0.036 199.4 68: (ns/day) (hour/ns) -68: Performance: 35.571 0.675 -68: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (27 ms) +68: Performance: 7.196 3.335 +68: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (111 ms) 68: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 68: Number of degrees of freedom in T-Coupling group System is 12.00 68: @@ -276413,7 +276457,7 @@ 68: 68: 68: There was 1 NOTE -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 68: Changing nstlist from 10 to 40, rlist from 1.031 to 1.172 68: @@ -276427,7 +276471,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to -805454081 +68: Setting the LD random seed to -141582345 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -276450,16 +276494,16 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.015 0.007 197.3 +68: Time: 0.127 0.063 199.7 68: (ns/day) (hour/ns) -68: Performance: 34.690 0.692 -68: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (24 ms) -68: [----------] 3 tests from MdrunCanWrite/NptTrajectories (95 ms total) +68: Performance: 4.086 5.874 +68: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (175 ms) +68: [----------] 3 tests from MdrunCanWrite/NptTrajectories (413 ms total) 68: 68: [----------] Global test environment tear-down -68: [==========] 12 tests from 5 test suites ran. (1023 ms total) +68: [==========] 12 tests from 5 test suites ran. (2216 ms total) 68: [ PASSED ] 12 tests. -68/96 Test #68: MdrunOutputTests ............................. Passed 1.38 sec +68/96 Test #68: MdrunOutputTests ............................. Passed 2.97 sec test 69 Start 69: MdrunModulesTests @@ -276472,7 +276516,7 @@ 69: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct 69: Number of degrees of freedom in T-Coupling group rest is 33.00 69: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProduct.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Using 1 MPI process 69: Using 2 OpenMP threads @@ -276497,18 +276541,18 @@ 69: Maximum force = 4.5099883e+03 on atom 3 69: Norm of force = 1.6816849e+03 69: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProduct.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -1107312644 +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -1671435329 69: 69: Generated 1 of the 1 non-bonded parameter combinations 69: 69: Excluding 1 bonded neighbours molecule type 'Argon' 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (17 ms) +69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (22 ms) 69: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation 69: Number of degrees of freedom in T-Coupling group rest is 33.00 69: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslation.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Using 1 MPI process 69: Using 2 OpenMP threads @@ -276533,20 +276577,20 @@ 69: Maximum force = 7.3954834e+03 on atom 2 69: Norm of force = 2.7825089e+03 69: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslation.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -180617 +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -67154471 69: 69: Generated 1 of the 1 non-bonded parameter combinations 69: 69: Excluding 1 bonded neighbours molecule type 'Argon' 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (10 ms) +69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (19 ms) 69: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff 69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff (0 ms) 69: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix 69: Number of degrees of freedom in T-Coupling group rest is 33.00 69: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Overriding nsteps with value passed on the command line: 4 steps 69: @@ -276573,20 +276617,20 @@ 69: Maximum force = 6.1322041e+03 on atom 2 69: Norm of force = 1.7702155e+03 69: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to -9977931 +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to -1141907855 69: 69: Generated 1 of the 1 non-bonded parameter combinations 69: 69: Excluding 1 bonded neighbours molecule type 'Argon' 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (12 ms) +69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (16 ms) 69: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff 69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff (0 ms) 69: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix 69: Number of degrees of freedom in T-Coupling group rest is 33.00 69: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Using 1 MPI process 69: Using 2 OpenMP threads @@ -276611,18 +276655,18 @@ 69: Maximum force = 4.5099883e+03 on atom 3 69: Norm of force = 1.6816849e+03 69: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -370477058 +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -1411916940 69: 69: Generated 1 of the 1 non-bonded parameter combinations 69: 69: Excluding 1 bonded neighbours molecule type 'Argon' 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (7 ms) +69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (23 ms) 69: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy 69: Number of degrees of freedom in T-Coupling group rest is 33.00 69: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectForRelativeEntropy.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Using 1 MPI process 69: Using 2 OpenMP threads @@ -276647,14 +276691,14 @@ 69: Maximum force = 6.7827656e+03 on atom 2 69: Norm of force = 1.9608866e+03 69: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectForRelativeEntropy.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -54530657 +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -234881029 69: 69: Generated 1 of the 1 non-bonded parameter combinations 69: 69: Excluding 1 bonded neighbours molecule type 'Argon' 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (7 ms) +69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (34 ms) 69: [ RUN ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch 69: [ OK ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch (0 ms) 69: [ RUN ] DensityFittingTest.CheckpointWorks @@ -276671,7 +276715,7 @@ 69: 69: 69: There were 2 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI process @@ -276684,7 +276728,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'Argon' 69: 2 steps, 0.0 ps. -69: Setting the LD random seed to -1896188417 +69: Setting the LD random seed to -67248168 69: 69: Generated 1 of the 1 non-bonded parameter combinations 69: @@ -276705,10 +276749,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.050 0.025 199.0 +69: Time: 0.087 0.043 199.4 69: (ns/day) (hour/ns) -69: Performance: 10.415 2.304 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 5.969 4.021 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Overriding nsteps with value passed on the command line: 4 steps, 0.004 ps 69: Can not increase nstlist because an NVE ensemble is used @@ -276727,12 +276771,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.059 0.030 199.3 +69: Time: 0.083 0.041 199.6 69: (ns/day) (hour/ns) -69: Performance: 14.627 1.641 +69: Performance: 10.448 2.297 69: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (70 ms) -69: [----------] 9 tests from DensityFittingTest (128 ms total) +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (159 ms) +69: [----------] 9 tests from DensityFittingTest (277 ms total) 69: 69: [----------] 4 tests from MimicTest 69: [ RUN ] MimicTest.OneQuantumMol @@ -276757,7 +276801,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI process @@ -276773,15 +276817,15 @@ 69: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 16 % of the run time was spent in pair search, +69: NOTE: 18 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 189.3 +69: Time: 0.001 0.001 186.3 69: (ns/day) (hour/ns) -69: Performance: 133.575 0.180 +69: Performance: 153.424 0.156 69: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -696548355 +69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -100680706 69: 69: Generated 10 of the 10 non-bonded parameter combinations 69: @@ -276792,7 +276836,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] MimicTest.OneQuantumMol (18 ms) +69: [ OK ] MimicTest.OneQuantumMol (61 ms) 69: [ RUN ] MimicTest.AllQuantumMol 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: @@ -276815,7 +276859,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI process @@ -276831,15 +276875,15 @@ 69: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 17 % of the run time was spent in pair search, +69: NOTE: 23 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 189.4 +69: Time: 0.001 0.000 185.7 69: (ns/day) (hour/ns) -69: Performance: 145.246 0.165 +69: Performance: 205.902 0.117 69: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1048186881 +69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -759833058 69: 69: Generated 10 of the 10 non-bonded parameter combinations 69: @@ -276850,7 +276894,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] MimicTest.AllQuantumMol (15 ms) +69: [ OK ] MimicTest.AllQuantumMol (32 ms) 69: [ RUN ] MimicTest.TwoQuantumMol 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: @@ -276873,7 +276917,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI process @@ -276889,15 +276933,15 @@ 69: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 26 % of the run time was spent in pair search, +69: NOTE: 25 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 187.5 +69: Time: 0.001 0.000 185.4 69: (ns/day) (hour/ns) -69: Performance: 179.845 0.133 +69: Performance: 211.552 0.113 69: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1411928664 +69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -705167669 69: 69: Generated 10 of the 10 non-bonded parameter combinations 69: @@ -276908,7 +276952,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] MimicTest.TwoQuantumMol (33 ms) +69: [ OK ] MimicTest.TwoQuantumMol (20 ms) 69: [ RUN ] MimicTest.BondCuts 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: @@ -276931,7 +276975,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI process @@ -276947,15 +276991,15 @@ 69: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 22 % of the run time was spent in pair search, +69: NOTE: 18 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 188.0 +69: Time: 0.001 0.001 190.0 69: (ns/day) (hour/ns) -69: Performance: 126.092 0.190 +69: Performance: 113.070 0.212 69: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -68157489 +69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1111754757 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: @@ -276974,8 +277018,8 @@ 69: Note that mdrun will redetermine rlist based on the actual pair-list setup 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] MimicTest.BondCuts (55 ms) -69: [----------] 4 tests from MimicTest (123 ms total) +69: [ OK ] MimicTest.BondCuts (131 ms) +69: [----------] 4 tests from MimicTest (245 ms total) 69: 69: [----------] 2 tests from WithIntegrator/ImdTest 69: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/0 @@ -276997,7 +277041,7 @@ 69: 69: 69: There were 2 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Changing nstlist from 10 to 25, rlist from 1.071 to 1.232 69: @@ -277014,11 +277058,11 @@ 69: IMD: Pulling from IMD remote is enabled (-imdpull). 69: IMD: Setting port for connection requests to 0. 69: IMD: Setting up incoming socket. -69: IMD: Listening for IMD connection on port 57153. +69: IMD: Listening for IMD connection on port 47789. 69: IMD: -imdwait not set, starting simulation. 69: starting mdrun 'Glycine' 69: 2 steps, 0.0 ps. -69: Setting the LD random seed to -1183926277 +69: Setting the LD random seed to 2002499579 69: 69: Generated 20503 of the 20503 non-bonded parameter combinations 69: @@ -277041,10 +277085,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.045 0.022 199.0 +69: Time: 0.092 0.046 199.5 69: (ns/day) (hour/ns) -69: Performance: 23.176 1.036 -69: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (250 ms) +69: Performance: 11.257 2.132 +69: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (392 ms) 69: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_1_input.mdp]: @@ -277063,7 +277107,7 @@ 69: 69: 69: There were 2 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 69: Using 1 MPI process 69: Using 2 OpenMP threads @@ -277078,7 +277122,7 @@ 69: IMD: Pulling from IMD remote is enabled (-imdpull). 69: IMD: Setting port for connection requests to 0. 69: IMD: Setting up incoming socket. -69: IMD: Listening for IMD connection on port 53155. +69: IMD: Listening for IMD connection on port 42777. 69: IMD: -imdwait not set, starting simulation. 69: 69: Steepest Descents: @@ -277094,7 +277138,7 @@ 69: Potential Energy = 1.1977064e+03 69: Maximum force = 1.7794877e+04 on atom 9 69: Norm of force = 7.8732901e+03 -69: Setting the LD random seed to 1543493471 +69: Setting the LD random seed to 2080367487 69: 69: Generated 20503 of the 20503 non-bonded parameter combinations 69: @@ -277103,13 +277147,13 @@ 69: Excluding 3 bonded neighbours molecule type 'Glycine' 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (107 ms) -69: [----------] 2 tests from WithIntegrator/ImdTest (358 ms total) +69: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (324 ms) +69: [----------] 2 tests from WithIntegrator/ImdTest (716 ms total) 69: 69: [----------] Global test environment tear-down -69: [==========] 15 tests from 3 test suites ran. (785 ms total) +69: [==========] 15 tests from 3 test suites ran. (2136 ms total) 69: [ PASSED ] 15 tests. -69/96 Test #69: MdrunModulesTests ............................ Passed 1.18 sec +69/96 Test #69: MdrunModulesTests ............................ Passed 2.86 sec test 70 Start 70: MdrunIOTests @@ -277140,7 +277184,7 @@ 70: 70: 70: There were 3 NOTEs -70: Setting the LD random seed to -541618178 +70: Setting the LD random seed to 2130235383 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -277159,7 +277203,7 @@ 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] GromppTest.EmptyMdpFileWorks (5 ms) +70: [ OK ] GromppTest.EmptyMdpFileWorks (18 ms) 70: [ RUN ] GromppTest.SimulatedAnnealingWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorks_input.mdp]: @@ -277187,7 +277231,7 @@ 70: 70: 70: There were 3 NOTEs -70: Setting the LD random seed to -672137297 +70: Setting the LD random seed to -22876170 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -277206,7 +277250,7 @@ 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] GromppTest.SimulatedAnnealingWorks (12 ms) +70: [ OK ] GromppTest.SimulatedAnnealingWorks (17 ms) 70: [ RUN ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorksWithMultipleGroups_input.mdp]: @@ -277240,7 +277284,7 @@ 70: 70: 70: There were 3 NOTEs -70: Setting the LD random seed to -738202243 +70: Setting the LD random seed to 1065220031 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -277259,7 +277303,7 @@ 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (13 ms) +70: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (30 ms) 70: [ RUN ] GromppTest.DeathTestHandlesNoMaxwarnError 70: [ OK ] GromppTest.DeathTestHandlesNoMaxwarnError (0 ms) 70: [ RUN ] GromppTest.HandlesMaxwarn @@ -277285,7 +277329,7 @@ 70: There were 2 NOTEs 70: 70: There was 1 WARNING -70: Setting the LD random seed to 268303614 +70: Setting the LD random seed to -1235760658 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -277304,9 +277348,9 @@ 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] GromppTest.HandlesMaxwarn (8 ms) +70: [ OK ] GromppTest.HandlesMaxwarn (17 ms) 70: [ RUN ] GromppTest.MaxwarnShouldBePositive -70: [ OK ] GromppTest.MaxwarnShouldBePositive (0 ms) +70: [ OK ] GromppTest.MaxwarnShouldBePositive (13 ms) 70: [ RUN ] GromppTest.ValidTransformationCoord 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/GromppTest_ValidTransformationCoord_input.mdp]: @@ -277335,7 +277379,7 @@ 70: 2 3 2 0.613 nm 0.000 nm 70: 70: There were 3 NOTEs -70: Setting the LD random seed to -831818409 +70: Setting the LD random seed to -4743298 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -277354,7 +277398,7 @@ 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] GromppTest.ValidTransformationCoord (18 ms) +70: [ OK ] GromppTest.ValidTransformationCoord (31 ms) 70: [ RUN ] GromppTest.InvalidTransformationCoord 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/GromppTest_InvalidTransformationCoord_input.mdp]: @@ -277380,7 +277424,7 @@ 70: 1 3 5 70: 2 3 2 0.613 nm 0.000 nm 70: 1 3 5 -70: 2 3 2 Setting the LD random seed to 1943660415 +70: 2 3 2 Setting the LD random seed to -139468895 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -277397,10 +277441,10 @@ 70: Set rlist, assuming 4x4 atom pair-list, to 1.072 nm, buffer size 0.072 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup -70: [ OK ] GromppTest.InvalidTransformationCoord (12 ms) +70: [ OK ] GromppTest.InvalidTransformationCoord (39 ms) 70: [ RUN ] GromppTest.RejectCRescaleAndAnisotropic 70: [ OK ] GromppTest.RejectCRescaleAndAnisotropic (0 ms) -70: [----------] 9 tests from GromppTest (77 ms total) +70: [----------] 9 tests from GromppTest (168 ms total) 70: 70: [----------] 6 tests from MdrunTerminationTest 70: [ RUN ] MdrunTerminationTest.CheckpointRestartAppendsByDefault @@ -277414,7 +277458,7 @@ 70: 70: 70: There was 1 NOTE -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 70: @@ -277428,7 +277472,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 2 steps, 0.0 ps. -70: Setting the LD random seed to -75802673 +70: Setting the LD random seed to 2009062765 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -277450,16 +277494,13 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 39 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.228 0.114 199.9 +70: Time: 0.135 0.068 199.7 70: (ns/day) (hour/ns) -70: Performance: 2.273 10.560 +70: Performance: 3.824 6.276 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Setting nsteps to 4 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 70: @@ -277494,10 +277535,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.020 0.010 198.6 +70: Time: 0.090 0.045 199.5 70: (ns/day) (hour/ns) -70: Performance: 25.409 0.945 -70: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (216 ms) +70: Performance: 5.740 4.181 +70: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (213 ms) 70: [ RUN ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -277509,7 +277550,7 @@ 70: 70: 70: There was 1 NOTE -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 10 to 1, rlist from 1.032 to 1 70: @@ -277524,8 +277565,8 @@ 70: starting mdrun 'spc2' 70: 100 steps, 0.1 ps. 70: -70: Step 2: Run time exceeded 0.000 hours, will terminate the run within 200 steps -70: Setting the LD random seed to -1879057293 +70: Step 3: Run time exceeded 0.000 hours, will terminate the run within 200 steps +70: Setting the LD random seed to -805614146 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -277548,12 +277589,12 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.073 0.037 199.5 +70: Time: 0.093 0.047 199.5 70: (ns/day) (hour/ns) -70: Performance: 237.628 0.101 +70: Performance: 186.525 0.129 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Setting nsteps to 102 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 70: @@ -277587,11 +277628,14 @@ 70: 70: Writing final coordinates. 70: +70: NOTE: 30 % of the run time was spent in pair search, +70: you might want to increase nstlist (this has no effect on accuracy) +70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.015 0.007 198.0 +70: Time: 0.027 0.014 198.8 70: (ns/day) (hour/ns) -70: Performance: 35.327 0.679 -70: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (68 ms) +70: Performance: 18.766 1.279 +70: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (97 ms) 70: [ RUN ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -277603,7 +277647,7 @@ 70: 70: 70: There was 1 NOTE -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 70: @@ -277617,7 +277661,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 2 steps, 0.0 ps. -70: Setting the LD random seed to -1343597341 +70: Setting the LD random seed to -805438470 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -277640,12 +277684,12 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.033 0.016 198.7 +70: Time: 0.048 0.024 198.8 70: (ns/day) (hour/ns) -70: Performance: 15.846 1.515 +70: Performance: 10.695 2.244 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Setting nsteps to 4 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 70: @@ -277680,12 +277724,12 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.039 0.020 199.4 +70: Time: 0.042 0.021 199.4 70: (ns/day) (hour/ns) -70: Performance: 13.218 1.816 +70: Performance: 12.350 1.943 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Setting nsteps to 6 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 70: @@ -277720,12 +277764,12 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.043 0.021 199.3 +70: Time: 0.030 0.015 199.1 70: (ns/day) (hour/ns) -70: Performance: 12.073 1.988 +70: Performance: 17.480 1.373 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Setting nsteps to 8 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 70: @@ -277760,10 +277804,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.061 0.031 199.5 +70: Time: 0.048 0.024 199.4 70: (ns/day) (hour/ns) -70: Performance: 8.484 2.829 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 10.862 2.210 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 70: @@ -277778,14 +277822,14 @@ 70: starting mdrun 'spc2' 70: 8 steps, 0.0 ps (continuing from step 8, 0.0 ps). 70: -70: NOTE: 32 % of the run time was spent in pair search, +70: NOTE: 24 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.000 178.5 +70: Time: 0.000 0.000 175.1 70: (ns/day) (hour/ns) -70: Performance: 272.677 0.088 -70: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (154 ms) +70: Performance: 331.250 0.072 +70: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (144 ms) 70: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -277797,7 +277841,7 @@ 70: 70: 70: There was 1 NOTE -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 70: @@ -277811,7 +277855,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 2 steps, 0.0 ps. -70: Setting the LD random seed to -48272002 +70: Setting the LD random seed to -434389505 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -277834,12 +277878,12 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.046 0.023 199.1 +70: Time: 0.049 0.025 199.1 70: (ns/day) (hour/ns) -70: Performance: 11.245 2.134 +70: Performance: 10.578 2.269 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Setting nsteps to 4 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 70: @@ -277874,10 +277918,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.063 0.032 199.3 +70: Time: 0.048 0.024 199.1 70: (ns/day) (hour/ns) -70: Performance: 13.661 1.757 -70: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (124 ms) +70: Performance: 17.917 1.340 +70: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (84 ms) 70: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -277889,7 +277933,7 @@ 70: 70: 70: There was 1 NOTE -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 70: @@ -277903,7 +277947,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 2 steps, 0.0 ps. -70: Setting the LD random seed to -1350566918 +70: Setting the LD random seed to 1858046823 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -277926,9 +277970,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.030 0.015 198.9 +70: Time: 0.067 0.034 199.4 70: (ns/day) (hour/ns) -70: Performance: 17.035 1.409 +70: Performance: 7.729 3.105 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Setting nsteps to 4 70: Input file: @@ -277948,7 +277992,7 @@ 70: Run end step 4 70: Run end time 0.004 ps 70: -70: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (57 ms) +70: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (71 ms) 70: [ RUN ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -277960,7 +278004,7 @@ 70: 70: 70: There was 1 NOTE -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 70: @@ -277974,7 +278018,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 2 steps, 0.0 ps. -70: Setting the LD random seed to -637604177 +70: Setting the LD random seed to -1082590241 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -277997,12 +278041,12 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.039 0.019 199.0 +70: Time: 0.173 0.087 199.7 70: (ns/day) (hour/ns) -70: Performance: 13.317 1.802 +70: Performance: 2.990 8.026 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Setting nsteps to 4 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 70: @@ -278037,11 +278081,11 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.025 0.012 198.9 +70: Time: 0.120 0.060 199.5 70: (ns/day) (hour/ns) -70: Performance: 20.923 1.147 -70: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (80 ms) -70: [----------] 6 tests from MdrunTerminationTest (708 ms total) +70: Performance: 4.323 5.551 +70: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (254 ms) +70: [----------] 6 tests from MdrunTerminationTest (865 ms total) 70: 70: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks 70: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 @@ -278071,7 +278115,7 @@ 70: 70: 70: There were 4 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -278105,13 +278149,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.042 0.021 199.3 +70: Time: 0.065 0.032 199.5 70: (ns/day) (hour/ns) -70: Performance: 70.387 0.341 +70: Performance: 45.337 0.529 70: trr version: GMX_trn_file (single precision) 70: 70: -70: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (34 ms) +70: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (53 ms) 70: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_1_input.mdp]: @@ -278139,7 +278183,7 @@ 70: 70: 70: There were 4 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -278173,13 +278217,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.021 0.010 198.9 +70: Time: 0.066 0.033 199.6 70: (ns/day) (hour/ns) -70: Performance: 140.147 0.171 +70: Performance: 44.473 0.540 70: 70: -70: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (45 ms) -70: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (79 ms total) +70: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (128 ms) +70: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (182 ms total) 70: 70: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -278219,7 +278263,7 @@ 70: 70: 70: There were 3 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -278266,10 +278310,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.056 0.028 199.3 +70: Time: 0.063 0.032 199.4 70: (ns/day) (hour/ns) -70: Performance: 52.243 0.459 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 46.507 0.516 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -278286,10 +278330,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.064 0.032 199.3 +70: Time: 0.091 0.046 199.7 70: (ns/day) (hour/ns) -70: Performance: 24.398 0.984 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 16.994 1.412 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -278306,13 +278350,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.039 0.019 198.9 +70: Time: 0.085 0.042 199.6 70: (ns/day) (hour/ns) -70: Performance: 40.157 0.598 +70: Performance: 18.347 1.308 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (128 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (150 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -278350,7 +278394,7 @@ 70: 70: 70: There were 3 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -278397,10 +278441,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.032 0.016 198.8 +70: Time: 0.079 0.040 199.4 70: (ns/day) (hour/ns) -70: Performance: 90.525 0.265 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 36.846 0.651 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -278417,10 +278461,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.035 0.017 199.0 +70: Time: 0.185 0.093 199.7 70: (ns/day) (hour/ns) -70: Performance: 44.505 0.539 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 8.376 2.865 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -278437,13 +278481,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.039 0.020 199.0 +70: Time: 0.137 0.069 199.6 70: (ns/day) (hour/ns) -70: Performance: 39.565 0.607 +70: Performance: 11.332 2.118 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (112 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (327 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -278481,7 +278525,7 @@ 70: 70: 70: There were 3 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -278527,11 +278571,14 @@ 70: 70: Writing final coordinates. 70: +70: NOTE: 65 % of the run time was spent in pair search, +70: you might want to increase nstlist (this has no effect on accuracy) +70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.019 0.010 198.8 +70: Time: 0.282 0.141 199.9 70: (ns/day) (hour/ns) -70: Performance: 150.582 0.159 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 10.424 2.302 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -278548,10 +278595,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.031 0.016 199.3 +70: Time: 0.085 0.042 199.6 70: (ns/day) (hour/ns) -70: Performance: 49.499 0.485 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 18.326 1.310 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -278568,13 +278615,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.031 0.016 198.8 +70: Time: 0.050 0.025 199.1 70: (ns/day) (hour/ns) -70: Performance: 49.867 0.481 +70: Performance: 30.859 0.778 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (88 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (240 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -278612,7 +278659,7 @@ 70: 70: 70: There were 3 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -278659,10 +278706,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.039 0.020 199.4 +70: Time: 0.058 0.029 199.5 70: (ns/day) (hour/ns) -70: Performance: 74.480 0.322 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 50.882 0.472 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -278678,14 +278725,14 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 43 % of the run time was spent in pair search, +70: NOTE: 11 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.057 0.028 199.6 +70: Time: 0.132 0.066 199.6 70: (ns/day) (hour/ns) -70: Performance: 27.297 0.879 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 11.762 2.041 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -278702,13 +278749,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.023 0.012 198.5 +70: Time: 0.066 0.033 199.4 70: (ns/day) (hour/ns) -70: Performance: 65.991 0.364 +70: Performance: 23.450 1.023 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (136 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (207 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -278736,7 +278783,7 @@ 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: There were 2 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -278778,10 +278825,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.030 0.015 199.0 +70: Time: 0.080 0.040 199.5 70: (ns/day) (hour/ns) -70: Performance: 97.452 0.246 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 36.556 0.657 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -278797,10 +278844,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.038 0.019 199.1 +70: Time: 0.060 0.030 199.6 70: (ns/day) (hour/ns) -70: Performance: 40.384 0.594 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 26.008 0.923 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -278816,13 +278863,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.023 0.011 198.5 +70: Time: 0.065 0.033 199.0 70: (ns/day) (hour/ns) -70: Performance: 68.242 0.352 +70: Performance: 23.903 1.004 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (131 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (136 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -278850,7 +278897,7 @@ 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: There were 2 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.709 to 0.733 70: @@ -278894,10 +278941,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.030 0.015 198.8 +70: Time: 0.063 0.032 199.2 70: (ns/day) (hour/ns) -70: Performance: 96.619 0.248 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 46.481 0.516 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.709 to 0.733 70: @@ -278915,10 +278962,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.038 0.019 199.1 +70: Time: 0.063 0.032 199.4 70: (ns/day) (hour/ns) -70: Performance: 40.292 0.596 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 24.509 0.979 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.709 to 0.733 70: @@ -278936,13 +278983,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.058 0.029 199.3 +70: Time: 0.064 0.032 199.3 70: (ns/day) (hour/ns) -70: Performance: 26.864 0.893 +70: Performance: 24.262 0.989 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (99 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (190 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -278970,7 +279017,7 @@ 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: There were 2 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -279016,10 +279063,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.079 0.040 199.5 +70: Time: 0.055 0.028 199.4 70: (ns/day) (hour/ns) -70: Performance: 36.964 0.649 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 53.117 0.452 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -279035,10 +279082,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.027 0.014 199.0 +70: Time: 0.081 0.041 199.5 70: (ns/day) (hour/ns) -70: Performance: 56.847 0.422 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 19.105 1.256 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -279053,14 +279100,17 @@ 70: 70: Writing final coordinates. 70: +70: NOTE: 71 % of the run time was spent in pair search, +70: you might want to increase nstlist (this has no effect on accuracy) +70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.029 0.015 199.0 +70: Time: 0.362 0.181 199.9 70: (ns/day) (hour/ns) -70: Performance: 53.011 0.453 +70: Performance: 4.299 5.583 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (127 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (284 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -279088,7 +279138,7 @@ 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: There were 2 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 70: @@ -279136,10 +279186,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.039 0.020 199.1 +70: Time: 0.031 0.016 198.9 70: (ns/day) (hour/ns) -70: Performance: 74.375 0.323 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 93.221 0.257 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 70: @@ -279157,10 +279207,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.028 0.014 199.1 +70: Time: 0.039 0.020 199.2 70: (ns/day) (hour/ns) -70: Performance: 54.852 0.438 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 39.360 0.610 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 70: @@ -279178,13 +279228,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.047 0.023 199.3 +70: Time: 0.073 0.036 199.4 70: (ns/day) (hour/ns) -70: Performance: 33.156 0.724 +70: Performance: 21.311 1.126 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (108 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (95 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: @@ -279238,7 +279288,7 @@ 70: 70: 70: There were 4 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -279289,10 +279339,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.042 0.021 199.0 +70: Time: 0.048 0.024 199.2 70: (ns/day) (hour/ns) -70: Performance: 69.174 0.347 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 60.525 0.397 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -279309,10 +279359,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.034 0.017 198.8 +70: Time: 0.042 0.021 199.0 70: (ns/day) (hour/ns) -70: Performance: 45.734 0.525 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 37.140 0.646 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -279329,13 +279379,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.019 0.010 198.4 +70: Time: 0.243 0.122 199.8 70: (ns/day) (hour/ns) -70: Performance: 80.864 0.297 +70: Performance: 6.387 3.758 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (103 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (204 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: @@ -279389,7 +279439,7 @@ 70: 70: 70: There were 4 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -279440,10 +279490,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 1.637 0.819 200.0 +70: Time: 0.088 0.044 199.3 70: (ns/day) (hour/ns) -70: Performance: 1.794 13.376 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 33.166 0.724 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -279460,10 +279510,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.023 0.012 198.3 +70: Time: 0.177 0.089 199.7 70: (ns/day) (hour/ns) -70: Performance: 67.388 0.356 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 8.750 2.743 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -279480,13 +279530,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.093 0.047 199.4 +70: Time: 0.127 0.064 199.4 70: (ns/day) (hour/ns) -70: Performance: 16.688 1.438 +70: Performance: 12.197 1.968 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (965 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (364 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: @@ -279540,7 +279590,7 @@ 70: 70: 70: There were 4 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -279590,11 +279640,14 @@ 70: 70: Writing final coordinates. 70: +70: NOTE: 13 % of the run time was spent in pair search, +70: you might want to increase nstlist (this has no effect on accuracy) +70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.031 0.016 199.2 +70: Time: 0.192 0.096 199.8 70: (ns/day) (hour/ns) -70: Performance: 93.821 0.256 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 15.312 1.567 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -279611,10 +279664,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.034 0.017 199.3 +70: Time: 0.355 0.178 199.9 70: (ns/day) (hour/ns) -70: Performance: 45.786 0.524 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 4.373 5.488 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -279630,17 +279683,14 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 16 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 1.064 0.532 200.0 +70: Time: 0.070 0.035 199.4 70: (ns/day) (hour/ns) -70: Performance: 1.461 16.423 +70: Performance: 22.306 1.076 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (655 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (363 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: @@ -279694,7 +279744,7 @@ 70: 70: 70: There were 4 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -279745,10 +279795,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.040 0.020 199.5 +70: Time: 0.065 0.033 199.6 70: (ns/day) (hour/ns) -70: Performance: 73.739 0.325 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 45.080 0.532 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -279765,10 +279815,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.076 0.038 199.7 +70: Time: 0.081 0.041 199.7 70: (ns/day) (hour/ns) -70: Performance: 20.553 1.168 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 19.107 1.256 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -279784,14 +279834,17 @@ 70: 70: Writing final coordinates. 70: +70: NOTE: 21 % of the run time was spent in pair search, +70: you might want to increase nstlist (this has no effect on accuracy) +70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.066 0.033 199.5 +70: Time: 0.161 0.081 199.7 70: (ns/day) (hour/ns) -70: Performance: 23.660 1.014 +70: Performance: 9.641 2.489 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (135 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (304 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_input.mdp]: @@ -279833,7 +279886,7 @@ 70: 70: 70: There were 3 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -279879,10 +279932,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.033 0.017 199.0 +70: Time: 0.057 0.028 199.4 70: (ns/day) (hour/ns) -70: Performance: 88.981 0.270 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 51.592 0.465 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -279898,10 +279951,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.024 0.012 198.7 +70: Time: 0.074 0.037 199.6 70: (ns/day) (hour/ns) -70: Performance: 65.638 0.366 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 21.045 1.140 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -279917,13 +279970,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.026 0.013 198.8 +70: Time: 0.073 0.036 198.9 70: (ns/day) (hour/ns) -70: Performance: 59.526 0.403 +70: Performance: 21.317 1.126 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (67 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (181 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_input.mdp]: @@ -279965,7 +280018,7 @@ 70: 70: 70: There were 3 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.73 to 0.811 70: @@ -280013,10 +280066,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.030 0.015 198.9 +70: Time: 0.072 0.036 199.5 70: (ns/day) (hour/ns) -70: Performance: 97.395 0.246 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 40.884 0.587 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.73 to 0.811 70: @@ -280034,10 +280087,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.067 0.034 199.4 +70: Time: 0.067 0.033 199.4 70: (ns/day) (hour/ns) -70: Performance: 23.210 1.034 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 23.239 1.033 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.73 to 0.811 70: @@ -280055,13 +280108,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.036 0.020 179.7 +70: Time: 0.071 0.036 199.4 70: (ns/day) (hour/ns) -70: Performance: 38.641 0.621 +70: Performance: 21.748 1.104 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (126 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (191 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_input.mdp]: @@ -280103,7 +280156,7 @@ 70: 70: 70: There were 3 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -280153,10 +280206,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.029 0.014 199.0 +70: Time: 0.106 0.053 199.7 70: (ns/day) (hour/ns) -70: Performance: 102.256 0.235 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 27.774 0.864 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -280172,10 +280225,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.018 0.009 198.5 +70: Time: 0.306 0.153 199.8 70: (ns/day) (hour/ns) -70: Performance: 83.716 0.287 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 5.086 4.719 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -280191,13 +280244,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.038 0.019 199.0 +70: Time: 0.061 0.031 199.0 70: (ns/day) (hour/ns) -70: Performance: 40.287 0.596 +70: Performance: 25.409 0.945 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (93 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (273 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_input.mdp]: @@ -280239,7 +280292,7 @@ 70: 70: 70: There were 3 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 25, rlist from 0.752 to 0.89 70: @@ -280291,10 +280344,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.022 0.011 198.2 +70: Time: 0.102 0.051 199.6 70: (ns/day) (hour/ns) -70: Performance: 133.717 0.179 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 28.770 0.834 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 25, rlist from 0.752 to 0.89 70: @@ -280311,14 +280364,11 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 31 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.275 0.138 199.8 +70: Time: 0.095 0.048 199.6 70: (ns/day) (hour/ns) -70: Performance: 5.647 4.250 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 16.295 1.473 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 25, rlist from 0.752 to 0.89 70: @@ -280336,13 +280386,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 1.183 0.592 200.0 +70: Time: 0.096 0.048 199.6 70: (ns/day) (hour/ns) -70: Performance: 1.314 18.260 +70: Performance: 16.093 1.491 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (887 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (229 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_input.mdp]: @@ -280420,7 +280470,7 @@ 70: 70: 70: There were 6 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Update groups can not be used for this system because an incompatible virtual site type is used @@ -280492,14 +280542,11 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 20 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.471 0.236 199.9 +70: Time: 0.047 0.024 199.1 70: (ns/day) (hour/ns) -70: Performance: 6.231 3.852 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 62.313 0.385 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Update groups can not be used for this system because an incompatible virtual site type is used @@ -280517,14 +280564,11 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 16 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.346 0.173 199.9 +70: Time: 0.113 0.057 199.6 70: (ns/day) (hour/ns) -70: Performance: 4.498 5.336 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 13.696 1.752 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Update groups can not be used for this system because an incompatible virtual site type is used @@ -280543,13 +280587,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.306 0.153 199.8 +70: Time: 0.163 0.082 199.7 70: (ns/day) (hour/ns) -70: Performance: 5.085 4.720 +70: Performance: 9.507 2.524 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (1142 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (264 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_input.mdp]: @@ -280627,7 +280671,7 @@ 70: 70: 70: There were 6 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Update groups can not be used for this system because an incompatible virtual site type is used @@ -280700,10 +280744,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.042 0.021 198.8 +70: Time: 0.056 0.028 199.3 70: (ns/day) (hour/ns) -70: Performance: 69.213 0.347 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 52.477 0.457 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Update groups can not be used for this system because an incompatible virtual site type is used @@ -280721,11 +280765,14 @@ 70: 70: Writing final coordinates. 70: +70: NOTE: 32 % of the run time was spent in pair search, +70: you might want to increase nstlist (this has no effect on accuracy) +70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.283 0.142 199.8 +70: Time: 0.051 0.025 199.3 70: (ns/day) (hour/ns) -70: Performance: 5.485 4.375 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 30.672 0.782 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Update groups can not be used for this system because an incompatible virtual site type is used @@ -280744,13 +280791,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.195 0.097 199.7 +70: Time: 0.063 0.032 199.2 70: (ns/day) (hour/ns) -70: Performance: 7.982 3.007 +70: Performance: 24.522 0.979 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (363 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (255 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_input.mdp]: @@ -280828,7 +280875,7 @@ 70: 70: 70: There were 6 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Update groups can not be used for this system because an incompatible virtual site type is used @@ -280900,11 +280947,14 @@ 70: 70: Writing final coordinates. 70: +70: NOTE: 46 % of the run time was spent in pair search, +70: you might want to increase nstlist (this has no effect on accuracy) +70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.033 0.016 198.8 +70: Time: 0.191 0.096 199.7 70: (ns/day) (hour/ns) -70: Performance: 89.375 0.269 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 15.361 1.562 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Update groups can not be used for this system because an incompatible virtual site type is used @@ -280923,10 +280973,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.029 0.015 198.6 +70: Time: 0.113 0.056 199.5 70: (ns/day) (hour/ns) -70: Performance: 53.438 0.449 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 13.775 1.742 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Update groups can not be used for this system because an incompatible virtual site type is used @@ -280945,13 +280995,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.136 0.068 199.6 +70: Time: 0.066 0.033 199.3 70: (ns/day) (hour/ns) -70: Performance: 11.403 2.105 +70: Performance: 23.327 1.029 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (259 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (483 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_input.mdp]: @@ -281029,7 +281079,7 @@ 70: 70: 70: There were 6 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Update groups can not be used for this system because an incompatible virtual site type is used @@ -281102,10 +281152,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.048 0.024 199.2 +70: Time: 0.138 0.069 199.6 70: (ns/day) (hour/ns) -70: Performance: 60.354 0.398 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 21.278 1.128 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Update groups can not be used for this system because an incompatible virtual site type is used @@ -281124,10 +281174,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.203 0.101 199.7 +70: Time: 0.070 0.035 199.2 70: (ns/day) (hour/ns) -70: Performance: 7.666 3.131 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 22.188 1.082 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Update groups can not be used for this system because an incompatible virtual site type is used @@ -281145,17 +281195,14 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 20 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.461 0.230 199.9 +70: Time: 0.291 0.146 199.8 70: (ns/day) (hour/ns) -70: Performance: 3.374 7.114 +70: Performance: 5.340 4.494 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (593 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (415 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_input.mdp]: @@ -281221,7 +281268,7 @@ 70: 70: 70: There were 5 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Update groups can not be used for this system because an incompatible virtual site type is used 70: @@ -281289,10 +281336,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.391 0.195 199.9 +70: Time: 0.079 0.040 199.4 70: (ns/day) (hour/ns) -70: Performance: 7.513 3.194 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 37.062 0.648 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Update groups can not be used for this system because an incompatible virtual site type is used 70: @@ -281310,10 +281357,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.726 0.363 200.0 +70: Time: 0.072 0.036 199.4 70: (ns/day) (hour/ns) -70: Performance: 2.141 11.209 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 21.606 1.111 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Update groups can not be used for this system because an incompatible virtual site type is used 70: @@ -281330,17 +281377,14 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 29 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.098 0.049 199.6 +70: Time: 0.115 0.058 199.5 70: (ns/day) (hour/ns) -70: Performance: 15.861 1.513 +70: Performance: 13.448 1.785 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (1066 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (701 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_input.mdp]: @@ -281406,7 +281450,7 @@ 70: 70: 70: There were 5 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 80, rlist from 0.741 to 0.841 70: @@ -281476,10 +281520,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.195 0.098 199.7 +70: Time: 0.087 0.044 199.5 70: (ns/day) (hour/ns) -70: Performance: 15.061 1.594 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 33.552 0.715 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 80, rlist from 0.741 to 0.841 70: @@ -281499,10 +281543,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.033 0.016 198.8 +70: Time: 0.095 0.047 199.6 70: (ns/day) (hour/ns) -70: Performance: 47.235 0.508 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 16.395 1.464 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 80, rlist from 0.741 to 0.841 70: @@ -281522,13 +281566,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.311 0.156 199.8 +70: Time: 0.074 0.037 199.5 70: (ns/day) (hour/ns) -70: Performance: 4.998 4.802 +70: Performance: 20.870 1.150 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (556 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (1876 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_input.mdp]: @@ -281594,7 +281638,7 @@ 70: 70: 70: There were 5 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Update groups can not be used for this system because an incompatible virtual site type is used 70: @@ -281666,10 +281710,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.424 0.212 199.9 +70: Time: 0.118 0.059 199.6 70: (ns/day) (hour/ns) -70: Performance: 6.930 3.463 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 24.790 0.968 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Update groups can not be used for this system because an incompatible virtual site type is used 70: @@ -281687,10 +281731,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.030 0.015 198.8 +70: Time: 0.095 0.047 199.5 70: (ns/day) (hour/ns) -70: Performance: 52.089 0.461 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 16.412 1.462 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Update groups can not be used for this system because an incompatible virtual site type is used 70: @@ -281708,13 +281752,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.295 0.148 199.8 +70: Time: 0.143 0.072 199.7 70: (ns/day) (hour/ns) -70: Performance: 5.268 4.556 +70: Performance: 10.852 2.212 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (524 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (438 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_input.mdp]: @@ -281780,7 +281824,7 @@ 70: 70: 70: There were 5 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 25, rlist from 0.724 to 0.793 70: @@ -281853,14 +281897,11 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 13 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.443 0.222 199.9 +70: Time: 0.119 0.060 199.6 70: (ns/day) (hour/ns) -70: Performance: 6.622 3.624 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 24.573 0.977 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 25, rlist from 0.724 to 0.793 70: @@ -281879,14 +281920,11 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 32 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.130 0.065 199.6 +70: Time: 0.231 0.115 199.8 70: (ns/day) (hour/ns) -70: Performance: 11.972 2.005 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 6.735 3.564 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 25, rlist from 0.724 to 0.793 70: @@ -281906,14 +281944,14 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.030 0.015 198.8 +70: Time: 0.357 0.179 199.9 70: (ns/day) (hour/ns) -70: Performance: 51.667 0.465 +70: Performance: 4.350 5.517 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (785 ms) -70: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (9267 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (1131 ms) +70: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (9313 ms total) 70: 70: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact 70: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -281969,7 +282007,7 @@ 70: 70: 70: There were 4 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -282032,10 +282070,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.160 0.080 199.6 +70: Time: 0.390 0.195 199.8 70: (ns/day) (hour/ns) -70: Performance: 18.346 1.308 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 7.517 3.193 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -282051,14 +282089,11 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 10 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.554 0.278 199.6 +70: Time: 0.120 0.061 198.1 70: (ns/day) (hour/ns) -70: Performance: 2.801 8.570 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 12.835 1.870 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -282075,13 +282110,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.040 0.020 198.5 +70: Time: 0.150 0.075 199.6 70: (ns/day) (hour/ns) -70: Performance: 38.475 0.624 +70: Performance: 10.361 2.316 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (614 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (661 ms) 70: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -282135,7 +282170,7 @@ 70: 70: 70: There were 4 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -282198,10 +282233,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.032 0.016 198.2 +70: Time: 0.094 0.047 199.4 70: (ns/day) (hour/ns) -70: Performance: 90.586 0.265 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 31.281 0.767 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -282218,10 +282253,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.071 0.036 198.7 +70: Time: 0.112 0.056 198.3 70: (ns/day) (hour/ns) -70: Performance: 21.837 1.099 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 13.787 1.741 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -282238,13 +282273,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.070 0.035 199.2 +70: Time: 0.285 0.143 199.7 70: (ns/day) (hour/ns) -70: Performance: 22.009 1.090 +70: Performance: 5.445 4.408 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (243 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (403 ms) 70: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -282298,7 +282333,7 @@ 70: 70: 70: There were 4 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -282360,11 +282395,14 @@ 70: 70: Writing final coordinates. 70: +70: NOTE: 24 % of the run time was spent in pair search, +70: you might want to increase nstlist (this has no effect on accuracy) +70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.063 0.031 199.6 +70: Time: 0.608 0.304 199.9 70: (ns/day) (hour/ns) -70: Performance: 46.899 0.512 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 4.829 4.970 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -282380,11 +282418,14 @@ 70: 70: Writing final coordinates. 70: +70: NOTE: 15 % of the run time was spent in pair search, +70: you might want to increase nstlist (this has no effect on accuracy) +70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.055 0.028 199.5 +70: Time: 1.050 0.525 200.0 70: (ns/day) (hour/ns) -70: Performance: 28.206 0.851 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 1.481 16.202 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -282400,14 +282441,17 @@ 70: 70: Writing final coordinates. 70: +70: NOTE: 10 % of the run time was spent in pair search, +70: you might want to increase nstlist (this has no effect on accuracy) +70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.038 0.019 198.6 +70: Time: 0.156 0.078 199.6 70: (ns/day) (hour/ns) -70: Performance: 40.931 0.586 +70: Performance: 9.940 2.414 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (184 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (1221 ms) 70: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -282461,7 +282505,7 @@ 70: 70: 70: There were 4 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -282523,11 +282567,14 @@ 70: 70: Writing final coordinates. 70: +70: NOTE: 56 % of the run time was spent in pair search, +70: you might want to increase nstlist (this has no effect on accuracy) +70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.050 0.025 199.5 +70: Time: 0.309 0.154 199.9 70: (ns/day) (hour/ns) -70: Performance: 58.072 0.413 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 9.507 2.524 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -282543,11 +282590,14 @@ 70: 70: Writing final coordinates. 70: +70: NOTE: 16 % of the run time was spent in pair search, +70: you might want to increase nstlist (this has no effect on accuracy) +70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.073 0.037 199.6 +70: Time: 0.153 0.076 199.8 70: (ns/day) (hour/ns) -70: Performance: 21.256 1.129 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 10.181 2.357 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -282564,13 +282614,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.050 0.025 198.9 +70: Time: 0.119 0.060 199.5 70: (ns/day) (hour/ns) -70: Performance: 30.999 0.774 +70: Performance: 13.031 1.842 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (165 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (568 ms) 70: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -282612,7 +282662,7 @@ 70: 70: 70: There were 3 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -282670,10 +282720,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.147 0.074 199.6 +70: Time: 0.113 0.056 199.5 70: (ns/day) (hour/ns) -70: Performance: 19.900 1.206 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 26.041 0.922 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -282688,14 +282738,11 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 15 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 1.241 0.621 199.9 +70: Time: 0.126 0.063 199.4 70: (ns/day) (hour/ns) -70: Performance: 1.253 19.153 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 12.290 1.953 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -282711,13 +282758,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.039 0.020 198.8 +70: Time: 0.071 0.035 199.3 70: (ns/day) (hour/ns) -70: Performance: 39.806 0.603 +70: Performance: 21.931 1.094 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (898 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (582 ms) 70: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -282759,7 +282806,7 @@ 70: 70: 70: There were 3 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.728 to 0.806 70: @@ -282819,10 +282866,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.617 0.309 199.9 +70: Time: 0.128 0.064 199.5 70: (ns/day) (hour/ns) -70: Performance: 4.756 5.046 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 22.915 1.047 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.728 to 0.806 70: @@ -282840,10 +282887,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 2.404 1.202 200.0 +70: Time: 0.074 0.037 198.2 70: (ns/day) (hour/ns) -70: Performance: 0.647 37.110 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 20.781 1.155 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.728 to 0.806 70: @@ -282861,13 +282908,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.208 0.104 199.7 +70: Time: 0.112 0.056 199.4 70: (ns/day) (hour/ns) -70: Performance: 7.469 3.213 +70: Performance: 13.836 1.735 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (2127 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (2228 ms) 70: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -282909,7 +282956,7 @@ 70: 70: 70: There were 3 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -282970,14 +283017,11 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 13 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.467 0.234 199.9 +70: Time: 0.303 0.152 199.8 70: (ns/day) (hour/ns) -70: Performance: 6.288 3.817 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 9.671 2.482 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -282993,10 +283037,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.147 0.074 198.8 +70: Time: 0.094 0.047 199.1 70: (ns/day) (hour/ns) -70: Performance: 10.537 2.278 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 16.405 1.463 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -283012,13 +283056,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.192 0.096 199.7 +70: Time: 0.068 0.034 199.3 70: (ns/day) (hour/ns) -70: Performance: 8.082 2.970 +70: Performance: 22.791 1.053 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (683 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (538 ms) 70: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -283060,7 +283104,7 @@ 70: 70: 70: There were 3 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 20, rlist from 0.749 to 0.842 70: @@ -283124,10 +283168,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.055 0.028 199.2 +70: Time: 0.096 0.048 199.5 70: (ns/day) (hour/ns) -70: Performance: 53.237 0.451 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 30.607 0.784 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 20, rlist from 0.749 to 0.842 70: @@ -283145,10 +283189,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.180 0.091 198.8 +70: Time: 0.200 0.100 199.4 70: (ns/day) (hour/ns) -70: Performance: 8.577 2.798 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 7.745 3.099 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 20, rlist from 0.749 to 0.843 70: @@ -283165,18 +283209,15 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 58 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.132 0.066 199.7 +70: Time: 0.091 0.046 199.5 70: (ns/day) (hour/ns) -70: Performance: 11.778 2.038 +70: Performance: 17.038 1.409 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (407 ms) -70: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (5324 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (847 ms) +70: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (7051 ms total) 70: 70: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact 70: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -283206,7 +283247,7 @@ 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: There were 2 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -283251,14 +283292,11 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 18 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 1.026 0.513 200.0 +70: Time: 0.048 0.024 199.3 70: (ns/day) (hour/ns) -70: Performance: 2.864 8.381 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 61.095 0.393 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -283273,14 +283311,11 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 21 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.577 0.289 199.9 +70: Time: 0.124 0.062 199.7 70: (ns/day) (hour/ns) -70: Performance: 2.693 8.911 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 12.569 1.909 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -283296,13 +283331,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.062 0.031 199.5 +70: Time: 0.071 0.036 199.5 70: (ns/day) (hour/ns) -70: Performance: 25.080 0.957 +70: Performance: 21.870 1.097 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (962 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (177 ms) 70: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -283330,7 +283365,7 @@ 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: There were 2 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 70: @@ -283377,14 +283412,11 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 28 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.327 0.164 199.9 +70: Time: 0.143 0.072 199.7 70: (ns/day) (hour/ns) -70: Performance: 8.974 2.674 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 20.526 1.169 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 70: @@ -283401,14 +283433,11 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 12 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.804 0.402 199.9 +70: Time: 0.071 0.036 199.5 70: (ns/day) (hour/ns) -70: Performance: 1.933 12.415 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 21.896 1.096 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 70: @@ -283426,13 +283455,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.135 0.067 199.7 +70: Time: 0.169 0.085 199.7 70: (ns/day) (hour/ns) -70: Performance: 11.524 2.083 +70: Performance: 9.193 2.611 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (803 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (256 ms) 70: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -283470,7 +283499,7 @@ 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: There were 3 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -283516,10 +283545,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.030 0.015 199.0 +70: Time: 0.069 0.035 199.5 70: (ns/day) (hour/ns) -70: Performance: 98.481 0.244 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 42.187 0.569 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -283535,10 +283564,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.031 0.016 198.6 +70: Time: 0.057 0.029 199.2 70: (ns/day) (hour/ns) -70: Performance: 49.874 0.481 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 27.058 0.887 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -283553,17 +283582,14 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 20 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 1.016 0.508 200.0 +70: Time: 0.190 0.095 199.7 70: (ns/day) (hour/ns) -70: Performance: 1.530 15.685 +70: Performance: 8.152 2.944 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (660 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (228 ms) 70: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -283601,7 +283627,7 @@ 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: There were 3 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 70: @@ -283649,10 +283675,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.036 0.018 199.1 +70: Time: 0.096 0.048 199.4 70: (ns/day) (hour/ns) -70: Performance: 80.891 0.297 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 30.562 0.785 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 70: @@ -283670,10 +283696,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.136 0.068 199.6 +70: Time: 0.119 0.060 199.6 70: (ns/day) (hour/ns) -70: Performance: 11.376 2.110 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 13.053 1.839 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 70: @@ -283690,17 +283716,14 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 15 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.594 0.297 199.9 +70: Time: 0.073 0.037 199.5 70: (ns/day) (hour/ns) -70: Performance: 2.618 9.169 +70: Performance: 21.277 1.128 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (466 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (304 ms) 70: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -283728,7 +283751,7 @@ 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: There were 2 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -283773,14 +283796,11 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 34 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.247 0.124 199.9 +70: Time: 0.073 0.037 199.6 70: (ns/day) (hour/ns) -70: Performance: 11.884 2.019 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 40.174 0.597 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -283796,10 +283816,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.027 0.014 199.2 +70: Time: 0.089 0.045 199.7 70: (ns/day) (hour/ns) -70: Performance: 57.073 0.421 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 17.402 1.379 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -283815,13 +283835,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.040 0.020 199.0 +70: Time: 0.082 0.041 199.4 70: (ns/day) (hour/ns) -70: Performance: 38.744 0.619 +70: Performance: 18.863 1.272 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (205 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (152 ms) 70: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -283849,7 +283869,7 @@ 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: There were 2 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 70: @@ -283897,10 +283917,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.039 0.020 199.3 +70: Time: 0.094 0.047 199.7 70: (ns/day) (hour/ns) -70: Performance: 74.567 0.322 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 31.056 0.773 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 70: @@ -283918,10 +283938,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.027 0.014 198.9 +70: Time: 0.139 0.070 199.8 70: (ns/day) (hour/ns) -70: Performance: 56.650 0.424 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 11.149 2.153 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 70: @@ -283939,13 +283959,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.038 0.019 198.8 +70: Time: 0.085 0.043 199.5 70: (ns/day) (hour/ns) -70: Performance: 40.566 0.592 +70: Performance: 18.160 1.322 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (97 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (198 ms) 70: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -283973,7 +283993,7 @@ 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: There were 2 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -284018,14 +284038,11 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 36 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.216 0.108 199.9 +70: Time: 0.089 0.045 199.7 70: (ns/day) (hour/ns) -70: Performance: 13.583 1.767 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 32.820 0.731 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -284041,10 +284058,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.634 0.317 200.0 +70: Time: 0.098 0.049 199.7 70: (ns/day) (hour/ns) -70: Performance: 2.452 9.789 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 15.876 1.512 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -284059,14 +284076,17 @@ 70: 70: Writing final coordinates. 70: +70: NOTE: 22 % of the run time was spent in pair search, +70: you might want to increase nstlist (this has no effect on accuracy) +70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.813 0.407 200.0 +70: Time: 0.144 0.072 199.6 70: (ns/day) (hour/ns) -70: Performance: 1.912 12.550 +70: Performance: 10.799 2.223 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (902 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (224 ms) 70: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -284094,7 +284114,7 @@ 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: There were 2 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 70: @@ -284142,10 +284162,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.067 0.034 199.6 +70: Time: 0.094 0.047 199.7 70: (ns/day) (hour/ns) -70: Performance: 43.456 0.552 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 31.361 0.765 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 70: @@ -284163,10 +284183,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.034 0.017 199.2 +70: Time: 0.078 0.039 199.6 70: (ns/day) (hour/ns) -70: Performance: 45.273 0.530 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 19.842 1.210 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 70: @@ -284184,14 +284204,14 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.034 0.017 198.8 +70: Time: 0.087 0.044 199.5 70: (ns/day) (hour/ns) -70: Performance: 45.307 0.530 +70: Performance: 17.870 1.343 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (128 ms) -70: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (4240 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (235 ms) +70: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (1778 ms total) 70: 70: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact 70: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -284231,7 +284251,7 @@ 70: 70: 70: There were 3 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -284277,14 +284297,14 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 37 % of the run time was spent in pair search, +70: NOTE: 14 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.226 0.113 199.8 +70: Time: 1.184 0.592 200.0 70: (ns/day) (hour/ns) -70: Performance: 12.983 1.849 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 2.480 9.677 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -284300,14 +284320,11 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 20 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.810 0.405 199.9 +70: Time: 0.075 0.038 199.1 70: (ns/day) (hour/ns) -70: Performance: 1.918 12.510 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 20.668 1.161 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -284323,17 +284340,14 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 12 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.532 0.266 199.9 +70: Time: 0.071 0.036 199.4 70: (ns/day) (hour/ns) -70: Performance: 2.922 8.214 +70: Performance: 21.808 1.101 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (941 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (817 ms) 70: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -284371,7 +284385,7 @@ 70: 70: 70: There were 3 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -284417,14 +284431,14 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 34 % of the run time was spent in pair search, +70: NOTE: 63 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.301 0.151 199.9 +70: Time: 0.280 0.140 199.9 70: (ns/day) (hour/ns) -70: Performance: 9.739 2.464 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 10.478 2.290 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -284441,10 +284455,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.598 0.299 200.0 +70: Time: 0.307 0.153 199.9 70: (ns/day) (hour/ns) -70: Performance: 2.599 9.234 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 5.069 4.734 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -284461,14 +284475,14 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.081 0.040 199.5 +70: Time: 0.097 0.048 199.6 70: (ns/day) (hour/ns) -70: Performance: 19.268 1.246 +70: Performance: 16.074 1.493 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (561 ms) -70: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (1503 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (376 ms) +70: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (1194 ms total) 70: 70: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact 70: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -284498,7 +284512,7 @@ 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: There were 2 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -284543,11 +284557,14 @@ 70: 70: Writing final coordinates. 70: +70: NOTE: 28 % of the run time was spent in pair search, +70: you might want to increase nstlist (this has no effect on accuracy) +70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.058 0.029 199.4 +70: Time: 0.688 0.344 199.9 70: (ns/day) (hour/ns) -70: Performance: 50.260 0.478 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 4.267 5.625 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -284563,10 +284580,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.030 0.015 198.6 +70: Time: 0.137 0.069 199.6 70: (ns/day) (hour/ns) -70: Performance: 52.262 0.459 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 11.297 2.124 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -284582,13 +284599,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.045 0.023 199.0 +70: Time: 0.137 0.069 199.6 70: (ns/day) (hour/ns) -70: Performance: 34.030 0.705 +70: Performance: 11.350 2.115 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (132 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (597 ms) 70: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -284616,7 +284633,7 @@ 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: There were 2 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -284662,10 +284679,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.157 0.079 199.7 +70: Time: 0.288 0.144 199.9 70: (ns/day) (hour/ns) -70: Performance: 18.685 1.284 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 10.195 2.354 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -284681,10 +284698,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.047 0.024 199.3 +70: Time: 0.146 0.073 199.7 70: (ns/day) (hour/ns) -70: Performance: 32.912 0.729 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 10.609 2.262 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -284700,13 +284717,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.031 0.016 198.9 +70: Time: 0.146 0.073 199.8 70: (ns/day) (hour/ns) -70: Performance: 49.812 0.482 +70: Performance: 10.616 2.261 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (192 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (384 ms) 70: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -284744,7 +284761,7 @@ 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: There were 3 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -284790,10 +284807,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.039 0.019 199.0 +70: Time: 0.111 0.056 199.5 70: (ns/day) (hour/ns) -70: Performance: 75.349 0.319 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 26.390 0.909 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -284809,10 +284826,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.025 0.013 198.6 +70: Time: 0.071 0.036 199.5 70: (ns/day) (hour/ns) -70: Performance: 61.914 0.388 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 21.770 1.102 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -284828,13 +284845,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.063 0.032 199.3 +70: Time: 0.087 0.043 199.6 70: (ns/day) (hour/ns) -70: Performance: 24.648 0.974 +70: Performance: 17.879 1.342 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (129 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (179 ms) 70: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -284872,7 +284889,7 @@ 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: There were 3 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -284918,10 +284935,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.042 0.021 199.2 +70: Time: 0.075 0.038 198.7 70: (ns/day) (hour/ns) -70: Performance: 69.759 0.344 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 38.823 0.618 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -284937,10 +284954,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.067 0.033 199.4 +70: Time: 0.077 0.039 198.7 70: (ns/day) (hour/ns) -70: Performance: 23.236 1.033 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 20.044 1.197 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -284955,17 +284972,14 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 13 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.988 0.494 200.0 +70: Time: 0.085 0.043 199.3 70: (ns/day) (hour/ns) -70: Performance: 1.574 15.244 +70: Performance: 18.175 1.321 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (620 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (177 ms) 70: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -284993,7 +285007,7 @@ 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: There were 2 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -285038,14 +285052,11 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 29 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.243 0.122 199.9 +70: Time: 0.104 0.052 199.7 70: (ns/day) (hour/ns) -70: Performance: 12.082 1.986 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 28.138 0.853 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -285060,14 +285071,14 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 16 % of the run time was spent in pair search, +70: NOTE: 30 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.787 0.393 200.0 +70: Time: 0.560 0.280 199.9 70: (ns/day) (hour/ns) -70: Performance: 1.976 12.144 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 2.777 8.643 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -285082,17 +285093,17 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 16 % of the run time was spent in pair search, +70: NOTE: 35 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.765 0.383 199.9 +70: Time: 0.481 0.241 199.9 70: (ns/day) (hour/ns) -70: Performance: 2.031 11.814 +70: Performance: 3.229 7.433 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (1009 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (708 ms) 70: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -285120,7 +285131,7 @@ 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: There were 2 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -285165,14 +285176,14 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 35 % of the run time was spent in pair search, +70: NOTE: 16 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.147 0.074 199.8 +70: Time: 0.152 0.076 199.8 70: (ns/day) (hour/ns) -70: Performance: 19.931 1.204 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 19.347 1.240 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -285187,11 +285198,14 @@ 70: 70: Writing final coordinates. 70: +70: NOTE: 18 % of the run time was spent in pair search, +70: you might want to increase nstlist (this has no effect on accuracy) +70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.038 0.019 199.4 +70: Time: 0.138 0.069 199.5 70: (ns/day) (hour/ns) -70: Performance: 40.727 0.589 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 11.229 2.137 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -285206,14 +285220,17 @@ 70: 70: Writing final coordinates. 70: +70: NOTE: 33 % of the run time was spent in pair search, +70: you might want to increase nstlist (this has no effect on accuracy) +70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.040 0.020 198.8 +70: Time: 0.241 0.121 199.8 70: (ns/day) (hour/ns) -70: Performance: 38.607 0.622 +70: Performance: 6.444 3.724 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (168 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (414 ms) 70: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 70: [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (0 ms) 70: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 @@ -285243,7 +285260,7 @@ 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: There were 2 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -285288,14 +285305,11 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 57 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.138 0.069 199.8 +70: Time: 0.096 0.048 199.7 70: (ns/day) (hour/ns) -70: Performance: 21.229 1.131 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 30.612 0.784 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -285310,11 +285324,14 @@ 70: 70: Writing final coordinates. 70: +70: NOTE: 26 % of the run time was spent in pair search, +70: you might want to increase nstlist (this has no effect on accuracy) +70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.042 0.021 199.3 +70: Time: 0.189 0.095 199.7 70: (ns/day) (hour/ns) -70: Performance: 36.934 0.650 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 8.213 2.922 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -285329,15 +285346,18 @@ 70: 70: Writing final coordinates. 70: +70: NOTE: 46 % of the run time was spent in pair search, +70: you might want to increase nstlist (this has no effect on accuracy) +70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.039 0.020 198.8 +70: Time: 0.331 0.166 199.8 70: (ns/day) (hour/ns) -70: Performance: 39.551 0.607 +70: Performance: 4.691 5.116 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (163 ms) -70: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (2419 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (375 ms) +70: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (2838 ms total) 70: 70: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact 70: [ RUN ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -285375,7 +285395,7 @@ 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: There were 3 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -285421,10 +285441,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.041 0.021 199.2 +70: Time: 0.121 0.060 199.7 70: (ns/day) (hour/ns) -70: Performance: 70.903 0.338 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 24.301 0.988 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -285439,14 +285459,11 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 24 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.067 0.034 199.5 +70: Time: 0.174 0.087 199.8 70: (ns/day) (hour/ns) -70: Performance: 23.063 1.041 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 8.923 2.690 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -285462,14 +285479,14 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.040 0.020 198.7 +70: Time: 0.096 0.048 199.4 70: (ns/day) (hour/ns) -70: Performance: 38.966 0.616 +70: Performance: 16.092 1.491 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (112 ms) -70: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (112 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (262 ms) +70: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (262 ms total) 70: 70: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact 70: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -285523,7 +285540,7 @@ 70: 2 3 5 1.112 nm 1.000 nm 70: 70: There were 3 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -285574,10 +285591,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.058 0.029 199.0 +70: Time: 0.151 0.076 199.7 70: (ns/day) (hour/ns) -70: Performance: 50.590 0.474 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 19.382 1.238 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -285594,10 +285611,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.041 0.021 198.7 +70: Time: 0.107 0.054 199.6 70: (ns/day) (hour/ns) -70: Performance: 37.584 0.639 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 14.445 1.661 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -285614,13 +285631,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.030 0.015 198.4 +70: Time: 0.129 0.065 199.7 70: (ns/day) (hour/ns) -70: Performance: 51.858 0.463 +70: Performance: 12.035 1.994 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (128 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (274 ms) 70: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -285672,7 +285689,7 @@ 70: 2 3 5 1.112 nm 1.000 nm 70: 70: There were 3 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -285723,10 +285740,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.067 0.034 199.5 +70: Time: 0.133 0.067 199.7 70: (ns/day) (hour/ns) -70: Performance: 43.570 0.551 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 21.985 1.092 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -285743,10 +285760,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.864 0.432 200.0 +70: Time: 0.104 0.052 199.7 70: (ns/day) (hour/ns) -70: Performance: 1.800 13.332 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 14.948 1.606 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -285763,18 +285780,18 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.376 0.188 199.9 +70: Time: 0.104 0.052 199.6 70: (ns/day) (hour/ns) -70: Performance: 4.131 5.809 +70: Performance: 14.916 1.609 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (716 ms) -70: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (844 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (367 ms) +70: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (642 ms total) 70: 70: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact 70: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 -70: Setting the AWH bias MC random seed to 2109725839 +70: Setting the AWH bias MC random seed to -549790723 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -285805,7 +285822,7 @@ 70: 3 1 0 158.667 deg 0.000 deg 70: 70: There were 3 NOTEs -70: Setting the AWH bias MC random seed to -30941753 +70: Setting the AWH bias MC random seed to -135823365 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -285836,7 +285853,7 @@ 70: 3 1 0 158.667 deg 0.000 deg 70: 70: There were 3 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -285890,10 +285907,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.046 0.023 198.4 +70: Time: 0.209 0.105 199.6 70: (ns/day) (hour/ns) -70: Performance: 62.947 0.381 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 14.052 1.708 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -285909,10 +285926,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.052 0.026 198.7 +70: Time: 0.129 0.064 199.5 70: (ns/day) (hour/ns) -70: Performance: 29.711 0.808 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 12.063 1.990 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -285928,15 +285945,15 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.096 0.048 199.2 +70: Time: 0.412 0.206 199.8 70: (ns/day) (hour/ns) -70: Performance: 16.192 1.482 +70: Performance: 3.767 6.371 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (243 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (826 ms) 70: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 -70: Setting the AWH bias MC random seed to 1022836574 +70: Setting the AWH bias MC random seed to 923426815 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -285967,7 +285984,7 @@ 70: 3 1 0 158.667 deg 0.000 deg 70: 70: There were 3 NOTEs -70: Setting the AWH bias MC random seed to 1576009723 +70: Setting the AWH bias MC random seed to -8408577 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -285998,7 +286015,7 @@ 70: 3 1 0 158.667 deg 0.000 deg 70: 70: There were 3 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -286051,14 +286068,11 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 14 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.440 0.220 199.8 +70: Time: 0.138 0.069 199.1 70: (ns/day) (hour/ns) -70: Performance: 6.674 3.596 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 21.215 1.131 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -286074,10 +286088,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.071 0.036 199.0 +70: Time: 0.134 0.067 199.4 70: (ns/day) (hour/ns) -70: Performance: 21.812 1.100 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 11.536 2.081 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -286093,14 +286107,14 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.043 0.022 198.5 +70: Time: 0.207 0.104 199.6 70: (ns/day) (hour/ns) -70: Performance: 36.115 0.665 +70: Performance: 7.487 3.206 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (475 ms) -70: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (719 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (503 ms) +70: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (1330 ms total) 70: 70: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact 70: [ RUN ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -286136,7 +286150,7 @@ 70: 70: 70: There were 2 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -286198,10 +286212,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.060 0.030 199.5 +70: Time: 0.200 0.100 199.9 70: (ns/day) (hour/ns) -70: Performance: 48.962 0.490 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 14.679 1.635 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -286216,11 +286230,14 @@ 70: 70: Writing final coordinates. 70: +70: NOTE: 14 % of the run time was spent in pair search, +70: you might want to increase nstlist (this has no effect on accuracy) +70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.060 0.030 199.5 +70: Time: 0.225 0.113 199.9 70: (ns/day) (hour/ns) -70: Performance: 25.677 0.935 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Performance: 6.897 3.480 +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -286235,15 +286252,18 @@ 70: 70: Writing final coordinates. 70: +70: NOTE: 22 % of the run time was spent in pair search, +70: you might want to increase nstlist (this has no effect on accuracy) +70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.056 0.028 198.8 +70: Time: 0.262 0.131 199.6 70: (ns/day) (hour/ns) -70: Performance: 27.750 0.865 +70: Performance: 5.933 4.045 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (192 ms) -70: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (192 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (981 ms) +70: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (981 ms total) 70: 70: [----------] 3 tests from Checking/InitialConstraintsTest 70: [ RUN ] Checking/InitialConstraintsTest.Works/0 @@ -286262,7 +286282,7 @@ 70: 70: 70: There were 2 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -286275,7 +286295,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc-and-methanol' 70: 1 steps, 0.0 ps. -70: Setting the LD random seed to -6301790 +70: Setting the LD random seed to -603979969 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -286302,11 +286322,11 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.033 0.017 198.9 +70: Time: 0.070 0.035 199.4 70: (ns/day) (hour/ns) -70: Performance: 10.461 2.294 +70: Performance: 4.914 4.884 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0_spc-and-methanol.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (43 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (48 ms) 70: [ RUN ] Checking/InitialConstraintsTest.Works/1 70: Number of degrees of freedom in T-Coupling group rest is 11.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -286323,7 +286343,7 @@ 70: 70: 70: There were 2 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -286336,7 +286356,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc-and-methanol' 70: 1 steps, 0.0 ps. -70: Setting the LD random seed to -1154649153 +70: Setting the LD random seed to -204245001 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -286362,12 +286382,15 @@ 70: 70: Writing final coordinates. 70: +70: NOTE: 45 % of the run time was spent in pair search, +70: you might want to increase nstlist (this has no effect on accuracy) +70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.037 0.019 199.1 +70: Time: 0.091 0.046 199.6 70: (ns/day) (hour/ns) -70: Performance: 9.259 2.592 +70: Performance: 3.779 6.351 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1_spc-and-methanol.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (36 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (61 ms) 70: [ RUN ] Checking/InitialConstraintsTest.Works/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_input.mdp]: @@ -286390,7 +286413,7 @@ 70: 70: 70: There were 3 NOTEs -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -286403,7 +286426,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc-and-methanol' 70: 1 steps, 0.0 ps. -70: Setting the LD random seed to -1216940577 +70: Setting the LD random seed to -671318081 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -286430,17 +286453,17 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.033 0.017 198.5 +70: Time: 0.038 0.019 198.1 70: (ns/day) (hour/ns) -70: Performance: 10.414 2.305 +70: Performance: 9.081 2.643 70: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_spc-and-methanol.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (34 ms) -70: [----------] 3 tests from Checking/InitialConstraintsTest (115 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (31 ms) +70: [----------] 3 tests from Checking/InitialConstraintsTest (141 ms total) 70: 70: [----------] Global test environment tear-down -70: [==========] 76 tests from 13 test suites ran. (26589 ms total) +70: [==========] 76 tests from 13 test suites ran. (29624 ms total) 70: [ PASSED ] 76 tests. -70/96 Test #70: MdrunIOTests ................................. Passed 27.03 sec +70/96 Test #70: MdrunIOTests ................................. Passed 30.17 sec test 71 Start 71: MdrunTestsOneRank @@ -286451,7 +286474,7 @@ 71: [----------] Global test environment set-up. 71: [----------] 1 test from CompelTest 71: [ RUN ] CompelTest.SwapCanRun -71: Setting the LD random seed to -268677146 +71: Setting the LD random seed to 1583243262 71: 71: Generated 330891 of the 330891 non-bonded parameter combinations 71: Generating 1-4 interactions: fudge = 0.5 @@ -286490,14 +286513,6 @@ 71: Swap group 'CL-' contains 19 atoms. 71: Number of degrees of freedom in T-Coupling group System is 27869.00 71: -71: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K -71: -71: Calculated rlist for 1x1 atom pair-list as 1.316 nm, buffer size 0.316 nm -71: -71: Set rlist, assuming 4x4 atom pair-list, to 1.262 nm, buffer size 0.262 nm -71: -71: Note that mdrun will redetermine rlist based on the actual pair-list setup -71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun_input.mdp]: 71: Removing center of mass motion in the presence of position restraints 71: might cause artifacts. When you are using position restraints to @@ -286510,10 +286525,18 @@ 71: 71: 71: -71: This run will generate roughly 1 Mb of data -71: 71: There were 2 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: +71: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K +71: +71: Calculated rlist for 1x1 atom pair-list as 1.316 nm, buffer size 0.316 nm +71: +71: Set rlist, assuming 4x4 atom pair-list, to 1.262 nm, buffer size 0.262 nm +71: +71: Note that mdrun will redetermine rlist based on the actual pair-list setup +71: +71: This run will generate roughly 1 Mb of data +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Update groups can not be used for this system because there are three or more consecutively coupled constraints 71: @@ -286536,14 +286559,14 @@ 71: 71: Writing final coordinates. 71: -71: NOTE: 34 % of the run time was spent in pair search, +71: NOTE: 29 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.635 0.318 199.9 +71: Time: 1.355 0.678 199.9 71: (ns/day) (hour/ns) -71: Performance: 4.081 5.881 -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Performance: 1.912 12.552 +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps 71: @@ -286568,15 +286591,15 @@ 71: 71: Writing final coordinates. 71: -71: NOTE: 13 % of the run time was spent in pair search, +71: NOTE: 17 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.714 0.357 199.9 +71: Time: 1.561 0.781 200.0 71: (ns/day) (hour/ns) -71: Performance: 3.627 6.618 -71: [ OK ] CompelTest.SwapCanRun (1536 ms) -71: [----------] 1 test from CompelTest (1536 ms total) +71: Performance: 1.660 14.455 +71: [ OK ] CompelTest.SwapCanRun (3046 ms) +71: [----------] 1 test from CompelTest (3046 ms total) 71: 71: [----------] 6 tests from BondedInteractionsTest 71: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -286585,13 +286608,6 @@ 71: For a correct single-point energy evaluation with nsteps = 0, use 71: continuation = yes to avoid constraining the input coordinates. 71: -71: Setting the LD random seed to -1050689 -71: -71: Generated 3 of the 3 non-bonded parameter combinations -71: -71: Excluding 3 bonded neighbours molecule type 'butane' -71: -71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 71: 71: NOTE 2 [file BondedInteractionsTest_NormalBondWorks_butane1.top, line 31]: 71: In moleculetype 'butane' 2 atoms are not bound by a potential or @@ -286610,14 +286626,21 @@ 71: 71: 71: There were 3 NOTEs -71: -71: This run will generate roughly 0 Mb of data -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalBondWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process 71: Using 2 OpenMP threads 71: +71: Setting the LD random seed to -270863411 +71: +71: Generated 3 of the 3 non-bonded parameter combinations +71: +71: Excluding 3 bonded neighbours molecule type 'butane' +71: +71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero +71: +71: This run will generate roughly 0 Mb of data 71: 71: NOTE: The number of threads is not equal to the number of (logical) cpus 71: and the -pin option is set to auto: will not pin threads to cpus. @@ -286628,27 +286651,20 @@ 71: Reading frames from gro file 'A single butane', 4 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: -71: NOTE: 24 % of the run time was spent in pair search, +71: NOTE: 17 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.000 188.0 +71: Time: 0.001 0.001 185.7 71: (ns/day) (hour/ns) -71: Performance: 221.238 0.108 -71: [ OK ] BondedInteractionsTest.NormalBondWorks (7 ms) +71: Performance: 144.839 0.166 +71: [ OK ] BondedInteractionsTest.NormalBondWorks (45 ms) 71: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: 71: For a correct single-point energy evaluation with nsteps = 0, use 71: continuation = yes to avoid constraining the input coordinates. 71: -71: Setting the LD random seed to -10485970 -71: -71: Generated 3 of the 3 non-bonded parameter combinations -71: -71: Excluding 3 bonded neighbours molecule type 'butane' -71: -71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 71: 71: NOTE 2 [file BondedInteractionsTest_TabulatedBondWorks_butane1.top, line 31]: 71: In moleculetype 'butane' 2 atoms are not bound by a potential or @@ -286666,11 +286682,18 @@ 71: buffer of 10%. Check your energy drift! 71: 71: -71: This run will generate roughly 0 Mb of data -71: 71: There were 3 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +71: Setting the LD random seed to 1072431032 +71: +71: Generated 3 of the 3 non-bonded parameter combinations +71: +71: Excluding 3 bonded neighbours molecule type 'butane' +71: +71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero +71: +71: This run will generate roughly 0 Mb of data 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process 71: Using 2 OpenMP threads @@ -286680,32 +286703,25 @@ 71: and the -pin option is set to auto: will not pin threads to cpus. 71: This can lead to significant performance degradation. 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). -71: [ OK ] BondedInteractionsTest.TabulatedBondWorks (17 ms) -71: [ RUN ] BondedInteractionsTest.NormalAngleWorks 71: starting md rerun 'A single butane', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro' 71: 71: Reading frames from gro file 'A single butane', 4 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: -71: NOTE: 23 % of the run time was spent in pair search, +71: NOTE: 21 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) 71: Time: 0.001 0.000 187.4 71: (ns/day) (hour/ns) -71: Performance: 220.968 0.109 +71: Performance: 230.527 0.104 +71: [ OK ] BondedInteractionsTest.TabulatedBondWorks (33 ms) +71: [ RUN ] BondedInteractionsTest.NormalAngleWorks 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: 71: For a correct single-point energy evaluation with nsteps = 0, use 71: continuation = yes to avoid constraining the input coordinates. 71: -71: Setting the LD random seed to -539243909 -71: -71: Generated 3 of the 3 non-bonded parameter combinations -71: -71: Excluding 3 bonded neighbours molecule type 'butane' -71: -71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 71: 71: NOTE 2 [file BondedInteractionsTest_NormalAngleWorks_butane1.top, line 31]: 71: In moleculetype 'butane' 4 atoms are not bound by a potential or @@ -286724,12 +286740,19 @@ 71: 71: 71: There were 3 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process 71: Using 2 OpenMP threads 71: +71: Setting the LD random seed to -77745153 +71: +71: Generated 3 of the 3 non-bonded parameter combinations +71: +71: Excluding 3 bonded neighbours molecule type 'butane' +71: +71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 71: 71: This run will generate roughly 0 Mb of data 71: @@ -286742,28 +286765,21 @@ 71: Reading frames from gro file 'A single butane', 4 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: -71: NOTE: 17 % of the run time was spent in pair search, +71: NOTE: 16 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.001 189.0 +71: Time: 0.001 0.001 186.5 71: (ns/day) (hour/ns) -71: Performance: 157.628 0.152 -71: [ OK ] BondedInteractionsTest.NormalAngleWorks (12 ms) +71: Performance: 140.189 0.171 +71: [ OK ] BondedInteractionsTest.NormalAngleWorks (78 ms) 71: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks -71: Setting the LD random seed to -26345489 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: 71: For a correct single-point energy evaluation with nsteps = 0, use 71: continuation = yes to avoid constraining the input coordinates. 71: 71: -71: Generated 3 of the 3 non-bonded parameter combinations -71: -71: Excluding 3 bonded neighbours molecule type 'butane' -71: -71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero -71: 71: NOTE 2 [file BondedInteractionsTest_TabulatedAngleWorks_butane1.top, line 31]: 71: In moleculetype 'butane' 4 atoms are not bound by a potential or 71: constraint to any other atom in the same moleculetype. Although @@ -286780,11 +286796,18 @@ 71: buffer of 10%. Check your energy drift! 71: 71: -71: This run will generate roughly 0 Mb of data -71: 71: There were 3 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +71: Setting the LD random seed to -268959811 +71: +71: Generated 3 of the 3 non-bonded parameter combinations +71: +71: Excluding 3 bonded neighbours molecule type 'butane' +71: +71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero +71: +71: This run will generate roughly 0 Mb of data 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process 71: Using 2 OpenMP threads @@ -286799,14 +286822,14 @@ 71: Reading frames from gro file 'A single butane', 4 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: -71: NOTE: 13 % of the run time was spent in pair search, +71: NOTE: 20 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.002 0.001 189.8 +71: Time: 0.001 0.000 187.6 71: (ns/day) (hour/ns) -71: Performance: 95.215 0.252 -71: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (13 ms) +71: Performance: 220.699 0.109 +71: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (33 ms) 71: [ RUN ] BondedInteractionsTest.NormalDihedralWorks 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: @@ -286831,7 +286854,16 @@ 71: 71: 71: There were 3 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Setting the LD random seed to 1247157759 +71: +71: Generated 3 of the 3 non-bonded parameter combinations +71: +71: Excluding 3 bonded neighbours molecule type 'butane' +71: +71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero +71: +71: This run will generate roughly 0 Mb of data +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -286847,36 +286879,20 @@ 71: Reading frames from gro file 'A single butane', 4 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: -71: NOTE: 25 % of the run time was spent in pair search, +71: NOTE: 21 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) 71: Time: 0.001 0.000 188.0 71: (ns/day) (hour/ns) -71: Performance: 252.184 0.095 -71: Setting the LD random seed to -1134713861 -71: -71: Generated 3 of the 3 non-bonded parameter combinations -71: -71: Excluding 3 bonded neighbours molecule type 'butane' -71: -71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero -71: -71: This run will generate roughly 0 Mb of data -71: [ OK ] BondedInteractionsTest.NormalDihedralWorks (14 ms) +71: Performance: 175.661 0.137 +71: [ OK ] BondedInteractionsTest.NormalDihedralWorks (46 ms) 71: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: 71: For a correct single-point energy evaluation with nsteps = 0, use 71: continuation = yes to avoid constraining the input coordinates. 71: -71: Setting the LD random seed to -16785537 -71: -71: Generated 3 of the 3 non-bonded parameter combinations -71: -71: Excluding 3 bonded neighbours molecule type 'butane' -71: -71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 71: 71: NOTE 2 [file BondedInteractionsTest_TabulatedDihedralWorks_butane1.top, line 31]: 71: In moleculetype 'butane' 4 atoms are not bound by a potential or @@ -286889,20 +286905,27 @@ 71: Number of degrees of freedom in T-Coupling group rest is 9.00 71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 71: -71: This run will generate roughly 0 Mb of data -71: 71: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: 71: NVE simulation with an initial temperature of zero: will use a Verlet 71: buffer of 10%. Check your energy drift! 71: 71: 71: There were 3 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process 71: Using 2 OpenMP threads 71: +71: Setting the LD random seed to -1073986305 +71: +71: Generated 3 of the 3 non-bonded parameter combinations +71: +71: Excluding 3 bonded neighbours molecule type 'butane' +71: +71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero +71: +71: This run will generate roughly 0 Mb of data 71: 71: NOTE: The number of threads is not equal to the number of (logical) cpus 71: and the -pin option is set to auto: will not pin threads to cpus. @@ -286913,15 +286936,15 @@ 71: Reading frames from gro file 'A single butane', 4 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: -71: NOTE: 22 % of the run time was spent in pair search, +71: NOTE: 20 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.000 187.4 +71: Time: 0.001 0.000 186.9 71: (ns/day) (hour/ns) -71: Performance: 206.254 0.116 -71: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (13 ms) -71: [----------] 6 tests from BondedInteractionsTest (91 ms total) +71: Performance: 206.489 0.116 +71: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (16 ms) +71: [----------] 6 tests from BondedInteractionsTest (253 ms total) 71: 71: [----------] 2 tests from BoxDeformationTest 71: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin @@ -286943,7 +286966,18 @@ 71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 71: 71: There were 3 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Setting the LD random seed to 2045997055 +71: +71: Generated 1 of the 1 non-bonded parameter combinations +71: +71: Excluding 1 bonded neighbours molecule type 'Argon' +71: +71: Setting gen_seed to -1098925825 +71: +71: Velocities were taken from a Maxwell distribution at 0 K +71: +71: This run will generate roughly 0 Mb of data +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -286956,24 +286990,16 @@ 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'Argon' 71: 0 steps, 0.0 ps. -71: Setting the LD random seed to -1117257793 -71: -71: Generated 1 of the 1 non-bonded parameter combinations -71: -71: Excluding 1 bonded neighbours molecule type 'Argon' 71: -71: Setting gen_seed to -5786209 -71: -71: Velocities were taken from a Maxwell distribution at 0 K -71: -71: This run will generate roughly 0 Mb of data +71: NOTE: 25 % of the run time was spent in pair search, +71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.009 0.005 195.1 +71: Time: 0.001 0.000 167.8 71: (ns/day) (hour/ns) -71: Performance: 38.116 0.630 +71: Performance: 399.106 0.060 71: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (12 ms) +71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (38 ms) 71: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: @@ -286984,7 +287010,7 @@ 71: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (10) 71: -71: Setting the LD random seed to -279445510 +71: Setting the LD random seed to -38027393 71: 71: Generated 330891 of the 330891 non-bonded parameter combinations 71: Generating 1-4 interactions: fudge = 0.5 @@ -286997,6 +287023,8 @@ 71: Number of degrees of freedom in T-Coupling group rest is 1293.00 71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 71: +71: There were 2 NOTEs +71: 71: The largest distance between excluded atoms is 0.152 nm between atom 41 and 42 71: Calculating fourier grid dimensions for X Y Z 71: Using a fourier grid of 16x16x16, spacing 0.116 0.116 0.116 @@ -287004,9 +287032,7 @@ 71: Estimate for the relative computational load of the PME mesh part: 0.20 71: 71: This run will generate roughly 0 Mb of data -71: -71: There were 2 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -287022,17 +287048,13 @@ 71: 71: Writing final coordinates. 71: -71: NOTE: 1 % of the run time was spent in domain decomposition, -71: 10 % of the run time was spent in pair search, -71: you might want to increase nstlist (this has no effect on accuracy) -71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.133 0.067 199.6 +71: Time: 0.309 0.155 199.8 71: (ns/day) (hour/ns) -71: Performance: 54.472 0.441 +71: Performance: 23.433 1.024 71: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (572 ms) -71: [----------] 2 tests from BoxDeformationTest (585 ms total) +71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (1495 ms) +71: [----------] 2 tests from BoxDeformationTest (1533 ms total) 71: 71: [----------] 1 test from PositionRestraintCommTest 71: [ RUN ] PositionRestraintCommTest.PositionRestraintsTwoCOMs @@ -287046,7 +287068,7 @@ 71: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (10) 71: -71: Setting the LD random seed to 1610281911 +71: Setting the LD random seed to 1593831416 71: 71: Generated 330891 of the 330891 non-bonded parameter combinations 71: Generating 1-4 interactions: fudge = 0.5 @@ -287093,18 +287115,18 @@ 71: Chain0: 2.207 2.168 7.330 71: Chain1: 2.228 2.186 2.401 71: +71: This run will generate roughly 1 Mb of data +71: 71: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs_input.mdp]: 71: Removing center of mass motion in the presence of position restraints 71: might cause artifacts. When you are using position restraints to 71: equilibrate a macro-molecule, the artifacts are usually negligible. 71: 71: -71: This run will generate roughly 1 Mb of data -71: 71: There were 4 NOTEs 71: 71: There was 1 WARNING -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Changing nstlist from 10 to 20, rlist from 0.965 to 1.066 71: @@ -287121,25 +287143,28 @@ 71: 71: Writing final coordinates. 71: +71: NOTE: 14 % of the run time was spent in pair search, +71: you might want to increase nstlist (this has no effect on accuracy) +71: 71: Core t (s) Wall t (s) (%) -71: Time: 2.082 1.041 200.0 +71: Time: 2.081 1.041 200.0 71: (ns/day) (hour/ns) -71: Performance: 1.826 13.144 +71: Performance: 1.826 13.142 71: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (1541 ms) -71: [----------] 1 test from PositionRestraintCommTest (1541 ms total) +71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (3202 ms) +71: [----------] 1 test from PositionRestraintCommTest (3202 ms total) 71: 71: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 71: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 +71: Setting the LD random seed to -50464873 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 71: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 71: < 0 71: -71: Setting the LD random seed to 1785715669 +71: Generating 1-4 interactions: fudge = 0.5 71: 71: Generated 2211 of the 2211 non-bonded parameter combinations -71: Generating 1-4 interactions: fudge = 0.5 71: 71: Generated 2211 of the 2211 1-4 parameter combinations 71: @@ -287147,14 +287172,7 @@ 71: 71: turning H bonds into constraints... 71: -71: NOTE 2 [file ala.top, line 256]: -71: For energy conservation with LINCS, lincs_iter should be 2 or larger. -71: -71: -71: 71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/ala.gro' -71: Number of degrees of freedom in T-Coupling group rest is 54.00 -71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 71: 71: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 71: Calculating fourier grid dimensions for X Y Z @@ -287162,6 +287180,15 @@ 71: 71: Estimate for the relative computational load of the PME mesh part: 0.94 71: +71: This run will generate roughly 0 Mb of data +71: +71: NOTE 2 [file ala.top, line 256]: +71: For energy conservation with LINCS, lincs_iter should be 2 or larger. +71: +71: +71: Number of degrees of freedom in T-Coupling group rest is 54.00 +71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature +71: 71: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 71: The optimal PME mesh load for parallel simulations is below 0.5 71: and for highly parallel simulations between 0.25 and 0.33, @@ -287169,10 +287196,8 @@ 71: 71: 71: -71: This run will generate roughly 0 Mb of data -71: 71: There were 3 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -287189,18 +287214,34 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.030 0.015 198.1 +71: Time: 0.078 0.039 199.4 71: (ns/day) (hour/ns) -71: Performance: 28.548 0.841 +71: Performance: 11.008 2.180 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 71: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 71: < 0 71: -71: Setting the LD random seed to -135021083 +71: Setting the LD random seed to -555745345 +71: Generating 1-4 interactions: fudge = 0.5 +71: +71: NOTE 2 [file ala.top, line 256]: +71: For energy conservation with LINCS, lincs_iter should be 2 or larger. +71: +71: +71: Number of degrees of freedom in T-Coupling group rest is 54.00 +71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature +71: +71: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: +71: The optimal PME mesh load for parallel simulations is below 0.5 +71: and for highly parallel simulations between 0.25 and 0.33, +71: for higher performance, increase the cut-off and the PME grid spacing. +71: +71: +71: +71: There were 3 NOTEs 71: 71: Generated 2211 of the 2211 non-bonded parameter combinations -71: Generating 1-4 interactions: fudge = 0.5 71: 71: Generated 2211 of the 2211 1-4 parameter combinations 71: @@ -287208,14 +287249,7 @@ 71: 71: turning H bonds into constraints... 71: -71: NOTE 2 [file ala.top, line 256]: -71: For energy conservation with LINCS, lincs_iter should be 2 or larger. -71: -71: -71: 71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/ala.gro' -71: Number of degrees of freedom in T-Coupling group rest is 54.00 -71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 71: 71: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 71: Calculating fourier grid dimensions for X Y Z @@ -287223,17 +287257,8 @@ 71: 71: Estimate for the relative computational load of the PME mesh part: 0.94 71: -71: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: -71: The optimal PME mesh load for parallel simulations is below 0.5 -71: and for highly parallel simulations between 0.25 and 0.33, -71: for higher performance, increase the cut-off and the PME grid spacing. -71: -71: -71: 71: This run will generate roughly 0 Mb of data -71: -71: There were 3 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -287249,14 +287274,10 @@ 71: 71: Writing final coordinates. 71: -71: NOTE: 72 % of the run time was spent in domain decomposition, -71: 0 % of the run time was spent in pair search, -71: you might want to increase nstlist (this has no effect on accuracy) -71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.144 0.072 199.6 +71: Time: 0.070 0.035 199.3 71: (ns/day) (hour/ns) -71: Performance: 5.976 4.016 +71: Performance: 12.281 1.954 71: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (single precision) @@ -287264,14 +287285,14 @@ 71: 71: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (610 ms) +71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (1338 ms) 71: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 71: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 71: < 0 71: -71: Setting the LD random seed to -20971525 +71: Setting the LD random seed to -176703152 71: 71: Generated 2211 of the 2211 non-bonded parameter combinations 71: Generating 1-4 interactions: fudge = 0.5 @@ -287282,20 +287303,14 @@ 71: 71: turning H bonds into constraints... 71: +71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/ala.gro' +71: 71: NOTE 2 [file ala.top, line 256]: 71: For energy conservation with LINCS, lincs_iter should be 2 or larger. 71: 71: -71: 71: Number of degrees of freedom in T-Coupling group rest is 54.00 71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/ala.gro' -71: -71: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 -71: Calculating fourier grid dimensions for X Y Z -71: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 -71: -71: Estimate for the relative computational load of the PME mesh part: 0.94 71: 71: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 71: The optimal PME mesh load for parallel simulations is below 0.5 @@ -287304,16 +287319,22 @@ 71: 71: 71: -71: This run will generate roughly 0 Mb of data -71: 71: There were 3 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process 71: Using 2 OpenMP threads 71: 71: +71: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 +71: Calculating fourier grid dimensions for X Y Z +71: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 +71: +71: Estimate for the relative computational load of the PME mesh part: 0.94 +71: +71: This run will generate roughly 0 Mb of data +71: 71: NOTE: The number of threads is not equal to the number of (logical) cpus 71: and the -pin option is set to auto: will not pin threads to cpus. 71: This can lead to significant performance degradation. @@ -287324,40 +287345,41 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.023 0.012 198.1 +71: Time: 0.095 0.048 199.5 71: (ns/day) (hour/ns) -71: Performance: 37.317 0.643 +71: Performance: 9.054 2.651 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 71: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 71: < 0 71: -71: Setting the LD random seed to 1409220601 +71: Setting the LD random seed to 1408743121 71: 71: Generated 2211 of the 2211 non-bonded parameter combinations -71: Generating 1-4 interactions: fudge = 0.5 71: 71: Generated 2211 of the 2211 1-4 parameter combinations +71: Generating 1-4 interactions: fudge = 0.5 71: 71: Excluding 3 bonded neighbours molecule type 'Protein_chain_A' 71: 71: turning H bonds into constraints... 71: -71: NOTE 2 [file ala.top, line 256]: -71: For energy conservation with LINCS, lincs_iter should be 2 or larger. -71: -71: -71: 71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/ala.gro' -71: Number of degrees of freedom in T-Coupling group rest is 54.00 71: -71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 71: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 71: Calculating fourier grid dimensions for X Y Z 71: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 71: 71: Estimate for the relative computational load of the PME mesh part: 0.94 71: +71: This run will generate roughly 0 Mb of data +71: +71: NOTE 2 [file ala.top, line 256]: +71: For energy conservation with LINCS, lincs_iter should be 2 or larger. +71: +71: +71: Number of degrees of freedom in T-Coupling group rest is 54.00 +71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 71: 71: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 71: The optimal PME mesh load for parallel simulations is below 0.5 @@ -287367,9 +287389,8 @@ 71: 71: 71: There were 3 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -71: This run will generate roughly 0 Mb of data 71: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. 71: Can not increase nstlist because an NVE ensemble is used 71: @@ -287387,17 +287408,17 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.021 0.011 196.3 +71: Time: 0.119 0.059 199.6 71: (ns/day) (hour/ns) -71: Performance: 39.578 0.606 +71: Performance: 7.269 3.302 71: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 71: 71: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (107 ms) -71: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (718 ms total) +71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (269 ms) +71: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (1609 ms total) 71: 71: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 71: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 @@ -287406,18 +287427,7 @@ 71: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 71: < 0 71: -71: Setting the LD random seed to -33653237 -71: -71: Generated 3 of the 3 non-bonded parameter combinations -71: -71: Generated 3 of the 3 1-4 parameter combinations 71: Generating 1-4 interactions: fudge = 0.5 -71: -71: Excluding 2 bonded neighbours molecule type 'SOL' -71: -71: turning H bonds into constraints... -71: -71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' 71: Pull group 1 'FirstWaterMolecule' has 3 atoms 71: Pull group 2 'SecondWaterMolecule' has 3 atoms 71: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -287427,9 +287437,7 @@ 71: 2 3 5 1.112 nm 1.000 nm 71: 71: There was 1 NOTE -71: -71: This run will generate roughly 0 Mb of data -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -287440,44 +287448,55 @@ 71: and the -pin option is set to auto: will not pin threads to cpus. 71: This can lead to significant performance degradation. 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). +71: Setting the LD random seed to 2062872259 +71: +71: Generated 3 of the 3 non-bonded parameter combinations +71: +71: Generated 3 of the 3 1-4 parameter combinations +71: +71: Excluding 2 bonded neighbours molecule type 'SOL' +71: +71: turning H bonds into constraints... +71: +71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' +71: +71: This run will generate roughly 0 Mb of data 71: starting mdrun 'spc2' 71: 4 steps, 0.0 ps. 71: 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.042 0.021 198.7 +71: Time: 0.121 0.060 199.6 71: (ns/day) (hour/ns) -71: Performance: 20.585 1.166 +71: Performance: 7.147 3.358 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 71: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 71: < 0 71: -71: Setting the LD random seed to 1862229227 +71: Generating 1-4 interactions: fudge = 0.5 +71: Pull group 1 'FirstWaterMolecule' has 3 atoms +71: Pull group 2 'SecondWaterMolecule' has 3 atoms +71: Number of degrees of freedom in T-Coupling group rest is 9.00 +71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature +71: Setting the LD random seed to 1794893311 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: 71: Generated 3 of the 3 1-4 parameter combinations -71: Generating 1-4 interactions: fudge = 0.5 71: 71: Excluding 2 bonded neighbours molecule type 'SOL' 71: 71: turning H bonds into constraints... 71: 71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' -71: Pull group 1 'FirstWaterMolecule' has 3 atoms -71: Pull group 2 'SecondWaterMolecule' has 3 atoms -71: Number of degrees of freedom in T-Coupling group rest is 9.00 -71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 71: Pull group natoms pbc atom distance at start reference at t=0 71: 1 3 2 71: 2 3 5 1.112 nm 1.000 nm 71: 71: There was 1 NOTE -71: -71: This run will generate roughly 0 Mb of data -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. 71: Can not increase nstlist because an NVE ensemble is used @@ -287486,6 +287505,8 @@ 71: Using 2 OpenMP threads 71: 71: +71: This run will generate roughly 0 Mb of data +71: 71: NOTE: The number of threads is not equal to the number of (logical) cpus 71: and the -pin option is set to auto: will not pin threads to cpus. 71: This can lead to significant performance degradation. @@ -287496,21 +287517,22 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.073 0.036 199.1 +71: Time: 0.159 0.080 199.6 71: (ns/day) (hour/ns) -71: Performance: 11.854 2.025 +71: Performance: 5.434 4.417 71: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 71: 71: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (84 ms) -71: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (85 ms total) +71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (218 ms) +71: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (218 ms total) 71: 71: [----------] 12 tests from FreezeWorks/FreezeGroupTest +71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 71: -71: upTest_WithinTolerances_0_input.mdp]: +71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]: 71: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 71: that with the Verlet scheme, nstlist has no effect on the accuracy of 71: your simulation. @@ -287519,18 +287541,8 @@ 71: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (4) 71: -71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGro[ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 -71: Generated 2145 of the 2145 non-bonded parameter combinations 71: Generating 1-4 interactions: fudge = 0.5 71: -71: Generated 2145 of the 2145 1-4 parameter combinations -71: -71: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' -71: -71: turning H bonds into constraints... -71: -71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' -71: 71: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]: 71: There are 5 atoms that are fully frozen and part of COMM removal 71: group(s), removing these atoms from the COMM removal group(s) @@ -287549,14 +287561,15 @@ 71: NVE simulation: will use the initial temperature of 246.451 K for 71: determining the Verlet buffer size 71: +71: Generated 2145 of the 2145 non-bonded parameter combinations 71: -71: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]: -71: You are using a plain Coulomb cut-off, which might produce artifacts. -71: You might want to consider using PME electrostatics. +71: Generated 2145 of the 2145 1-4 parameter combinations 71: +71: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 71: +71: turning H bonds into constraints... 71: -71: There were 5 NOTEs +71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 71: 71: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K 71: @@ -287568,8 +287581,16 @@ 71: 71: This run will generate roughly 0 Mb of data 71: +71: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]: +71: You are using a plain Coulomb cut-off, which might produce artifacts. +71: You might want to consider using PME electrostatics. +71: +71: +71: +71: There were 5 NOTEs +71: 71: There was 1 WARNING -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -287586,12 +287607,12 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.023 0.012 198.2 +71: Time: 0.070 0.035 198.9 71: (ns/day) (hour/ns) -71: Performance: 66.617 0.360 +71: Performance: 21.978 1.092 71: 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (32 ms) +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (93 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: @@ -287619,7 +287640,7 @@ 71: group(s), removing these atoms from the COMM removal group(s) 71: 71: -71: GroupTest_WithinTolerances_1_input.mdp]: +71: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 71: There are 3 atoms that are frozen along less then 3 dimensions and part 71: of COMM removal group(s), due to limitations in the code these still 71: contribute to the mass of the COM along frozen dimensions and therefore @@ -287631,7 +287652,7 @@ 71: NVE simulation: will use the initial temperature of 246.451 K for 71: determining the Verlet buffer size 71: -71: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_Freeze +71: 71: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K 71: 71: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm @@ -287640,17 +287661,18 @@ 71: 71: Note that mdrun will redetermine rlist based on the actual pair-list setup 71: +71: This run will generate roughly 0 Mb of data +71: 71: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. 71: You might want to consider using PME electrostatics. 71: 71: 71: -71: 71: There were 5 NOTEs 71: 71: There was 1 WARNING -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -287663,20 +287685,19 @@ 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'Alanine-dipeptide' 71: 8 steps, 0.0 ps. -71: This run will generate roughly 0 Mb of data 71: 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.020 0.010 197.5 +71: Time: 0.024 0.012 197.6 71: (ns/day) (hour/ns) -71: Performance: 77.005 0.312 +71: Performance: 64.572 0.372 71: 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (31 ms) +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (44 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 71: -71: upTest_WithinTolerances_2_input.mdp]: +71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 71: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 71: that with the Verlet scheme, nstlist has no effect on the accuracy of 71: your simulation. @@ -287685,7 +287706,7 @@ 71: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (4) 71: -71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroGenerated 2145 of the 2145 non-bonded parameter combinations +71: Generated 2145 of the 2145 non-bonded parameter combinations 71: Generating 1-4 interactions: fudge = 0.5 71: 71: Generated 2145 of the 2145 1-4 parameter combinations @@ -287696,8 +287717,9 @@ 71: 71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 71: -71: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGro -71: upTest_WithinTolerances_2_input.mdp]: +71: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K +71: +71: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 71: There are 5 atoms that are fully frozen and part of COMM removal 71: group(s), removing these atoms from the COMM removal group(s) 71: @@ -287715,7 +287737,6 @@ 71: NVE simulation: will use the initial temperature of 246.451 K for 71: determining the Verlet buffer size 71: -71: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K 71: 71: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm 71: @@ -287723,18 +287744,18 @@ 71: 71: Note that mdrun will redetermine rlist based on the actual pair-list setup 71: +71: This run will generate roughly 0 Mb of data +71: 71: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. 71: You might want to consider using PME electrostatics. 71: 71: 71: -71: This run will generate roughly 0 Mb of data -71: 71: There were 5 NOTEs 71: 71: There was 1 WARNING -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -287751,12 +287772,12 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.028 0.014 198.1 +71: Time: 0.149 0.075 199.5 71: (ns/day) (hour/ns) -71: Performance: 55.497 0.432 +71: Performance: 10.414 2.305 71: 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (38 ms) +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (99 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: @@ -287768,8 +287789,8 @@ 71: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (4) 71: -71: Generated 2145 of the 2145 non-bonded parameter combinations 71: Generating 1-4 interactions: fudge = 0.5 +71: Generated 2145 of the 2145 non-bonded parameter combinations 71: 71: Generated 2145 of the 2145 1-4 parameter combinations 71: @@ -287779,6 +287800,8 @@ 71: 71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 71: +71: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K +71: 71: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: 71: There are 5 atoms that are fully frozen and part of COMM removal 71: group(s), removing these atoms from the COMM removal group(s) @@ -287798,8 +287821,6 @@ 71: determining the Verlet buffer size 71: 71: -71: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K -71: 71: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm 71: 71: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm @@ -287817,7 +287838,7 @@ 71: There were 5 NOTEs 71: 71: There was 1 WARNING -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -287834,12 +287855,12 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.025 0.012 198.2 +71: Time: 0.081 0.041 199.3 71: (ns/day) (hour/ns) -71: Performance: 62.632 0.383 +71: Performance: 19.072 1.258 71: 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (36 ms) +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (68 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: @@ -287851,8 +287872,8 @@ 71: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (4) 71: -71: Generated 2145 of the 2145 non-bonded parameter combinations 71: Generating 1-4 interactions: fudge = 0.5 +71: Generated 2145 of the 2145 non-bonded parameter combinations 71: 71: Generated 2145 of the 2145 1-4 parameter combinations 71: @@ -287862,6 +287883,8 @@ 71: 71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 71: +71: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K +71: 71: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 71: There are 5 atoms that are fully frozen and part of COMM removal 71: group(s), removing these atoms from the COMM removal group(s) @@ -287880,16 +287903,6 @@ 71: determining the Verlet buffer size 71: 71: -71: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K -71: -71: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm -71: -71: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm -71: -71: Note that mdrun will redetermine rlist based on the actual pair-list setup -71: -71: This run will generate roughly 0 Mb of data -71: 71: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. 71: You might want to consider using PME electrostatics. @@ -287899,7 +287912,15 @@ 71: There were 5 NOTEs 71: 71: There was 1 WARNING -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: +71: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm +71: +71: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm +71: +71: Note that mdrun will redetermine rlist based on the actual pair-list setup +71: +71: This run will generate roughly 0 Mb of data +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -287916,12 +287937,12 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.020 0.010 197.2 +71: Time: 0.152 0.076 199.6 71: (ns/day) (hour/ns) -71: Performance: 78.301 0.307 +71: Performance: 10.224 2.347 71: 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (34 ms) +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (222 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 71: ./src/programs/mdrun/tests/freezegroups.cpp:209: Skipped 71: Parrinello-Rahman is not implemented in md-vv. @@ -287937,8 +287958,8 @@ 71: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (4) 71: -71: Generated 2145 of the 2145 non-bonded parameter combinations 71: Generating 1-4 interactions: fudge = 0.5 +71: Generated 2145 of the 2145 non-bonded parameter combinations 71: 71: Generated 2145 of the 2145 1-4 parameter combinations 71: @@ -287948,6 +287969,8 @@ 71: 71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 71: +71: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +71: 71: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: 71: There are 5 atoms that are fully frozen and part of COMM removal 71: group(s), removing these atoms from the COMM removal group(s) @@ -287961,26 +287984,24 @@ 71: 71: Number of degrees of freedom in T-Coupling group System is 33.00 71: -71: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -71: 71: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm 71: 71: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm 71: 71: Note that mdrun will redetermine rlist based on the actual pair-list setup 71: +71: This run will generate roughly 0 Mb of data 71: 71: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. 71: You might want to consider using PME electrostatics. 71: 71: -71: This run will generate roughly 0 Mb of data 71: 71: There were 4 NOTEs 71: 71: There was 1 WARNING -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 71: @@ -287998,12 +288019,12 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.022 0.011 198.1 +71: Time: 0.045 0.023 199.1 71: (ns/day) (hour/ns) -71: Performance: 71.268 0.337 +71: Performance: 34.440 0.697 71: 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (43 ms) +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (290 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: @@ -288016,8 +288037,8 @@ 71: Setting nstcalcenergy (100) equal to nstenergy (4) 71: 71: Generated 2145 of the 2145 non-bonded parameter combinations -71: 71: Generating 1-4 interactions: fudge = 0.5 +71: 71: Generated 2145 of the 2145 1-4 parameter combinations 71: 71: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' @@ -288026,6 +288047,8 @@ 71: 71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 71: +71: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +71: 71: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: 71: There are 5 atoms that are fully frozen and part of COMM removal 71: group(s), removing these atoms from the COMM removal group(s) @@ -288039,26 +288062,24 @@ 71: 71: Number of degrees of freedom in T-Coupling group System is 33.00 71: -71: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -71: 71: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm 71: 71: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm 71: 71: Note that mdrun will redetermine rlist based on the actual pair-list setup 71: +71: This run will generate roughly 0 Mb of data +71: 71: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. 71: You might want to consider using PME electrostatics. 71: 71: 71: -71: This run will generate roughly 0 Mb of data -71: 71: There were 4 NOTEs 71: 71: There was 1 WARNING -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 71: @@ -288076,11 +288097,13 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.029 0.014 198.4 +71: Time: 0.151 0.075 199.7 71: (ns/day) (hour/ns) -71: Performance: 53.901 0.445 +71: Performance: 10.317 2.326 71: 71: +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (337 ms) +71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: 71: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -288091,19 +288114,8 @@ 71: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (4) 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (45 ms) -71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 -71: Generated 2145 of the 2145 non-bonded parameter combinations 71: Generating 1-4 interactions: fudge = 0.5 71: -71: Generated 2145 of the 2145 1-4 parameter combinations -71: -71: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' -71: -71: turning H bonds into constraints... -71: -71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' -71: 71: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: 71: There are 5 atoms that are fully frozen and part of COMM removal 71: group(s), removing these atoms from the COMM removal group(s) @@ -288116,6 +288128,15 @@ 71: the COMM correction will be too small. 71: 71: Number of degrees of freedom in T-Coupling group System is 33.00 +71: Generated 2145 of the 2145 non-bonded parameter combinations +71: +71: Generated 2145 of the 2145 1-4 parameter combinations +71: +71: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' +71: +71: turning H bonds into constraints... +71: +71: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 71: 71: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 71: @@ -288125,6 +288146,8 @@ 71: 71: Note that mdrun will redetermine rlist based on the actual pair-list setup 71: +71: This run will generate roughly 0 Mb of data +71: 71: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. 71: You might want to consider using PME electrostatics. @@ -288134,9 +288157,7 @@ 71: There were 4 NOTEs 71: 71: There was 1 WARNING -71: -71: This run will generate roughly 0 Mb of data -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 71: @@ -288153,13 +288174,16 @@ 71: 71: Writing final coordinates. 71: +71: NOTE: 10 % of the run time was spent in pair search, +71: you might want to increase nstlist (this has no effect on accuracy) +71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.031 0.016 198.2 +71: Time: 1.105 0.553 199.9 71: (ns/day) (hour/ns) -71: Performance: 49.801 0.482 +71: Performance: 1.407 17.056 71: 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (41 ms) +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (768 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: @@ -288171,8 +288195,8 @@ 71: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (4) 71: -71: Generated 2145 of the 2145 non-bonded parameter combinations 71: Generating 1-4 interactions: fudge = 0.5 +71: Generated 2145 of the 2145 non-bonded parameter combinations 71: 71: Generated 2145 of the 2145 1-4 parameter combinations 71: @@ -288180,6 +288204,8 @@ 71: 71: turning H bonds into constraints... 71: +71: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +71: 71: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: 71: There are 5 atoms that are fully frozen and part of COMM removal 71: group(s), removing these atoms from the COMM removal group(s) @@ -288193,26 +288219,24 @@ 71: 71: Number of degrees of freedom in T-Coupling group System is 33.00 71: -71: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -71: 71: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm 71: 71: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm 71: 71: Note that mdrun will redetermine rlist based on the actual pair-list setup 71: +71: This run will generate roughly 0 Mb of data +71: 71: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. 71: You might want to consider using PME electrostatics. 71: 71: 71: -71: This run will generate roughly 0 Mb of data -71: 71: There were 4 NOTEs 71: 71: There was 1 WARNING -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 71: @@ -288230,12 +288254,12 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.021 0.011 198.2 +71: Time: 0.066 0.033 199.3 71: (ns/day) (hour/ns) -71: Performance: 71.683 0.335 +71: Performance: 23.634 1.015 71: 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (62 ms) +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (424 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: @@ -288277,18 +288301,18 @@ 71: 71: Note that mdrun will redetermine rlist based on the actual pair-list setup 71: +71: This run will generate roughly 0 Mb of data 71: 71: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. 71: You might want to consider using PME electrostatics. 71: 71: -71: This run will generate roughly 0 Mb of data 71: 71: There were 4 NOTEs 71: 71: There was 1 WARNING -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 71: @@ -288306,12 +288330,12 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.020 0.010 197.7 +71: Time: 0.192 0.096 199.6 71: (ns/day) (hour/ns) -71: Performance: 75.722 0.317 +71: Performance: 8.088 2.967 71: 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (62 ms) +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (643 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: @@ -288324,8 +288348,8 @@ 71: Setting nstcalcenergy (100) equal to nstenergy (4) 71: 71: Generated 2145 of the 2145 non-bonded parameter combinations -71: 71: Generating 1-4 interactions: fudge = 0.5 +71: 71: Generated 2145 of the 2145 1-4 parameter combinations 71: 71: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' @@ -288353,19 +288377,19 @@ 71: 71: Note that mdrun will redetermine rlist based on the actual pair-list setup 71: +71: This run will generate roughly 0 Mb of data +71: 71: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. -71: You might want -71: to consider using PME electrostatics. +71: You might want to consider using PME electrostatics. 71: 71: 71: 71: There were 4 NOTEs 71: 71: There was 1 WARNING -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -71: This run will generate roughly 0 Mb of data 71: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 71: 71: Using 1 MPI process @@ -288382,13 +288406,13 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.020 0.010 197.5 +71: Time: 0.043 0.022 199.1 71: (ns/day) (hour/ns) -71: Performance: 76.768 0.313 +71: Performance: 35.785 0.671 71: 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (60 ms) -71: [----------] 12 tests from FreezeWorks/FreezeGroupTest (493 ms total) +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (527 ms) +71: [----------] 12 tests from FreezeWorks/FreezeGroupTest (3532 ms total) 71: 71: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 71: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -288408,16 +288432,18 @@ 71: Setting nstcalcenergy (100) equal to nstenergy (4) 71: 71: Generating 1-4 interactions: fudge = 0.5 -71: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 71: Generated 3 of the 3 non-bonded parameter combinations 71: 71: Generated 3 of the 3 1-4 parameter combinations 71: 71: Excluding 2 bonded neighbours molecule type 'SOL' 71: -71: Setting gen_seed to -1075842052 +71: Setting gen_seed to 2145640120 71: 71: Velocities were taken from a Maxwell distribution at 0 K +71: +71: This run will generate roughly 0 Mb of data +71: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 71: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 71: Net Acceleration in X direction, will not be corrected @@ -288425,12 +288451,10 @@ 71: Net Acceleration in Z direction, will not be corrected 71: 71: There were 3 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process -71: -71: This run will generate roughly 0 Mb of data 71: Using 2 OpenMP threads 71: 71: @@ -288444,12 +288468,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.021 0.011 198.2 +71: Time: 0.076 0.038 199.5 71: (ns/day) (hour/ns) -71: Performance: 144.794 0.166 +71: Performance: 40.887 0.587 71: -71: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (20 ms) -71: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: 71: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -288471,20 +288493,22 @@ 71: Net Acceleration in X direction, will not be corrected 71: Net Acceleration in Y direction, will not be corrected 71: Net Acceleration in Z direction, will not be corrected +71: +71: There were 3 NOTEs +71: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (70 ms) +71: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 71: Generated 3 of the 3 non-bonded parameter combinations 71: 71: Generated 3 of the 3 1-4 parameter combinations 71: 71: Excluding 2 bonded neighbours molecule type 'SOL' 71: -71: Setting gen_seed to -704677638 +71: Setting gen_seed to -2621773 71: 71: Velocities were taken from a Maxwell distribution at 0 K 71: 71: This run will generate roughly 0 Mb of data -71: -71: There were 3 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Can not increase nstlist because verlet-buffer-tolerance is not set or used 71: Using 1 MPI process @@ -288501,11 +288525,11 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.022 0.011 198.3 +71: Time: 0.046 0.023 199.1 71: (ns/day) (hour/ns) -71: Performance: 137.901 0.174 +71: Performance: 67.292 0.357 71: -71: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (21 ms) +71: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (34 ms) 71: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: @@ -288522,32 +288546,32 @@ 71: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (4) 71: -71: Generated 3 of the 3 non-bonded parameter combinations 71: Generating 1-4 interactions: fudge = 0.5 -71: -71: Generated 3 of the 3 1-4 parameter combinations -71: -71: Excluding 2 bonded neighbours molecule type 'SOL' -71: -71: Setting gen_seed to 2141970111 -71: -71: Velocities were taken from a Maxwell distribution at 0 K -71: 71: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 71: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 71: Net Acceleration in X direction, will not be corrected 71: Net Acceleration in Y direction, will not be corrected 71: Net Acceleration in Z direction, will not be corrected -71: This run will generate roughly 0 Mb of data 71: 71: There were 3 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process 71: Using 2 OpenMP threads 71: +71: Generated 3 of the 3 non-bonded parameter combinations +71: +71: Generated 3 of the 3 1-4 parameter combinations +71: +71: Excluding 2 bonded neighbours molecule type 'SOL' +71: +71: Setting gen_seed to 1540079567 +71: +71: Velocities were taken from a Maxwell distribution at 0 K +71: +71: This run will generate roughly 0 Mb of data 71: 71: NOTE: The number of threads is not equal to the number of (logical) cpus 71: and the -pin option is set to auto: will not pin threads to cpus. @@ -288559,11 +288583,11 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.020 0.010 198.2 +71: Time: 0.094 0.047 199.6 71: (ns/day) (hour/ns) -71: Performance: 151.793 0.158 +71: Performance: 33.129 0.724 71: -71: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (22 ms) +71: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (72 ms) 71: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: @@ -288580,26 +288604,26 @@ 71: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (4) 71: -71: Generated 3 of the 3 non-bonded parameter combinations 71: Generating 1-4 interactions: fudge = 0.5 +71: Generated 3 of the 3 non-bonded parameter combinations 71: 71: Generated 3 of the 3 1-4 parameter combinations 71: 71: Excluding 2 bonded neighbours molecule type 'SOL' 71: -71: Setting gen_seed to -67143826 +71: Setting gen_seed to -1906458693 71: 71: Velocities were taken from a Maxwell distribution at 0 K 71: +71: This run will generate roughly 0 Mb of data 71: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 71: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 71: Net Acceleration in X direction, will not be corrected 71: Net Acceleration in Y direction, will not be corrected 71: Net Acceleration in Z direction, will not be corrected -71: This run will generate roughly 0 Mb of data 71: 71: There were 3 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 71: Can not increase nstlist because verlet-buffer-tolerance is not set or used 71: Using 1 MPI process @@ -288616,19 +288640,19 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.019 0.009 197.9 +71: Time: 0.126 0.063 199.7 71: (ns/day) (hour/ns) -71: Performance: 165.634 0.145 +71: Performance: 24.601 0.976 71: -71: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (19 ms) -71: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (84 ms total) +71: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (77 ms) +71: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (255 ms total) 71: 71: [----------] Global test environment tear-down -71: [==========] 29 tests from 8 test suites ran. (5505 ms total) +71: [==========] 29 tests from 8 test suites ran. (15774 ms total) 71: [ PASSED ] 28 tests. 71: [ SKIPPED ] 1 test, listed below: 71: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -71/96 Test #71: MdrunTestsOneRank ............................ Passed 6.06 sec +71/96 Test #71: MdrunTestsOneRank ............................ Passed 16.85 sec test 72 Start 72: MdrunTestsTwoRanks @@ -288639,7 +288663,7 @@ 72: [----------] Global test environment set-up. 72: [----------] 1 test from CompelTest 72: [ RUN ] CompelTest.SwapCanRun -72: Setting the LD random seed to -1109459342 +72: Setting the LD random seed to -1079264385 72: 72: Generated 330891 of the 330891 non-bonded parameter combinations 72: Generating 1-4 interactions: fudge = 0.5 @@ -288686,6 +288710,7 @@ 72: 72: Note that mdrun will redetermine rlist based on the actual pair-list setup 72: +72: This run will generate roughly 1 Mb of data 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun_input.mdp]: 72: Removing center of mass motion in the presence of position restraints @@ -288698,10 +288723,9 @@ 72: You might want to consider using PME electrostatics. 72: 72: -72: This run will generate roughly 1 Mb of data 72: 72: There were 2 NOTEs -72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +72: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Update groups can not be used for this system because there are three or more consecutively coupled constraints 72: @@ -288727,20 +288751,20 @@ 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. -72: Average load imbalance: 1.3%. -72: The balanceable part of the MD step is 21%, load imbalance is computed from this. -72: Part of the total run time spent waiting due to load imbalance: 0.3%. +72: Average load imbalance: 26.7%. +72: The balanceable part of the MD step is 12%, load imbalance is computed from this. +72: Part of the total run time spent waiting due to load imbalance: 3.2%. 72: 72: -72: NOTE: 7 % of the run time was spent in domain decomposition, -72: 25 % of the run time was spent in pair search, +72: NOTE: 10 % of the run time was spent in domain decomposition, +72: 19 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.503 0.126 399.4 +72: Time: 2.927 0.732 399.8 72: (ns/day) (hour/ns) -72: Performance: 10.287 2.333 -72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +72: Performance: 1.770 13.557 +72: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps 72: @@ -288769,27 +288793,29 @@ 72: you might want to increase nstlist (this has no effect on accuracy) 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.343 0.086 399.3 +72: Time: 1.224 0.306 399.7 72: (ns/day) (hour/ns) -72: Performance: 15.091 1.590 -72: [ OK ] CompelTest.SwapCanRun (741 ms) -72: [----------] 1 test from CompelTest (742 ms total) +72: Performance: 4.230 5.673 +72: [ OK ] CompelTest.SwapCanRun (2226 ms) +72: [----------] 1 test from CompelTest (2226 ms total) 72: 72: [----------] 6 tests from BondedInteractionsTest 72: [ RUN ] BondedInteractionsTest.NormalBondWorks +72: Setting the LD random seed to -1082205195 +72: +72: Generated 3 of the 3 non-bonded parameter combinations +72: +72: Excluding 3 bonded neighbours molecule type 'butane' 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalBondWorks_input.mdp]: 72: For a correct single-point energy evaluation with nsteps = 0, use 72: continuation = yes to avoid constraining the input coordinates. 72: -72: Setting the LD random seed to -33827911 -72: -72: Generated 3 of the 3 non-bonded parameter combinations -72: -72: Excluding 3 bonded neighbours molecule type 'butane' 72: 72: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 72: +72: This run will generate roughly 0 Mb of data +72: 72: NOTE 2 [file BondedInteractionsTest_NormalBondWorks_butane1.top, line 31]: 72: In moleculetype 'butane' 2 atoms are not bound by a potential or 72: constraint to any other atom in the same moleculetype. Although @@ -288806,10 +288832,8 @@ 72: buffer of 10%. Check your energy drift! 72: 72: -72: This run will generate roughly 0 Mb of data -72: 72: There were 3 NOTEs -72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +72: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalBondWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used 72: Using 2 MPI processes @@ -288825,28 +288849,21 @@ 72: Reading frames from gro file 'A single butane', 4 atoms. 72: Reading frame 0 time 0.000 Last frame 0 time 0.000 72: -72: NOTE: 23 % of the run time was spent in domain decomposition, -72: 12 % of the run time was spent in pair search, +72: NOTE: 70 % of the run time was spent in domain decomposition, +72: 1 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.002 0.001 370.6 +72: Time: 0.090 0.023 399.0 72: (ns/day) (hour/ns) -72: Performance: 168.161 0.143 -72: [ OK ] BondedInteractionsTest.NormalBondWorks (8 ms) +72: Performance: 3.824 6.277 +72: [ OK ] BondedInteractionsTest.NormalBondWorks (269 ms) 72: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: 72: For a correct single-point energy evaluation with nsteps = 0, use 72: continuation = yes to avoid constraining the input coordinates. 72: -72: Setting the LD random seed to -18369041 -72: -72: Generated 3 of the 3 non-bonded parameter combinations -72: -72: Excluding 3 bonded neighbours molecule type 'butane' -72: -72: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 72: 72: NOTE 2 [file BondedInteractionsTest_TabulatedBondWorks_butane1.top, line 31]: 72: In moleculetype 'butane' 2 atoms are not bound by a potential or @@ -288864,10 +288881,17 @@ 72: buffer of 10%. Check your energy drift! 72: 72: -72: This run will generate roughly 0 Mb of data -72: 72: There were 3 NOTEs -72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +72: Setting the LD random seed to -71835905 +72: +72: Generated 3 of the 3 non-bonded parameter combinations +72: +72: Excluding 3 bonded neighbours molecule type 'butane' +72: +72: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero +72: +72: This run will generate roughly 0 Mb of data +72: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used 72: Using 2 MPI processes @@ -288883,28 +288907,21 @@ 72: Reading frames from gro file 'A single butane', 4 atoms. 72: Reading frame 0 time 0.000 Last frame 0 time 0.000 72: -72: NOTE: 12 % of the run time was spent in domain decomposition, -72: 11 % of the run time was spent in pair search, +72: NOTE: 66 % of the run time was spent in domain decomposition, +72: 0 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.003 0.001 381.0 +72: Time: 0.290 0.073 399.7 72: (ns/day) (hour/ns) -72: Performance: 126.554 0.190 -72: [ OK ] BondedInteractionsTest.TabulatedBondWorks (9 ms) +72: Performance: 1.190 20.164 +72: [ OK ] BondedInteractionsTest.TabulatedBondWorks (183 ms) 72: [ RUN ] BondedInteractionsTest.NormalAngleWorks 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: 72: For a correct single-point energy evaluation with nsteps = 0, use 72: continuation = yes to avoid constraining the input coordinates. 72: -72: Setting the LD random seed to -34914409 -72: -72: Generated 3 of the 3 non-bonded parameter combinations -72: -72: Excluding 3 bonded neighbours molecule type 'butane' -72: -72: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 72: 72: NOTE 2 [file BondedInteractionsTest_NormalAngleWorks_butane1.top, line 31]: 72: In moleculetype 'butane' 4 atoms are not bound by a potential or @@ -288922,11 +288939,18 @@ 72: buffer of 10%. Check your energy drift! 72: 72: -72: This run will generate roughly 0 Mb of data -72: 72: There were 3 NOTEs -72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +72: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +72: Setting the LD random seed to -204953 +72: +72: Generated 3 of the 3 non-bonded parameter combinations +72: +72: Excluding 3 bonded neighbours molecule type 'butane' +72: +72: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero +72: +72: This run will generate roughly 0 Mb of data 72: Can not increase nstlist because an NVE ensemble is used 72: Using 2 MPI processes 72: Using 2 OpenMP threads per MPI process @@ -288941,28 +288965,24 @@ 72: Reading frames from gro file 'A single butane', 4 atoms. 72: Reading frame 0 time 0.000 Last frame 0 time 0.000 72: -72: NOTE: 18 % of the run time was spent in domain decomposition, -72: 17 % of the run time was spent in pair search, +72: NOTE: 16 % of the run time was spent in domain decomposition, +72: 16 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: +72: NOTE: 11 % of the run time was spent communicating energies, +72: you might want to increase some nst* mdp options +72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.002 0.000 375.7 +72: Time: 0.002 0.001 377.1 72: (ns/day) (hour/ns) -72: Performance: 209.715 0.114 -72: [ OK ] BondedInteractionsTest.NormalAngleWorks (8 ms) +72: Performance: 144.177 0.166 +72: [ OK ] BondedInteractionsTest.NormalAngleWorks (139 ms) 72: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: 72: For a correct single-point energy evaluation with nsteps = 0, use 72: continuation = yes to avoid constraining the input coordinates. 72: -72: Setting the LD random seed to -676139601 -72: -72: Generated 3 of the 3 non-bonded parameter combinations -72: -72: Excluding 3 bonded neighbours molecule type 'butane' -72: -72: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 72: 72: NOTE 2 [file BondedInteractionsTest_TabulatedAngleWorks_butane1.top, line 31]: 72: In moleculetype 'butane' 4 atoms are not bound by a potential or @@ -288980,10 +289000,17 @@ 72: buffer of 10%. Check your energy drift! 72: 72: -72: This run will generate roughly 0 Mb of data -72: 72: There were 3 NOTEs -72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +72: Setting the LD random seed to -557532196 +72: +72: Generated 3 of the 3 non-bonded parameter combinations +72: +72: Excluding 3 bonded neighbours molecule type 'butane' +72: +72: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero +72: +72: This run will generate roughly 0 Mb of data +72: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used 72: Using 2 MPI processes @@ -288999,28 +289026,24 @@ 72: Reading frames from gro file 'A single butane', 4 atoms. 72: Reading frame 0 time 0.000 Last frame 0 time 0.000 72: -72: NOTE: 11 % of the run time was spent in domain decomposition, -72: 10 % of the run time was spent in pair search, +72: NOTE: 41 % of the run time was spent in domain decomposition, +72: 0 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: +72: NOTE: 11 % of the run time was spent communicating energies, +72: you might want to increase some nst* mdp options +72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.003 0.001 380.4 +72: Time: 0.209 0.052 399.1 72: (ns/day) (hour/ns) -72: Performance: 121.362 0.198 -72: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (9 ms) +72: Performance: 1.647 14.570 +72: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (260 ms) 72: [ RUN ] BondedInteractionsTest.NormalDihedralWorks 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: 72: For a correct single-point energy evaluation with nsteps = 0, use 72: continuation = yes to avoid constraining the input coordinates. 72: -72: Setting the LD random seed to -1371607874 -72: -72: Generated 3 of the 3 non-bonded parameter combinations -72: -72: Excluding 3 bonded neighbours molecule type 'butane' -72: -72: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 72: 72: NOTE 2 [file BondedInteractionsTest_NormalDihedralWorks_butane1.top, line 31]: 72: In moleculetype 'butane' 4 atoms are not bound by a potential or @@ -289038,10 +289061,17 @@ 72: buffer of 10%. Check your energy drift! 72: 72: -72: This run will generate roughly 0 Mb of data -72: 72: There were 3 NOTEs -72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +72: Setting the LD random seed to -528771 +72: +72: Generated 3 of the 3 non-bonded parameter combinations +72: +72: Excluding 3 bonded neighbours molecule type 'butane' +72: +72: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero +72: +72: This run will generate roughly 0 Mb of data +72: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used 72: Using 2 MPI processes @@ -289057,28 +289087,21 @@ 72: Reading frames from gro file 'A single butane', 4 atoms. 72: Reading frame 0 time 0.000 Last frame 0 time 0.000 72: -72: NOTE: 12 % of the run time was spent in domain decomposition, -72: 11 % of the run time was spent in pair search, +72: NOTE: 81 % of the run time was spent in domain decomposition, +72: 0 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.003 0.001 380.8 +72: Time: 0.629 0.157 399.8 72: (ns/day) (hour/ns) -72: Performance: 128.347 0.187 -72: [ OK ] BondedInteractionsTest.NormalDihedralWorks (9 ms) +72: Performance: 0.549 43.684 +72: [ OK ] BondedInteractionsTest.NormalDihedralWorks (296 ms) 72: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: 72: For a correct single-point energy evaluation with nsteps = 0, use 72: continuation = yes to avoid constraining the input coordinates. 72: -72: Setting the LD random seed to -371363857 -72: -72: Generated 3 of the 3 non-bonded parameter combinations -72: -72: Excluding 3 bonded neighbours molecule type 'butane' -72: -72: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 72: 72: NOTE 2 [file BondedInteractionsTest_TabulatedDihedralWorks_butane1.top, line 31]: 72: In moleculetype 'butane' 4 atoms are not bound by a potential or @@ -289096,10 +289119,17 @@ 72: buffer of 10%. Check your energy drift! 72: 72: -72: This run will generate roughly 0 Mb of data -72: 72: There were 3 NOTEs -72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +72: Setting the LD random seed to -1378586755 +72: +72: Generated 3 of the 3 non-bonded parameter combinations +72: +72: Excluding 3 bonded neighbours molecule type 'butane' +72: +72: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/butane1.gro', all velocities are zero +72: +72: This run will generate roughly 0 Mb of data +72: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used 72: Using 2 MPI processes @@ -289115,16 +289145,16 @@ 72: Reading frames from gro file 'A single butane', 4 atoms. 72: Reading frame 0 time 0.000 Last frame 0 time 0.000 72: -72: NOTE: 17 % of the run time was spent in domain decomposition, -72: 17 % of the run time was spent in pair search, +72: NOTE: 53 % of the run time was spent in domain decomposition, +72: 0 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.002 0.000 376.5 +72: Time: 0.282 0.071 399.7 72: (ns/day) (hour/ns) -72: Performance: 201.215 0.119 -72: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (9 ms) -72: [----------] 6 tests from BondedInteractionsTest (56 ms total) +72: Performance: 1.224 19.600 +72: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (291 ms) +72: [----------] 6 tests from BondedInteractionsTest (1441 ms total) 72: 72: [----------] 2 tests from BoxDeformationTest 72: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin @@ -289146,7 +289176,18 @@ 72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 72: 72: There were 3 NOTEs -72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +72: Setting the LD random seed to -13770753 +72: +72: Generated 1 of the 1 non-bonded parameter combinations +72: +72: Excluding 1 bonded neighbours molecule type 'Argon' +72: +72: Setting gen_seed to -547375137 +72: +72: Velocities were taken from a Maxwell distribution at 0 K +72: +72: This run will generate roughly 0 Mb of data +72: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used 72: Using 2 MPI processes @@ -289157,30 +289198,19 @@ 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). -72: Setting the LD random seed to -201860097 -72: -72: Generated 1 of the 1 non-bonded parameter combinations -72: -72: Excluding 1 bonded neighbours molecule type 'Argon' -72: -72: Setting gen_seed to 2147286334 -72: -72: Velocities were taken from a Maxwell distribution at 0 K -72: -72: This run will generate roughly 0 Mb of data 72: starting mdrun 'Argon' 72: 0 steps, 0.0 ps. 72: -72: NOTE: 48 % of the run time was spent in domain decomposition, -72: 14 % of the run time was spent in pair search, +72: NOTE: 98 % of the run time was spent in domain decomposition, +72: 0 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.002 0.001 328.1 +72: Time: 0.138 0.035 398.1 72: (ns/day) (hour/ns) -72: Performance: 344.066 0.070 +72: Performance: 4.976 4.823 72: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as single precision energy file -72: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (10 ms) +72: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (317 ms) 72: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: @@ -289191,7 +289221,7 @@ 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: 72: Setting nstcalcenergy (100) equal to nstenergy (10) 72: -72: Setting the LD random seed to -138706946 +72: Setting the LD random seed to -859853057 72: 72: Generated 330891 of the 330891 non-bonded parameter combinations 72: Generating 1-4 interactions: fudge = 0.5 @@ -289204,6 +289234,8 @@ 72: Number of degrees of freedom in T-Coupling group rest is 1293.00 72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 72: +72: There were 2 NOTEs +72: 72: The largest distance between excluded atoms is 0.152 nm between atom 41 and 42 72: Calculating fourier grid dimensions for X Y Z 72: Using a fourier grid of 16x16x16, spacing 0.116 0.116 0.116 @@ -289211,9 +289243,7 @@ 72: Estimate for the relative computational load of the PME mesh part: 0.20 72: 72: This run will generate roughly 0 Mb of data -72: -72: There were 2 NOTEs -72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +72: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used 72: Using 2 MPI processes @@ -289231,21 +289261,26 @@ 72: 72: 72: Dynamic load balancing report: -72: DLB was off during the run due to low measured imbalance. -72: Average load imbalance: 1.6%. -72: The balanceable part of the MD step is 49%, load imbalance is computed from this. -72: Part of the total run time spent waiting due to load imbalance: 0.8%. +72: DLB got disabled because it was unsuitable to use. +72: Average load imbalance: 28.9%. +72: The balanceable part of the MD step is 15%, load imbalance is computed from this. +72: Part of the total run time spent waiting due to load imbalance: 4.2%. +72: 72: +72: NOTE: 6 % of the run time was spent communicating energies, +72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.103 0.026 397.6 +72: Time: 4.159 1.053 394.7 72: (ns/day) (hour/ns) -72: Performance: 140.464 0.171 +72: Performance: 3.445 6.967 72: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as single precision energy file -72: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (358 ms) -72: [----------] 2 tests from BoxDeformationTest (369 ms total) +72: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (3504 ms) +72: [----------] 2 tests from BoxDeformationTest (3821 ms total) 72: 72: [----------] 1 test from PositionRestraintCommTest +72: [ RUN ] PositionRestraintCommTest.PositionRestraintsTwoCOMs +72: Setting the LD random seed to -18882577 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs_input.mdp]: 72: You have set rlist larger than the interaction cut-off, but you also have @@ -289256,8 +289291,6 @@ 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs_input.mdp]: 72: Setting nstcalcenergy (100) equal to nstenergy (10) 72: -72: [ RUN ] PositionRestraintCommTest.PositionRestraintsTwoCOMs -72: Setting the LD random seed to -1117159761 72: 72: Generated 330891 of the 330891 non-bonded parameter combinations 72: Generating 1-4 interactions: fudge = 0.5 @@ -289291,6 +289324,16 @@ 72: 72: Number of degrees of freedom in T-Coupling group System is 29527.73 72: +72: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs_input.mdp]: +72: Removing center of mass motion in the presence of position restraints +72: might cause artifacts. When you are using position restraints to +72: equilibrate a macro-molecule, the artifacts are usually negligible. +72: +72: +72: There were 4 NOTEs +72: +72: There was 1 WARNING +72: 72: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 72: 72: Calculated rlist for 1x1 atom pair-list as 0.990 nm, buffer size 0.090 nm @@ -289305,17 +289348,7 @@ 72: Chain1: 2.228 2.186 2.401 72: 72: This run will generate roughly 1 Mb of data -72: -72: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs_input.mdp]: -72: Removing center of mass motion in the presence of position restraints -72: might cause artifacts. When you are using position restraints to -72: equilibrate a macro-molecule, the artifacts are usually negligible. -72: -72: -72: There were 4 NOTEs -72: -72: There was 1 WARNING -72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +72: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Changing nstlist from 10 to 20, rlist from 0.965 to 1.066 72: @@ -289332,16 +289365,16 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 22 % of the run time was spent communicating energies, +72: NOTE: 8 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.484 0.121 399.5 +72: Time: 8.974 2.257 397.5 72: (ns/day) (hour/ns) -72: Performance: 15.680 1.531 +72: Performance: 0.842 28.504 72: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs.edr as single precision energy file -72: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (569 ms) -72: [----------] 1 test from PositionRestraintCommTest (569 ms total) +72: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (4453 ms) +72: [----------] 1 test from PositionRestraintCommTest (4453 ms total) 72: 72: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 72: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 @@ -289350,12 +289383,12 @@ 72: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 72: < 0 72: -72: Setting the LD random seed to 2080325063 +72: Setting the LD random seed to -882280978 72: 72: Generated 2211 of the 2211 non-bonded parameter combinations -72: Generating 1-4 interactions: fudge = 0.5 72: 72: Generated 2211 of the 2211 1-4 parameter combinations +72: Generating 1-4 interactions: fudge = 0.5 72: 72: Excluding 3 bonded neighbours molecule type 'Protein_chain_A' 72: @@ -289365,8 +289398,6 @@ 72: For energy conservation with LINCS, lincs_iter should be 2 or larger. 72: 72: -72: -72: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/ala.gro' 72: Number of degrees of freedom in T-Coupling group rest is 54.00 72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 72: @@ -289379,6 +289410,8 @@ 72: 72: There were 3 NOTEs 72: +72: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/ala.gro' +72: 72: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 72: Calculating fourier grid dimensions for X Y Z 72: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 @@ -289386,7 +289419,7 @@ 72: Estimate for the relative computational load of the PME mesh part: 0.94 72: 72: This run will generate roughly 0 Mb of data -72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +72: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used 72: Using 2 MPI processes @@ -289402,19 +289435,19 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 41 % of the run time was spent communicating energies, +72: NOTE: 11 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.050 0.013 394.2 +72: Time: 0.381 0.095 399.4 72: (ns/day) (hour/ns) -72: Performance: 33.858 0.709 +72: Performance: 4.528 5.300 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 72: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 72: < 0 72: -72: Setting the LD random seed to 1046998989 +72: Setting the LD random seed to 1598873395 72: 72: Generated 2211 of the 2211 non-bonded parameter combinations 72: Generating 1-4 interactions: fudge = 0.5 @@ -289434,11 +289467,6 @@ 72: Number of degrees of freedom in T-Coupling group rest is 54.00 72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 72: -72: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 -72: Calculating fourier grid dimensions for X Y Z -72: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 -72: -72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 72: The optimal PME mesh load for parallel simulations is below 0.5 72: and for highly parallel simulations between 0.25 and 0.33, @@ -289447,10 +289475,15 @@ 72: 72: 72: There were 3 NOTEs +72: +72: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 +72: Calculating fourier grid dimensions for X Y Z +72: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 +72: 72: Estimate for the relative computational load of the PME mesh part: 0.94 72: 72: This run will generate roughly 0 Mb of data -72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +72: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used 72: Using 2 MPI processes @@ -289466,13 +289499,17 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 45 % of the run time was spent communicating energies, +72: NOTE: 16 % of the run time was spent in domain decomposition, +72: 0 % of the run time was spent in pair search, +72: you might want to increase nstlist (this has no effect on accuracy) +72: +72: NOTE: 25 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.065 0.016 395.2 +72: Time: 2.049 0.512 399.8 72: (ns/day) (hour/ns) -72: Performance: 26.261 0.914 +72: Performance: 0.843 28.465 72: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (single precision) @@ -289480,21 +289517,21 @@ 72: 72: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -72: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file -72: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file +72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file +72: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (single precision) 72: 72: 72: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (457 ms) +72: [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (2359 ms) 72: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 -72: +72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 72: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 72: < 0 72: -72: Setting the LD random seed to -1581637 +72: Setting the LD random seed to -1503675393 72: 72: Generated 2211 of the 2211 non-bonded parameter combinations 72: Generating 1-4 interactions: fudge = 0.5 @@ -289511,15 +289548,17 @@ 72: 72: 72: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/ala.gro' -72: 72: Number of degrees of freedom in T-Coupling group rest is 54.00 72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature +72: 72: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 72: Calculating fourier grid dimensions for X Y Z 72: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 72: 72: Estimate for the relative computational load of the PME mesh part: 0.94 72: +72: This run will generate roughly 0 Mb of data +72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 72: The optimal PME mesh load for parallel simulations is below 0.5 72: and for highly parallel simulations between 0.25 and 0.33, @@ -289528,9 +289567,7 @@ 72: 72: 72: There were 3 NOTEs -72: -72: This run will generate roughly 0 Mb of data -72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +72: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used 72: Using 2 MPI processes @@ -289546,19 +289583,23 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 40 % of the run time was spent communicating energies, +72: NOTE: 19 % of the run time was spent in domain decomposition, +72: 0 % of the run time was spent in pair search, +72: you might want to increase nstlist (this has no effect on accuracy) +72: +72: NOTE: 6 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.049 0.012 394.8 +72: Time: 1.994 0.499 399.9 72: (ns/day) (hour/ns) -72: Performance: 34.704 0.692 +72: Performance: 0.866 27.701 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 72: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 72: < 0 72: -72: Setting the LD random seed to -1621107376 +72: Setting the LD random seed to -1078067337 72: 72: Generated 2211 of the 2211 non-bonded parameter combinations 72: Generating 1-4 interactions: fudge = 0.5 @@ -289569,20 +289610,14 @@ 72: 72: turning H bonds into constraints... 72: +72: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/ala.gro' +72: 72: NOTE 2 [file ala.top, line 256]: 72: For energy conservation with LINCS, lincs_iter should be 2 or larger. 72: 72: -72: -72: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/ala.gro' -72: 72: Number of degrees of freedom in T-Coupling group rest is 54.00 72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -72: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 -72: Calculating fourier grid dimensions for X Y Z -72: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 -72: -72: Estimate for the relative computational load of the PME mesh part: 0.94 72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 72: The optimal PME mesh load for parallel simulations is below 0.5 @@ -289591,10 +289626,16 @@ 72: 72: 72: -72: This run will generate roughly 0 Mb of data -72: 72: There were 3 NOTEs -72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +72: +72: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 +72: Calculating fourier grid dimensions for X Y Z +72: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 +72: +72: Estimate for the relative computational load of the PME mesh part: 0.94 +72: +72: This run will generate roughly 0 Mb of data +72: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. 72: Can not increase nstlist because an NVE ensemble is used @@ -289612,27 +289653,27 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 41 % of the run time was spent communicating energies, +72: NOTE: 6 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.041 0.010 393.7 +72: Time: 2.599 0.669 388.1 72: (ns/day) (hour/ns) -72: Performance: 41.419 0.579 +72: Performance: 0.645 37.194 72: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file -72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file -72: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 72: 72: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file +72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file +72: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 72: 72: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file -72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (68 ms) -72: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (525 ms total) +72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (1806 ms) +72: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (4172 ms total) 72: 72: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 72: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 @@ -289641,7 +289682,12 @@ 72: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 72: < 0 72: -72: Setting the LD random seed to -30456093 +72: Generating 1-4 interactions: fudge = 0.5 +72: Pull group 1 'FirstWaterMolecule' has 3 atoms +72: Pull group 2 'SecondWaterMolecule' has 3 atoms +72: Number of degrees of freedom in T-Coupling group rest is 9.00 +72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature +72: Setting the LD random seed to -1495282216 72: 72: Generated 3 of the 3 non-bonded parameter combinations 72: @@ -289650,21 +289696,16 @@ 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: 72: turning H bonds into constraints... -72: Generating 1-4 interactions: fudge = 0.5 -72: Pull group 1 'FirstWaterMolecule' has 3 atoms -72: Pull group 2 'SecondWaterMolecule' has 3 atoms -72: Number of degrees of freedom in T-Coupling group rest is 9.00 -72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 72: 72: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' -72: -72: This run will generate roughly 0 Mb of data 72: Pull group natoms pbc atom distance at start reference at t=0 72: 1 3 2 72: 2 3 5 1.112 nm 1.000 nm 72: 72: There was 1 NOTE -72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +72: +72: This run will generate roughly 0 Mb of data +72: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used 72: Using 2 MPI processes @@ -289680,20 +289721,24 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 48 % of the run time was spent communicating energies, +72: NOTE: 45 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.055 0.014 397.2 +72: Time: 0.063 0.016 395.2 72: (ns/day) (hour/ns) -72: Performance: 31.271 0.767 +72: Performance: 27.030 0.888 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 72: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 72: < 0 72: -72: Setting the LD random seed to -5479505 72: Generating 1-4 interactions: fudge = 0.5 +72: Pull group 1 'FirstWaterMolecule' has 3 atoms +72: Pull group 2 'SecondWaterMolecule' has 3 atoms +72: Number of degrees of freedom in T-Coupling group rest is 9.00 +72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature +72: Setting the LD random seed to -176439324 72: 72: Generated 3 of the 3 non-bonded parameter combinations 72: @@ -289704,22 +289749,18 @@ 72: turning H bonds into constraints... 72: 72: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2.gro' -72: Pull group 1 'FirstWaterMolecule' has 3 atoms -72: Pull group 2 'SecondWaterMolecule' has 3 atoms -72: Number of degrees of freedom in T-Coupling group rest is 9.00 -72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 72: Pull group natoms pbc atom distance at start reference at t=0 72: 1 3 2 72: 2 3 5 1.112 nm 1.000 nm 72: 72: There was 1 NOTE -72: -72: This run will generate roughly 0 Mb of data -72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +72: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. 72: Can not increase nstlist because an NVE ensemble is used 72: +72: This run will generate roughly 0 Mb of data +72: 72: Using 2 MPI processes 72: Using 2 OpenMP threads per MPI process 72: @@ -289733,30 +289774,31 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 48 % of the run time was spent communicating energies, +72: NOTE: 47 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.052 0.013 397.2 +72: Time: 0.124 0.032 391.8 72: (ns/day) (hour/ns) -72: Performance: 32.853 0.731 +72: Performance: 13.614 1.763 72: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file -72: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file -72: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 +72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 72: 72: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 +72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 72: 72: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -72: [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (44 ms) -72: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (44 ms total) +72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file +72: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file +72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (140 ms) +72: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (140 ms total) 72: 72: [----------] 12 tests from FreezeWorks/FreezeGroupTest -72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 +72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 +72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]: 72: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 72: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -289766,7 +289808,6 @@ 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]: 72: Setting nstcalcenergy (100) equal to nstenergy (4) 72: -72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 72: Generated 2145 of the 2145 non-bonded parameter combinations 72: Generating 1-4 interactions: fudge = 0.5 72: @@ -289816,7 +289857,7 @@ 72: There were 5 NOTEs 72: 72: There was 1 WARNING -72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +72: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used 72: Using 2 MPI processes @@ -289835,23 +289876,23 @@ 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. -72: Average load imbalance: 2.3%. -72: The balanceable part of the MD step is 42%, load imbalance is computed from this. -72: Part of the total run time spent waiting due to load imbalance: 1.0%. +72: Average load imbalance: 3.0%. +72: The balanceable part of the MD step is 41%, load imbalance is computed from this. +72: Part of the total run time spent waiting due to load imbalance: 1.2%. 72: 72: -72: NOTE: 45 % of the run time was spent communicating energies, +72: NOTE: 39 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.038 0.010 395.1 +72: Time: 0.200 0.064 314.1 72: (ns/day) (hour/ns) -72: Performance: 79.936 0.300 +72: Performance: 12.232 1.962 72: 72: 72: 72: -72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (28 ms) +72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (294 ms) 72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: @@ -289900,18 +289941,18 @@ 72: 72: Note that mdrun will redetermine rlist based on the actual pair-list setup 72: -72: 72: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. 72: You might want to consider using PME electrostatics. 72: 72: +72: 72: This run will generate roughly 0 Mb of data 72: 72: There were 5 NOTEs 72: 72: There was 1 WARNING -72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +72: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used 72: Using 2 MPI processes @@ -289930,23 +289971,23 @@ 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. -72: Average load imbalance: 2.9%. -72: The balanceable part of the MD step is 40%, load imbalance is computed from this. -72: Part of the total run time spent waiting due to load imbalance: 1.2%. +72: Average load imbalance: 5.8%. +72: The balanceable part of the MD step is 47%, load imbalance is computed from this. +72: Part of the total run time spent waiting due to load imbalance: 2.7%. 72: 72: -72: NOTE: 45 % of the run time was spent communicating energies, +72: NOTE: 43 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.038 0.010 394.8 +72: Time: 0.059 0.015 384.6 72: (ns/day) (hour/ns) -72: Performance: 80.390 0.299 +72: Performance: 51.000 0.471 72: 72: 72: 72: -72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (27 ms) +72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (90 ms) 72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: @@ -289959,9 +290000,9 @@ 72: Setting nstcalcenergy (100) equal to nstenergy (4) 72: 72: Generated 2145 of the 2145 non-bonded parameter combinations -72: Generating 1-4 interactions: fudge = 0.5 72: 72: Generated 2145 of the 2145 1-4 parameter combinations +72: Generating 1-4 interactions: fudge = 0.5 72: 72: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 72: @@ -289969,6 +290010,8 @@ 72: 72: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 72: +72: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K +72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 72: There are 5 atoms that are fully frozen and part of COMM removal 72: group(s), removing these atoms from the COMM removal group(s) @@ -289988,14 +290031,14 @@ 72: determining the Verlet buffer size 72: 72: -72: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K -72: 72: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm 72: 72: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm 72: 72: Note that mdrun will redetermine rlist based on the actual pair-list setup 72: +72: This run will generate roughly 0 Mb of data +72: 72: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. 72: You might want to consider using PME electrostatics. @@ -290005,9 +290048,7 @@ 72: There were 5 NOTEs 72: 72: There was 1 WARNING -72: -72: This run will generate roughly 0 Mb of data -72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +72: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used 72: Using 2 MPI processes @@ -290026,23 +290067,29 @@ 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. -72: Average load imbalance: 2.6%. -72: The balanceable part of the MD step is 40%, load imbalance is computed from this. -72: Part of the total run time spent waiting due to load imbalance: 1.1%. -72: +72: Average load imbalance: 20.1%. +72: The balanceable part of the MD step is 30%, load imbalance is computed from this. +72: Part of the total run time spent waiting due to load imbalance: 5.9%. +72: +72: NOTE: 5.9 % of the available CPU time was lost due to load imbalance +72: in the domain decomposition. +72: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) +72: You can also consider manually changing the decomposition (option -dd); +72: e.g. by using fewer domains along the box dimension in which there is +72: considerable inhomogeneity in the simulated system. 72: -72: NOTE: 45 % of the run time was spent communicating energies, +72: NOTE: 15 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.037 0.009 394.9 +72: Time: 0.608 0.152 399.4 72: (ns/day) (hour/ns) -72: Performance: 83.936 0.286 +72: Performance: 5.108 4.699 72: 72: 72: 72: -72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (27 ms) +72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (327 ms) 72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: @@ -290054,7 +290101,6 @@ 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: 72: Setting nstcalcenergy (100) equal to nstenergy (4) 72: -72: Generating 1-4 interactions: fudge = 0.5 72: Generated 2145 of the 2145 non-bonded parameter combinations 72: 72: Generated 2145 of the 2145 1-4 parameter combinations @@ -290065,6 +290111,9 @@ 72: 72: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 72: +72: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K +72: Generating 1-4 interactions: fudge = 0.5 +72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: 72: There are 5 atoms that are fully frozen and part of COMM removal 72: group(s), removing these atoms from the COMM removal group(s) @@ -290084,26 +290133,24 @@ 72: determining the Verlet buffer size 72: 72: -72: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K -72: 72: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm 72: 72: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm 72: 72: Note that mdrun will redetermine rlist based on the actual pair-list setup 72: +72: This run will generate roughly 0 Mb of data +72: 72: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. 72: You might want to consider using PME electrostatics. 72: 72: 72: -72: This run will generate roughly 0 Mb of data -72: 72: There were 5 NOTEs 72: 72: There was 1 WARNING -72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +72: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used 72: Using 2 MPI processes @@ -290122,23 +290169,29 @@ 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. -72: Average load imbalance: 3.5%. -72: The balanceable part of the MD step is 49%, load imbalance is computed from this. -72: Part of the total run time spent waiting due to load imbalance: 1.7%. -72: +72: Average load imbalance: 21.6%. +72: The balanceable part of the MD step is 59%, load imbalance is computed from this. +72: Part of the total run time spent waiting due to load imbalance: 12.7%. +72: +72: NOTE: 12.7 % of the available CPU time was lost due to load imbalance +72: in the domain decomposition. +72: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) +72: You can also consider manually changing the decomposition (option -dd); +72: e.g. by using fewer domains along the box dimension in which there is +72: considerable inhomogeneity in the simulated system. 72: -72: NOTE: 50 % of the run time was spent communicating energies, +72: NOTE: 8 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.823 0.206 399.7 +72: Time: 1.856 0.464 399.8 72: (ns/day) (hour/ns) -72: Performance: 3.779 6.351 +72: Performance: 1.675 14.328 72: 72: 72: 72: -72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (218 ms) +72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (579 ms) 72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: @@ -290151,7 +290204,6 @@ 72: Setting nstcalcenergy (100) equal to nstenergy (4) 72: 72: Generated 2145 of the 2145 non-bonded parameter combinations -72: Generating 1-4 interactions: fudge = 0.5 72: 72: Generated 2145 of the 2145 1-4 parameter combinations 72: @@ -290161,6 +290213,9 @@ 72: 72: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 72: +72: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K +72: Generating 1-4 interactions: fudge = 0.5 +72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 72: There are 5 atoms that are fully frozen and part of COMM removal 72: group(s), removing these atoms from the COMM removal group(s) @@ -290179,26 +290234,24 @@ 72: determining the Verlet buffer size 72: 72: -72: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K -72: 72: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm 72: 72: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm 72: 72: Note that mdrun will redetermine rlist based on the actual pair-list setup 72: +72: This run will generate roughly 0 Mb of data +72: 72: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. 72: You might want to consider using PME electrostatics. 72: 72: 72: -72: This run will generate roughly 0 Mb of data -72: 72: There were 5 NOTEs 72: 72: There was 1 WARNING -72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +72: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used 72: Using 2 MPI processes @@ -290217,23 +290270,23 @@ 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. -72: Average load imbalance: 4.7%. -72: The balanceable part of the MD step is 52%, load imbalance is computed from this. -72: Part of the total run time spent waiting due to load imbalance: 2.5%. +72: Average load imbalance: 2.1%. +72: The balanceable part of the MD step is 43%, load imbalance is computed from this. +72: Part of the total run time spent waiting due to load imbalance: 0.9%. 72: 72: -72: NOTE: 44 % of the run time was spent communicating energies, +72: NOTE: 46 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.040 0.010 396.0 +72: Time: 0.124 0.031 396.1 72: (ns/day) (hour/ns) -72: Performance: 77.482 0.310 +72: Performance: 24.825 0.967 72: 72: 72: 72: -72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (36 ms) +72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (184 ms) 72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 72: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 (0 ms) 72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 @@ -290258,6 +290311,8 @@ 72: 72: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 72: +72: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: 72: There are 5 atoms that are fully frozen and part of COMM removal 72: group(s), removing these atoms from the COMM removal group(s) @@ -290271,8 +290326,6 @@ 72: 72: Number of degrees of freedom in T-Coupling group System is 33.00 72: -72: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -72: 72: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm 72: 72: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm @@ -290290,7 +290343,7 @@ 72: There were 4 NOTEs 72: 72: There was 1 WARNING -72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +72: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 72: @@ -290307,18 +290360,18 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 41 % of the run time was spent communicating energies, +72: NOTE: 24 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.035 0.009 395.9 +72: Time: 0.263 0.066 399.1 72: (ns/day) (hour/ns) -72: Performance: 89.193 0.269 +72: Performance: 11.811 2.032 72: 72: 72: 72: -72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (25 ms) +72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (457 ms) 72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: @@ -290341,6 +290394,8 @@ 72: 72: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/alanine_vacuo.gro' 72: +72: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: 72: There are 5 atoms that are fully frozen and part of COMM removal 72: group(s), removing these atoms from the COMM removal group(s) @@ -290354,8 +290409,6 @@ 72: 72: Number of degrees of freedom in T-Coupling group System is 33.00 72: -72: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -72: 72: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm 72: 72: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm @@ -290373,7 +290426,7 @@ 72: There were 4 NOTEs 72: 72: There was 1 WARNING -72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +72: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 72: @@ -290390,18 +290443,19 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 45 % of the run time was spent communicating energies, -72: you might want to increase some nst* mdp options +72: NOTE: 11 % of the run time was spent in domain decomposition, +72: 0 % of the run time was spent in pair search, +72: you might want to increase nstlist (this has no effect on accuracy) 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.050 0.013 396.9 +72: Time: 3.836 0.977 392.7 72: (ns/day) (hour/ns) -72: Performance: 61.772 0.389 +72: Performance: 0.796 30.148 72: 72: 72: 72: -72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (28 ms) +72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (1279 ms) 72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: @@ -290451,12 +290505,12 @@ 72: 72: 72: -72: This run will generate roughly 0 Mb of data -72: 72: There were 4 NOTEs 72: 72: There was 1 WARNING -72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +72: +72: This run will generate roughly 0 Mb of data +72: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 72: @@ -290473,18 +290527,22 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 42 % of the run time was spent communicating energies, +72: NOTE: 22 % of the run time was spent in domain decomposition, +72: 0 % of the run time was spent in pair search, +72: you might want to increase nstlist (this has no effect on accuracy) +72: +72: NOTE: 10 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.032 0.008 395.6 +72: Time: 1.336 0.346 386.2 72: (ns/day) (hour/ns) -72: Performance: 96.242 0.249 +72: Performance: 2.248 10.676 72: 72: 72: 72: -72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (24 ms) +72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (744 ms) 72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: @@ -290537,7 +290595,7 @@ 72: There were 4 NOTEs 72: 72: There was 1 WARNING -72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +72: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 72: @@ -290554,18 +290612,18 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 44 % of the run time was spent communicating energies, +72: NOTE: 46 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.034 0.009 395.9 +72: Time: 0.236 0.071 333.0 72: (ns/day) (hour/ns) -72: Performance: 89.749 0.267 +72: Performance: 10.975 2.187 72: 72: 72: 72: -72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (47 ms) +72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (647 ms) 72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: @@ -290577,15 +290635,17 @@ 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: 72: Setting nstcalcenergy (100) equal to nstenergy (4) 72: -72: Generating 1-4 interactions: fudge = 0.5 72: Generated 2145 of the 2145 non-bonded parameter combinations 72: 72: Generated 2145 of the 2145 1-4 parameter combinations +72: Generating 1-4 interactions: fudge = 0.5 72: 72: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 72: 72: turning H bonds into constraints... 72: +72: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: 72: There are 5 atoms that are fully frozen and part of COMM removal 72: group(s), removing these atoms from the COMM removal group(s) @@ -290599,8 +290659,6 @@ 72: 72: Number of degrees of freedom in T-Coupling group System is 33.00 72: -72: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -72: 72: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm 72: 72: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm @@ -290618,7 +290676,7 @@ 72: There were 4 NOTEs 72: 72: There was 1 WARNING -72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +72: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 72: @@ -290635,18 +290693,18 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 43 % of the run time was spent communicating energies, +72: NOTE: 6 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.033 0.008 396.5 +72: Time: 6.672 1.686 395.7 72: (ns/day) (hour/ns) -72: Performance: 92.356 0.260 +72: Performance: 0.461 52.038 72: 72: 72: 72: -72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (47 ms) +72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (2496 ms) 72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: @@ -290699,7 +290757,7 @@ 72: There were 4 NOTEs 72: 72: There was 1 WARNING -72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +72: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 72: @@ -290716,21 +290774,26 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 44 % of the run time was spent communicating energies, +72: NOTE: 14 % of the run time was spent in domain decomposition, +72: 0 % of the run time was spent in pair search, +72: you might want to increase nstlist (this has no effect on accuracy) +72: +72: NOTE: 8 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.030 0.008 396.3 +72: Time: 4.040 1.028 392.9 72: (ns/day) (hour/ns) -72: Performance: 101.301 0.237 +72: Performance: 0.756 31.735 72: 72: 72: 72: -72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (38 ms) -72: [----------] 12 tests from FreezeWorks/FreezeGroupTest (552 ms total) +72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (1899 ms) +72: [----------] 12 tests from FreezeWorks/FreezeGroupTest (9029 ms total) 72: 72: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest +72: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0_input.mdp]: 72: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -290755,7 +290818,18 @@ 72: Net Acceleration in Z direction, will not be corrected 72: 72: There were 3 NOTEs -72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +72: Generated 3 of the 3 non-bonded parameter combinations +72: +72: Generated 3 of the 3 1-4 parameter combinations +72: +72: Excluding 2 bonded neighbours molecule type 'SOL' +72: +72: Setting gen_seed to 2123601645 +72: +72: Velocities were taken from a Maxwell distribution at 0 K +72: +72: This run will generate roughly 0 Mb of data +72: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used 72: Using 2 MPI processes @@ -290768,39 +290842,31 @@ 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). 72: starting mdrun 'spc2' 72: 8 steps, 0.0 ps. -72: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 -72: Generated 3 of the 3 non-bonded parameter combinations -72: -72: Generated 3 of the 3 1-4 parameter combinations -72: -72: Excluding 2 bonded neighbours molecule type 'SOL' -72: -72: Setting gen_seed to -285302930 -72: -72: Velocities were taken from a Maxwell distribution at 0 K -72: -72: This run will generate roughly 0 Mb of data 72: 72: Writing final coordinates. 72: 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. -72: Average load imbalance: 1.4%. -72: The balanceable part of the MD step is 42%, load imbalance is computed from this. -72: Part of the total run time spent waiting due to load imbalance: 0.6%. +72: Average load imbalance: 1.9%. +72: The balanceable part of the MD step is 25%, load imbalance is computed from this. +72: Part of the total run time spent waiting due to load imbalance: 0.5%. 72: 72: -72: NOTE: 46 % of the run time was spent communicating energies, +72: NOTE: 28 % of the run time was spent in domain decomposition, +72: 8 % of the run time was spent in pair search, +72: you might want to increase nstlist (this has no effect on accuracy) +72: +72: NOTE: 8 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.034 0.009 395.7 +72: Time: 3.440 0.860 399.9 72: (ns/day) (hour/ns) -72: Performance: 178.810 0.134 +72: Performance: 1.808 13.276 72: 72: -72: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (16 ms) +72: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (1081 ms) 72: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: @@ -290817,26 +290883,26 @@ 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: 72: Setting nstcalcenergy (100) equal to nstenergy (4) 72: -72: Generated 3 of the 3 non-bonded parameter combinations 72: Generating 1-4 interactions: fudge = 0.5 +72: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 +72: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 +72: Net Acceleration in X direction, will not be corrected +72: Net Acceleration in Y direction, will not be corrected +72: Net Acceleration in Z direction, will not be corrected +72: +72: There were 3 NOTEs +72: Generated 3 of the 3 non-bonded parameter combinations 72: 72: Generated 3 of the 3 1-4 parameter combinations 72: 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: -72: Setting gen_seed to -872696335 +72: Setting gen_seed to 2143784959 72: 72: Velocities were taken from a Maxwell distribution at 0 K -72: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 -72: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 -72: Net Acceleration in X direction, will not be corrected -72: Net Acceleration in Y direction, will not be corrected -72: Net Acceleration in Z direction, will not be corrected 72: 72: This run will generate roughly 0 Mb of data -72: -72: There were 3 NOTEs -72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +72: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Can not increase nstlist because verlet-buffer-tolerance is not set or used 72: Using 2 MPI processes @@ -290855,21 +290921,21 @@ 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. -72: Average load imbalance: 0.4%. -72: The balanceable part of the MD step is 42%, load imbalance is computed from this. -72: Part of the total run time spent waiting due to load imbalance: 0.2%. +72: Average load imbalance: 2.4%. +72: The balanceable part of the MD step is 26%, load imbalance is computed from this. +72: Part of the total run time spent waiting due to load imbalance: 0.6%. 72: 72: -72: NOTE: 45 % of the run time was spent communicating energies, +72: NOTE: 53 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.030 0.007 394.7 +72: Time: 0.400 0.114 351.2 72: (ns/day) (hour/ns) -72: Performance: 207.828 0.115 +72: Performance: 13.654 1.758 72: 72: -72: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (16 ms) +72: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (451 ms) 72: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: @@ -290886,27 +290952,27 @@ 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: 72: Setting nstcalcenergy (100) equal to nstenergy (4) 72: +72: Generating 1-4 interactions: fudge = 0.5 +72: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 +72: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 +72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature +72: Net Acceleration in X direction, will not be corrected +72: Net Acceleration in Y direction, will not be corrected +72: Net Acceleration in Z direction, will not be corrected +72: +72: There were 3 NOTEs 72: Generated 3 of the 3 non-bonded parameter combinations 72: -72: Generating 1-4 interactions: fudge = 0.5 72: Generated 3 of the 3 1-4 parameter combinations 72: 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: -72: Setting gen_seed to -150994945 +72: Setting gen_seed to -1227508281 72: 72: Velocities were taken from a Maxwell distribution at 0 K 72: 72: This run will generate roughly 0 Mb of data -72: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 -72: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 -72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -72: Net Acceleration in X direction, will not be corrected -72: Net Acceleration in Y direction, will not be corrected -72: Net Acceleration in Z direction, will not be corrected -72: -72: There were 3 NOTEs -72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +72: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used 72: Using 2 MPI processes @@ -290925,21 +290991,25 @@ 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. -72: Average load imbalance: 0.1%. -72: The balanceable part of the MD step is 47%, load imbalance is computed from this. -72: Part of the total run time spent waiting due to load imbalance: 0.1%. +72: Average load imbalance: 2.7%. +72: The balanceable part of the MD step is 0%, load imbalance is computed from this. +72: Part of the total run time spent waiting due to load imbalance: 0.0%. 72: 72: -72: NOTE: 45 % of the run time was spent communicating energies, +72: NOTE: 44 % of the run time was spent in domain decomposition, +72: 0 % of the run time was spent in pair search, +72: you might want to increase nstlist (this has no effect on accuracy) +72: +72: NOTE: 23 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.034 0.009 395.7 +72: Time: 1.544 0.398 388.1 72: (ns/day) (hour/ns) -72: Performance: 178.982 0.134 +72: Performance: 3.908 6.141 72: 72: -72: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (17 ms) +72: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (776 ms) 72: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: @@ -290957,25 +291027,25 @@ 72: Setting nstcalcenergy (100) equal to nstenergy (4) 72: 72: Generating 1-4 interactions: fudge = 0.5 +72: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 +72: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 +72: Net Acceleration in X direction, will not be corrected +72: Net Acceleration in Y direction, will not be corrected +72: Net Acceleration in Z direction, will not be corrected +72: +72: There were 3 NOTEs 72: Generated 3 of the 3 non-bonded parameter combinations 72: 72: Generated 3 of the 3 1-4 parameter combinations 72: 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: -72: Setting gen_seed to -10570369 +72: Setting gen_seed to -615465 72: 72: Velocities were taken from a Maxwell distribution at 0 K -72: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 -72: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 -72: Net Acceleration in X direction, will not be corrected -72: Net Acceleration in Y direction, will not be corrected -72: Net Acceleration in Z direction, will not be corrected 72: 72: This run will generate roughly 0 Mb of data -72: -72: There were 3 NOTEs -72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +72: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 72: Can not increase nstlist because verlet-buffer-tolerance is not set or used 72: Using 2 MPI processes @@ -290994,29 +291064,29 @@ 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. -72: Average load imbalance: 0.0%. -72: The balanceable part of the MD step is 49%, load imbalance is computed from this. -72: Part of the total run time spent waiting due to load imbalance: 0.0%. +72: Average load imbalance: 0.6%. +72: The balanceable part of the MD step is 36%, load imbalance is computed from this. +72: Part of the total run time spent waiting due to load imbalance: 0.2%. 72: 72: -72: NOTE: 45 % of the run time was spent communicating energies, +72: NOTE: 57 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.028 0.007 395.4 +72: Time: 0.176 0.044 398.1 72: (ns/day) (hour/ns) -72: Performance: 215.932 0.111 +72: Performance: 35.197 0.682 72: 72: -72: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (14 ms) -72: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (65 ms total) +72: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (139 ms) +72: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (2449 ms total) 72: 72: [----------] Global test environment tear-down -72: [==========] 29 tests from 8 test suites ran. (3464 ms total) +72: [==========] 29 tests from 8 test suites ran. (31672 ms total) 72: [ PASSED ] 28 tests. 72: [ SKIPPED ] 1 test, listed below: 72: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -72/96 Test #72: MdrunTestsTwoRanks ........................... Passed 3.90 sec +72/96 Test #72: MdrunTestsTwoRanks ........................... Passed 32.89 sec test 73 Start 73: MdrunSingleRankAlgorithmsTests @@ -291043,7 +291113,7 @@ 73: 73: 73: There were 2 NOTEs -73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +73: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DispersionCorrectionTest_DispersionCorrectionCanRun.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 73: Changing nstlist from 10 to 40, rlist from 1.023 to 1.158 73: @@ -291059,7 +291129,7 @@ 73: Consider using -pin on (and -pinoffset in case you run multiple jobs). 73: starting mdrun 'Alanine dipeptide in vacuo' 73: 200 steps, 0.4 ps. -73: Setting the LD random seed to 1463791602 +73: Setting the LD random seed to -21218307 73: 73: Generated 2145 of the 2145 non-bonded parameter combinations 73: @@ -291094,11 +291164,11 @@ 73: Writing final coordinates. 73: 73: Core t (s) Wall t (s) (%) -73: Time: 0.570 0.285 199.9 +73: Time: 0.621 0.311 199.9 73: (ns/day) (hour/ns) -73: Performance: 121.816 0.197 -73: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (310 ms) -73: [----------] 1 test from DispersionCorrectionTest (310 ms total) +73: Performance: 111.766 0.215 +73: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (558 ms) +73: [----------] 1 test from DispersionCorrectionTest (558 ms total) 73: 73: [----------] 1 test from OriresTest 73: [ RUN ] OriresTest.OriresCanRun @@ -291112,7 +291182,7 @@ 73: 73: 73: There was 1 NOTE -73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +73: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/OriresTest_OriresCanRun.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 73: Changing nstlist from 10 to 25, rlist from 1.07 to 1.203 73: @@ -291126,7 +291196,7 @@ 73: Consider using -pin on (and -pinoffset in case you run multiple jobs). 73: starting mdrun 'GUANINE NUCLEOTIDE-BINDING PROTEIN G(T), ALPHA-1' 73: 10 steps, 0.0 ps. -73: Setting the LD random seed to -67203873 +73: Setting the LD random seed to -286015525 73: 73: Generated 2145 of the 2145 non-bonded parameter combinations 73: @@ -291155,11 +291225,11 @@ 73: Writing final coordinates. 73: 73: Core t (s) Wall t (s) (%) -73: Time: 0.025 0.013 197.7 +73: Time: 0.152 0.076 199.4 73: (ns/day) (hour/ns) -73: Performance: 151.754 0.158 -73: [ OK ] OriresTest.OriresCanRun (454 ms) -73: [----------] 1 test from OriresTest (454 ms total) +73: Performance: 24.971 0.961 +73: [ OK ] OriresTest.OriresCanRun (6133 ms) +73: [----------] 1 test from OriresTest (6133 ms total) 73: 73: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest 73: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 @@ -291179,7 +291249,7 @@ 73: 73: 73: There were 2 NOTEs -73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +73: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 73: Can not increase nstlist because an NVE ensemble is used 73: Using 1 MPI process @@ -291192,7 +291262,7 @@ 73: Consider using -pin on (and -pinoffset in case you run multiple jobs). 73: starting mdrun 'Dipoles' 73: 20 steps, 0.1 ps. -73: Setting the LD random seed to -671622150 +73: Setting the LD random seed to -42472449 73: 73: Generated 1 of the 1 non-bonded parameter combinations 73: @@ -291213,13 +291283,13 @@ 73: Writing final coordinates. 73: 73: Core t (s) Wall t (s) (%) -73: Time: 0.043 0.022 198.8 +73: Time: 0.205 0.103 199.8 73: (ns/day) (hour/ns) -73: Performance: 207.653 0.116 +73: Performance: 44.253 0.542 73: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_0.edr as single precision energy file 73: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 trr version: GMX_trn_file (single precision) 73: -73: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (676 ms) +73: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (1117 ms) 73: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/1 73: Test system 'epsilon-surface-constraint' cannot run with 1 ranks. 73: The supported numbers are > 1. @@ -291251,7 +291321,7 @@ 73: 73: 73: There were 4 NOTEs -73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +73: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 73: Can not increase nstlist because an NVE ensemble is used 73: Using 1 MPI process @@ -291264,7 +291334,7 @@ 73: Consider using -pin on (and -pinoffset in case you run multiple jobs). 73: starting mdrun 'Dipoles' 73: 20 steps, 0.1 ps. -73: Setting the LD random seed to -205524745 +73: Setting the LD random seed to -355484769 73: 73: Generated 1 of the 1 non-bonded parameter combinations 73: @@ -291282,19 +291352,23 @@ 73: 73: Writing final coordinates. 73: +73: NOTE: 59 % of the run time was spent in domain decomposition, +73: 0 % of the run time was spent in pair search, +73: you might want to increase nstlist (this has no effect on accuracy) +73: 73: Core t (s) Wall t (s) (%) -73: Time: 0.025 0.012 198.4 +73: Time: 0.176 0.088 199.8 73: (ns/day) (hour/ns) -73: Performance: 364.031 0.066 +73: Performance: 51.346 0.467 73: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2.edr as single precision energy file 73: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 -73: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (225 ms) -73: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (902 ms total) +73: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (1003 ms) +73: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (2121 ms total) 73: 73: [----------] Global test environment tear-down -73: [==========] 5 tests from 3 test suites ran. (1802 ms total) +73: [==========] 5 tests from 3 test suites ran. (9589 ms total) 73: [ PASSED ] 5 tests. -73/96 Test #73: MdrunSingleRankAlgorithmsTests ............... Passed 2.12 sec +73/96 Test #73: MdrunSingleRankAlgorithmsTests ............... Passed 10.41 sec test 74 Start 74: Minimize1RankTests @@ -291330,8 +291404,6 @@ 74: 74: 74: -74: This run will generate roughly 0 Mb of data -74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 74: COM removal frequency is set to (4). 74: Other settings require a global communication frequency of 100. @@ -291341,7 +291413,9 @@ 74: 74: 74: There were 4 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: +74: This run will generate roughly 0 Mb of data +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Using 1 MPI process 74: Using 2 OpenMP threads @@ -291362,11 +291436,11 @@ 74: writing lowest energy coordinates. 74: 74: Steepest Descents did not converge to Fmax < 10 in 5 steps. -74: Potential Energy = -4.7991062e+01 -74: Maximum force = 1.8629750e+02 on atom 13 -74: Norm of force = 8.7721970e+01 +74: Potential Energy = -4.7991047e+01 +74: Maximum force = 1.8629713e+02 on atom 13 +74: Norm of force = 8.7721867e+01 74: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (347 ms) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (957 ms) 74: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -291393,6 +291467,8 @@ 74: 74: 74: +74: This run will generate roughly 0 Mb of data +74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 74: COM removal frequency is set to (4). 74: Other settings require a global communication frequency of 100. @@ -291402,9 +291478,7 @@ 74: 74: 74: There were 4 NOTEs -74: -74: This run will generate roughly 0 Mb of data -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Using 1 MPI process 74: Using 2 OpenMP threads @@ -291418,7 +291492,7 @@ 74: Polak-Ribiere Conjugate Gradients: 74: Tolerance (Fmax) = 1.00000e+01 74: Number of steps = 4 -74: F-max = 3.02330e+02 on atom 3 +74: F-max = 3.02331e+02 on atom 3 74: F-Norm = 1.18024e+02 74: 74: @@ -291428,11 +291502,11 @@ 74: writing lowest energy coordinates. 74: 74: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -74: Potential Energy = -5.5862370e+01 -74: Maximum force = 4.2727301e+02 on atom 13 -74: Norm of force = 1.8452934e+02 +74: Potential Energy = -5.5862484e+01 +74: Maximum force = 4.2726132e+02 on atom 13 +74: Norm of force = 1.8452547e+02 74: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (310 ms) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (1452 ms) 74: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -291470,10 +291544,10 @@ 74: Consider setting nstcomm to a multiple of 100. 74: 74: -74: This run will generate roughly 0 Mb of data -74: 74: There were 4 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: +74: This run will generate roughly 0 Mb of data +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Using 1 MPI process 74: Using 2 OpenMP threads @@ -291494,12 +291568,12 @@ 74: writing lowest energy coordinates. 74: 74: Steepest Descents did not converge to Fmax < 10 in 5 steps. -74: Potential Energy = 3.1937723e+02 -74: Maximum force = 9.9988623e+03 on atom 9 -74: Norm of force = 4.6166987e+03 -74: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraint[ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (91 ms) -74: s_EnergyMinimizationTest_WithinTolerances_2_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 +74: Potential Energy = 3.1937714e+02 +74: Maximum force = 9.9988643e+03 on atom 9 +74: Norm of force = 4.6166996e+03 +74: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_minimize.edr as single precision energy file +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (138 ms) +74: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -291543,7 +291617,7 @@ 74: 74: 74: There were 5 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Using 1 MPI process 74: Using 2 OpenMP threads @@ -291567,11 +291641,11 @@ 74: writing lowest energy coordinates. 74: 74: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -74: Potential Energy = 1.5174393e+02 -74: Maximum force = 7.4208867e+03 on atom 9 -74: Norm of force = 3.5693011e+03 +74: Potential Energy = 1.5174438e+02 +74: Maximum force = 7.4208896e+03 on atom 9 +74: Norm of force = 3.5693002e+03 74: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (90 ms) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (128 ms) 74: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -291626,7 +291700,7 @@ 74: 74: 74: There were 5 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Update groups can not be used for this system because an incompatible virtual site type is used 74: @@ -291649,12 +291723,12 @@ 74: writing lowest energy coordinates. 74: 74: Steepest Descents did not converge to Fmax < 10 in 5 steps. -74: Potential Energy = -1.5698462e+02 -74: Maximum force = 4.5704999e+02 on atom 17 -74: Norm of force = 1.8327331e+02 +74: Potential Energy = -1.5698431e+02 +74: Maximum force = 4.5699893e+02 on atom 17 +74: Norm of force = 1.8327249e+02 74: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file -74: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (17 ms) -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 3.000 Last energy frame read 2 time 3.000 [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 3.000 Last energy frame read 2 time 3.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (38 ms) +74: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -291712,7 +291786,7 @@ 74: 74: 74: There were 6 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Update groups can not be used for this system because an incompatible virtual site type is used 74: @@ -291728,8 +291802,8 @@ 74: Polak-Ribiere Conjugate Gradients: 74: Tolerance (Fmax) = 1.00000e+01 74: Number of steps = 4 -74: F-max = 1.06799e+03 on atom 28 -74: F-Norm = 4.26916e+02 +74: F-max = 1.06802e+03 on atom 28 +74: F-Norm = 4.26923e+02 74: 74: 74: Energy minimization reached the maximum number of steps before the forces @@ -291738,16 +291812,17 @@ 74: writing lowest energy coordinates. 74: 74: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -74: Potential Energy = -1.6941089e+02 -74: Maximum force = 2.1831544e+02 on atom 17 -74: Norm of force = 7.9209568e+01 +74: Potential Energy = -1.6941077e+02 +74: Maximum force = 2.1832913e+02 on atom 17 +74: Norm of force = 7.9207931e+01 74: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (20 ms) -74: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (880 ms total) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (38 ms) +74: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (2761 ms total) 74: 74: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest +74: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 74: -74: MinimizationTest_WithinTolerances_0_input.mdp]: +74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of 74: your simulation. @@ -291757,14 +291832,8 @@ 74: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 74: setting nstcomm equal to nstcalcenergy for less overhead 74: -74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_Energy[ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 -74: Generated 1 of the 1 non-bonded parameter combinations -74: -74: Excluding 1 bonded neighbours molecule type 'Argon' 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: -74: This run will generate roughly 0 Mb of data -74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 74: COM removal frequency is set to (4). 74: Other settings require a global communication frequency of 100. @@ -291774,7 +291843,12 @@ 74: 74: 74: There were 3 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +74: Generated 1 of the 1 non-bonded parameter combinations +74: +74: Excluding 1 bonded neighbours molecule type 'Argon' +74: +74: This run will generate roughly 0 Mb of data 74: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Using 1 MPI process 74: Using 2 OpenMP threads @@ -291796,7 +291870,7 @@ 74: Maximum force = 4.0132279e+00 on atom 1 74: Norm of force = 1.6383933e+00 74: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (9 ms) +74: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (40 ms) 74: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -291809,13 +291883,8 @@ 74: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 74: setting nstcomm equal to nstcalcenergy for less overhead 74: -74: Generated 1 of the 1 non-bonded parameter combinations -74: -74: Excluding 1 bonded neighbours molecule type 'Argon' 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: -74: This run will generate roughly 0 Mb of data -74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 74: COM removal frequency is set to (4). 74: Other settings require a global communication frequency of 100. @@ -291825,7 +291894,12 @@ 74: 74: 74: There were 3 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Generated 1 of the 1 non-bonded parameter combinations +74: +74: Excluding 1 bonded neighbours molecule type 'Argon' +74: +74: This run will generate roughly 0 Mb of data +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Using 1 MPI process 74: Using 2 OpenMP threads @@ -291850,7 +291924,7 @@ 74: Maximum force = 2.5781672e+00 on atom 1 74: Norm of force = 1.0525324e+00 74: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (9 ms) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (25 ms) 74: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -291872,8 +291946,6 @@ 74: Excluding 1 bonded neighbours molecule type 'Argon' 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: -74: This run will generate roughly 0 Mb of data -74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 74: COM removal frequency is set to (4). 74: Other settings require a global communication frequency of 100. @@ -291885,12 +291957,14 @@ 74: There were 3 NOTEs 74: 74: There was 1 WARNING -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Using 1 MPI process 74: Using 2 OpenMP threads 74: 74: +74: This run will generate roughly 0 Mb of data +74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. @@ -291912,7 +291986,7 @@ 74: Maximum force = 2.5781672e+00 on atom 1 74: Norm of force = 1.0525324e+00 74: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (8 ms) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (58 ms) 74: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -291940,8 +292014,6 @@ 74: 74: 74: -74: This run will generate roughly 0 Mb of data -74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 74: COM removal frequency is set to (4). 74: Other settings require a global communication frequency of 100. @@ -291951,7 +292023,9 @@ 74: 74: 74: There were 4 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: +74: This run will generate roughly 0 Mb of data +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Using 1 MPI process 74: Using 2 OpenMP threads @@ -291976,7 +292050,7 @@ 74: Maximum force = 9.9704248e+03 on atom 9 74: Norm of force = 4.6227543e+03 74: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (89 ms) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (480 ms) 74: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -291989,8 +292063,8 @@ 74: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 74: setting nstcomm equal to nstcalcenergy for less overhead 74: -74: Generating 1-4 interactions: fudge = 1 74: Generated 20503 of the 20503 non-bonded parameter combinations +74: Generating 1-4 interactions: fudge = 1 74: 74: Generated 17396 of the 20503 1-4 parameter combinations 74: @@ -292015,7 +292089,7 @@ 74: There were 4 NOTEs 74: 74: This run will generate roughly 0 Mb of data -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Using 1 MPI process 74: Using 2 OpenMP threads @@ -292043,7 +292117,7 @@ 74: Maximum force = 7.5018242e+03 on atom 9 74: Norm of force = 3.6139019e+03 74: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (54 ms) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (352 ms) 74: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -292060,8 +292134,8 @@ 74: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 74: For efficient BFGS minimization, use switch/shift/pme instead of cut-off. 74: -74: Generating 1-4 interactions: fudge = 1 74: Generated 20503 of the 20503 non-bonded parameter combinations +74: Generating 1-4 interactions: fudge = 1 74: 74: Generated 17396 of the 20503 1-4 parameter combinations 74: @@ -292088,7 +292162,7 @@ 74: There was 1 WARNING 74: 74: This run will generate roughly 0 Mb of data -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 74: Using 1 MPI process 74: Using 2 OpenMP threads @@ -292126,13 +292200,13 @@ 74: Maximum force = 1.2685490e+04 on atom 10 74: Norm of force = 6.0643616e+03 74: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (53 ms) -74: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (224 ms total) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (416 ms) +74: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (1373 ms total) 74: 74: [----------] Global test environment tear-down -74: [==========] 12 tests from 2 test suites ran. (1235 ms total) +74: [==========] 12 tests from 2 test suites ran. (4653 ms total) 74: [ PASSED ] 12 tests. -74/96 Test #74: Minimize1RankTests ........................... Passed 1.67 sec +74/96 Test #74: Minimize1RankTests ........................... Passed 5.74 sec test 75 Start 75: Minimize2RankTests @@ -292168,8 +292242,6 @@ 75: 75: 75: -75: This run will generate roughly 0 Mb of data -75: 75: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 75: COM removal frequency is set to (4). 75: Other settings require a global communication frequency of 100. @@ -292179,7 +292251,9 @@ 75: 75: 75: There were 4 NOTEs -75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +75: +75: This run will generate roughly 0 Mb of data +75: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 75: Using 2 MPI processes 75: Using 2 OpenMP threads per MPI process @@ -292200,11 +292274,11 @@ 75: writing lowest energy coordinates. 75: 75: Steepest Descents did not converge to Fmax < 10 in 5 steps. -75: Potential Energy = -4.7990963e+01 -75: Maximum force = 1.8629601e+02 on atom 13 -75: Norm of force = 8.7721907e+01 +75: Potential Energy = -4.7991032e+01 +75: Maximum force = 1.8629765e+02 on atom 13 +75: Norm of force = 8.7722064e+01 75: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (349 ms) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (2279 ms) 75: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -292231,8 +292305,6 @@ 75: 75: 75: -75: This run will generate roughly 0 Mb of data -75: 75: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 75: COM removal frequency is set to (4). 75: Other settings require a global communication frequency of 100. @@ -292242,7 +292314,9 @@ 75: 75: 75: There were 4 NOTEs -75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +75: +75: This run will generate roughly 0 Mb of data +75: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 75: Using 2 MPI processes 75: Using 2 OpenMP threads per MPI process @@ -292266,11 +292340,11 @@ 75: writing lowest energy coordinates. 75: 75: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -75: Potential Energy = -5.5862366e+01 -75: Maximum force = 4.2726111e+02 on atom 13 -75: Norm of force = 1.8452509e+02 +75: Potential Energy = -5.5862144e+01 +75: Maximum force = 4.2727667e+02 on atom 13 +75: Norm of force = 1.8453053e+02 75: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (317 ms) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (2060 ms) 75: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -292300,8 +292374,6 @@ 75: 75: 75: -75: This run will generate roughly 0 Mb of data -75: 75: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 75: COM removal frequency is set to (4). 75: Other settings require a global communication frequency of 100. @@ -292311,7 +292383,9 @@ 75: 75: 75: There were 4 NOTEs -75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +75: +75: This run will generate roughly 0 Mb of data +75: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 75: Using 2 MPI processes 75: Using 2 OpenMP threads per MPI process @@ -292332,11 +292406,11 @@ 75: writing lowest energy coordinates. 75: 75: Steepest Descents did not converge to Fmax < 10 in 5 steps. -75: Potential Energy = 3.1937720e+02 -75: Maximum force = 9.9988643e+03 on atom 9 +75: Potential Energy = 3.1937708e+02 +75: Maximum force = 9.9988633e+03 on atom 9 75: Norm of force = 4.6166993e+03 75: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_minimize.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (89 ms) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (814 ms) 75: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -292370,8 +292444,6 @@ 75: 75: 75: -75: This run will generate roughly 0 Mb of data -75: 75: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 75: COM removal frequency is set to (4). 75: Other settings require a global communication frequency of 100. @@ -292381,7 +292453,9 @@ 75: 75: 75: There were 5 NOTEs -75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +75: +75: This run will generate roughly 0 Mb of data +75: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 75: Using 2 MPI processes 75: Using 2 OpenMP threads per MPI process @@ -292405,12 +292479,10 @@ 75: writing lowest energy coordinates. 75: 75: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -75: Potential Energy = 1.5174432e+02 -75: Maximum force = 7.4208867e+03 on atom 9 -75: Norm of force = 3.5692995e+03 +75: Potential Energy = 1.5174426e+02 +75: Maximum force = 7.4208862e+03 on atom 9 +75: Norm of force = 3.5692992e+03 75: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (89 ms) -75: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -292422,28 +292494,15 @@ 75: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 75: setting nstcomm equal to nstcalcenergy for less overhead 75: -75: Generated 2145 of the 2145 non-bonded parameter combinations +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (652 ms) +75: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 75: Generating 1-4 interactions: fudge = 0.5 75: -75: Generated 2145 of the 2145 1-4 parameter combinations -75: -75: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' -75: -75: turning all bonds into constraints... -75: 75: NOTE 3 [file unknown]: 75: You are using constraints on all bonds, whereas the forcefield has been 75: parametrized only with constraints involving hydrogen atoms. We suggest 75: using constraints = h-bonds instead, this will also improve performance. 75: -75: -75: Cleaning up constraints and constant bonded interactions with virtual sites -75: -75: Removed 18 Angles with virtual sites, 21 left -75: -75: Removed 10 Proper Dih.s with virtual sites, 44 left -75: -75: Converted 15 Constraints with virtual sites to connections, 7 left 75: Number of degrees of freedom in T-Coupling group System is 23.00 75: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 75: @@ -292462,10 +292521,25 @@ 75: 75: 75: There were 5 NOTEs +75: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +75: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +75: Generated 2145 of the 2145 non-bonded parameter combinations +75: +75: Generated 2145 of the 2145 1-4 parameter combinations +75: +75: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' +75: +75: turning all bonds into constraints... +75: +75: Cleaning up constraints and constant bonded interactions with virtual sites +75: +75: Removed 18 Angles with virtual sites, 21 left +75: +75: Removed 10 Proper Dih.s with virtual sites, 44 left +75: +75: Converted 15 Constraints with virtual sites to connections, 7 left 75: 75: This run will generate roughly 0 Mb of data -75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -75: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 75: Update groups can not be used for this system because an incompatible virtual site type is used 75: 75: Using 2 MPI processes @@ -292487,12 +292561,10 @@ 75: writing lowest energy coordinates. 75: 75: Steepest Descents did not converge to Fmax < 10 in 5 steps. -75: Potential Energy = -1.5698450e+02 -75: Maximum force = 4.5703549e+02 on atom 17 -75: Norm of force = 1.8327631e+02 +75: Potential Energy = -1.5698438e+02 +75: Maximum force = 4.5699893e+02 on atom 17 +75: Norm of force = 1.8327249e+02 75: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 3.000 Last energy frame read 2 time 3.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (188 ms) -75: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -292504,8 +292576,10 @@ 75: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 75: setting nstcomm equal to nstcalcenergy for less overhead 75: -75: Generated 2145 of the 2145 non-bonded parameter combinations +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 3.000 Last energy frame read 2 time 3.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (48 ms) +75: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 75: Generating 1-4 interactions: fudge = 0.5 +75: Generated 2145 of the 2145 non-bonded parameter combinations 75: 75: Generated 2145 of the 2145 1-4 parameter combinations 75: @@ -292513,23 +292587,25 @@ 75: 75: turning all bonds into constraints... 75: +75: Cleaning up constraints and constant bonded interactions with virtual sites +75: +75: Removed 18 Angles with virtual sites, 21 left +75: +75: Removed 10 Proper Dih.s with virtual sites, 44 left +75: +75: Converted 15 Constraints with virtual sites to connections, 7 left +75: +75: This run will generate roughly 0 Mb of data +75: 75: NOTE 3 [file unknown]: 75: You are using constraints on all bonds, whereas the forcefield has been -75: parametrized only with const -75: raints involving hydrogen atoms. We suggest +75: parametrized only with constraints involving hydrogen atoms. We suggest 75: using constraints = h-bonds instead, this will also improve performance. 75: 75: 75: NOTE 4 [file unknown]: 75: For accurate cg with LINCS constraints, lincs-order should be 8 or more. 75: -75: Cleaning up constraints and constant bonded interactions with virtual sites -75: -75: Removed 18 Angles with virtual sites, 21 left -75: -75: Removed 10 Proper Dih.s with virtual sites, 44 left -75: -75: Converted 15 Constraints with virtual sites to connections, 7 left 75: Number of degrees of freedom in T-Coupling group System is 23.00 75: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 75: @@ -292539,8 +292615,6 @@ 75: 75: 75: -75: This run will generate roughly 0 Mb of data -75: 75: NOTE 6 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 75: COM removal frequency is set to (4). 75: Other settings require a global communication frequency of 100. @@ -292550,7 +292624,7 @@ 75: 75: 75: There were 6 NOTEs -75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +75: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 75: Update groups can not be used for this system because an incompatible virtual site type is used 75: @@ -292566,8 +292640,8 @@ 75: Polak-Ribiere Conjugate Gradients: 75: Tolerance (Fmax) = 1.00000e+01 75: Number of steps = 4 -75: F-max = 1.06799e+03 on atom 28 -75: F-Norm = 4.26916e+02 +75: F-max = 1.06802e+03 on atom 28 +75: F-Norm = 4.26923e+02 75: 75: 75: Energy minimization reached the maximum number of steps before the forces @@ -292576,15 +292650,16 @@ 75: writing lowest energy coordinates. 75: 75: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -75: Potential Energy = -1.6941107e+02 -75: Maximum force = 2.1831662e+02 on atom 17 -75: Norm of force = 7.9213110e+01 +75: Potential Energy = -1.6941064e+02 +75: Maximum force = 2.1828076e+02 on atom 17 +75: Norm of force = 7.9205800e+01 75: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (21 ms) -75: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (1056 ms total) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (203 ms) +75: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (6058 ms total) 75: 75: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 75: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 +75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -292596,13 +292671,8 @@ 75: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 75: setting nstcomm equal to nstcalcenergy for less overhead 75: -75: Generated 1 of the 1 non-bonded parameter combinations -75: -75: Excluding 1 bonded neighbours molecule type 'Argon' 75: Number of degrees of freedom in T-Coupling group System is 33.00 75: -75: This run will generate roughly 0 Mb of data -75: 75: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 75: COM removal frequency is set to (4). 75: Other settings require a global communication frequency of 100. @@ -292612,7 +292682,11 @@ 75: 75: 75: There were 3 NOTEs -75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +75: +75: Excluding 1 bonded neighbours molecule type 'Argon' +75: +75: This run will generate roughly 0 Mb of data +75: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 75: Using 2 MPI processes 75: Using 2 OpenMP threads per MPI process @@ -292634,7 +292708,7 @@ 75: Maximum force = 4.0132279e+00 on atom 3 75: Norm of force = 1.6383933e+00 75: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (276 ms) +75: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (529 ms) 75: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -292650,8 +292724,6 @@ 75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' -75: -75: This run will generate roughly 0 Mb of data 75: Number of degrees of freedom in T-Coupling group System is 33.00 75: 75: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -292663,7 +292735,9 @@ 75: 75: 75: There were 3 NOTEs -75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +75: +75: This run will generate roughly 0 Mb of data +75: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 75: Using 2 MPI processes 75: Using 2 OpenMP threads per MPI process @@ -292688,7 +292762,7 @@ 75: Maximum force = 2.5781672e+00 on atom 3 75: Norm of force = 1.0525324e+00 75: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (281 ms) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (412 ms) 75: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -292723,7 +292797,7 @@ 75: Excluding 1 bonded neighbours molecule type 'Argon' 75: 75: This run will generate roughly 0 Mb of data -75: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (11 ms) +75: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (22 ms) 75: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -292751,8 +292825,6 @@ 75: 75: 75: -75: This run will generate roughly 0 Mb of data -75: 75: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 75: COM removal frequency is set to (4). 75: Other settings require a global communication frequency of 100. @@ -292762,7 +292834,9 @@ 75: 75: 75: There were 4 NOTEs -75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +75: +75: This run will generate roughly 0 Mb of data +75: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 75: Using 2 MPI processes 75: Using 2 OpenMP threads per MPI process @@ -292787,7 +292861,7 @@ 75: Maximum force = 9.9704229e+03 on atom 9 75: Norm of force = 4.6227558e+03 75: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (350 ms) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (153 ms) 75: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -292815,8 +292889,6 @@ 75: 75: 75: -75: This run will generate roughly 0 Mb of data -75: 75: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 75: COM removal frequency is set to (4). 75: Other settings require a global communication frequency of 100. @@ -292826,7 +292898,9 @@ 75: 75: 75: There were 4 NOTEs -75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +75: +75: This run will generate roughly 0 Mb of data +75: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 75: Using 2 MPI processes 75: Using 2 OpenMP threads per MPI process @@ -292850,11 +292924,11 @@ 75: writing lowest energy coordinates. 75: 75: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -75: Potential Energy = 1.5625764e+02 +75: Potential Energy = 1.5625761e+02 75: Maximum force = 7.5018237e+03 on atom 9 75: Norm of force = 3.6139019e+03 75: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (97 ms) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (109 ms) 75: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -292886,8 +292960,6 @@ 75: 75: 75: -75: This run will generate roughly 0 Mb of data -75: 75: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 75: COM removal frequency is set to (4). 75: Other settings require a global communication frequency of 100. @@ -292899,13 +292971,15 @@ 75: There were 4 NOTEs 75: 75: There was 1 WARNING -75: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (87 ms) -75: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (1112 ms total) +75: +75: This run will generate roughly 0 Mb of data +75: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (106 ms) +75: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (1333 ms total) 75: 75: [----------] Global test environment tear-down -75: [==========] 12 tests from 2 test suites ran. (2313 ms total) +75: [==========] 12 tests from 2 test suites ran. (7872 ms total) 75: [ PASSED ] 12 tests. -75/96 Test #75: Minimize2RankTests ........................... Passed 2.75 sec +75/96 Test #75: Minimize2RankTests ........................... Passed 9.03 sec test 76 Start 76: MdrunNonIntegratorTests @@ -292926,9 +293000,9 @@ 76: 76: Coulomb LJ comb. SIMD Mcycles Mcycles/it. pairs/cycle 76: total useful -76: Ewald all geom. 4xM 19.213 19.2126 0.0620 0.0328 -76: [ OK ] NonbondedBenchTest.BasicEndToEndTest (26 ms) -76: [----------] 1 test from NonbondedBenchTest (26 ms total) +76: Ewald all geom. 4xM 99.544 99.5445 0.0120 0.0063 +76: [ OK ] NonbondedBenchTest.BasicEndToEndTest (107 ms) +76: [----------] 1 test from NonbondedBenchTest (107 ms total) 76: 76: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 @@ -292950,7 +293024,7 @@ 76: 76: 76: There were 3 NOTEs -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -292982,10 +293056,10 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.044 0.022 199.3 +76: Time: 0.184 0.092 199.8 76: (ns/day) (hour/ns) -76: Performance: 66.831 0.359 -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Performance: 15.973 1.503 +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -293001,18 +293075,15 @@ 76: trr version: GMX_trn_file (single precision) 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 16 % of the run time was spent in pair search, -76: you might want to increase nstlist (this has no effect on accuracy) -76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 192.2 +76: Time: 0.038 0.019 199.4 76: (ns/day) (hour/ns) -76: Performance: 1427.054 0.017 +76: Performance: 76.764 0.313 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (43 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (260 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_input.mdp]: @@ -293032,7 +293103,7 @@ 76: 76: 76: There were 3 NOTEs -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -293064,10 +293135,10 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.018 0.009 198.9 +76: Time: 1.123 0.561 200.0 76: (ns/day) (hour/ns) -76: Performance: 158.885 0.151 -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Performance: 2.616 9.173 +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -293082,18 +293153,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 18 % of the run time was spent in pair search, +76: NOTE: 21 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 192.5 +76: Time: 0.001 0.001 190.9 76: (ns/day) (hour/ns) -76: Performance: 1588.601 0.015 +76: Performance: 2160.854 0.011 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (23 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (608 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_input.mdp]: @@ -293108,7 +293179,7 @@ 76: Number of degrees of freedom in T-Coupling group System is 33.00 76: 76: There were 2 NOTEs -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 100, rlist from 0.712 to 0.744 76: @@ -293139,10 +293210,10 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.018 0.009 198.4 +76: Time: 0.062 0.031 199.3 76: (ns/day) (hour/ns) -76: Performance: 165.088 0.145 -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Performance: 47.470 0.506 +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 100, rlist from 0.712 to 0.744 76: @@ -293158,18 +293229,15 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 18 % of the run time was spent in pair search, -76: you might want to increase nstlist (this has no effect on accuracy) -76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 192.7 +76: Time: 0.021 0.011 198.7 76: (ns/day) (hour/ns) -76: Performance: 1470.660 0.016 +76: Performance: 138.946 0.173 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (24 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (71 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_input.mdp]: @@ -293184,7 +293252,7 @@ 76: Number of degrees of freedom in T-Coupling group System is 33.00 76: 76: There were 2 NOTEs -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 76: @@ -293217,10 +293285,10 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.018 0.009 198.5 +76: Time: 0.036 0.018 199.1 76: (ns/day) (hour/ns) -76: Performance: 163.876 0.146 -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Performance: 80.415 0.298 +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 76: @@ -293236,18 +293304,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 17 % of the run time was spent in pair search, +76: NOTE: 19 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 192.6 +76: Time: 0.001 0.001 190.8 76: (ns/day) (hour/ns) -76: Performance: 1433.363 0.017 +76: Performance: 2303.026 0.010 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (22 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (61 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_input.mdp]: @@ -293274,7 +293342,7 @@ 76: 76: 76: There were 4 NOTEs -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -293308,10 +293376,10 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.018 0.009 198.1 +76: Time: 0.062 0.031 199.3 76: (ns/day) (hour/ns) -76: Performance: 159.721 0.150 -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Performance: 47.329 0.507 +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -293330,14 +293398,14 @@ 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 191.3 +76: Time: 0.001 0.001 194.0 76: (ns/day) (hour/ns) -76: Performance: 2217.636 0.011 +76: Performance: 2374.940 0.010 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (361 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (672 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_input.mdp]: @@ -293364,7 +293432,7 @@ 76: 76: 76: There were 4 NOTEs -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -293398,10 +293466,10 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.033 0.017 199.4 +76: Time: 0.068 0.034 199.6 76: (ns/day) (hour/ns) -76: Performance: 88.985 0.270 -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Performance: 43.284 0.554 +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -293416,18 +293484,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 19 % of the run time was spent in pair search, +76: NOTE: 20 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 191.9 +76: Time: 0.001 0.001 191.6 76: (ns/day) (hour/ns) -76: Performance: 1586.555 0.015 +76: Performance: 2451.490 0.010 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (329 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (677 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_input.mdp]: @@ -293449,7 +293517,7 @@ 76: 76: 76: There were 3 NOTEs -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 100, rlist from 0.735 to 0.831 76: @@ -293482,10 +293550,10 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.020 0.010 198.8 +76: Time: 0.292 0.146 199.9 76: (ns/day) (hour/ns) -76: Performance: 148.969 0.161 -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Performance: 10.051 2.388 +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 100, rlist from 0.735 to 0.831 76: @@ -293501,18 +293569,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 21 % of the run time was spent in pair search, +76: NOTE: 31 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 192.1 +76: Time: 0.002 0.001 192.0 76: (ns/day) (hour/ns) -76: Performance: 1719.875 0.014 +76: Performance: 1703.233 0.014 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (249 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (861 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_input.mdp]: @@ -293534,7 +293602,7 @@ 76: 76: 76: There were 3 NOTEs -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 76: @@ -293569,10 +293637,10 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.016 0.008 198.0 +76: Time: 0.053 0.027 199.3 76: (ns/day) (hour/ns) -76: Performance: 180.875 0.133 -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Performance: 55.102 0.436 +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 76: @@ -293588,18 +293656,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 21 % of the run time was spent in pair search, +76: NOTE: 28 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 186.7 +76: Time: 0.002 0.001 191.7 76: (ns/day) (hour/ns) -76: Performance: 1928.802 0.012 +76: Performance: 1572.382 0.015 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (245 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (1451 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_input.mdp]: @@ -293639,7 +293707,7 @@ 76: 76: 76: There were 6 NOTEs -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Update groups can not be used for this system because an incompatible virtual site type is used @@ -293685,10 +293753,10 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.018 0.009 198.0 +76: Time: 0.058 0.029 199.3 76: (ns/day) (hour/ns) -76: Performance: 158.346 0.152 -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Performance: 50.144 0.479 +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Update groups can not be used for this system because an incompatible virtual site type is used @@ -293705,18 +293773,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 21 % of the run time was spent in pair search, +76: NOTE: 92 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 193.9 +76: Time: 0.027 0.014 199.1 76: (ns/day) (hour/ns) -76: Performance: 1439.055 0.017 +76: Performance: 107.922 0.222 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (26 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (78 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_input.mdp]: @@ -293756,7 +293824,7 @@ 76: 76: 76: There were 6 NOTEs -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Update groups can not be used for this system because an incompatible virtual site type is used @@ -293802,10 +293870,10 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.017 0.009 198.6 +76: Time: 0.060 0.030 199.2 76: (ns/day) (hour/ns) -76: Performance: 168.313 0.143 -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Performance: 49.097 0.489 +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Update groups can not be used for this system because an incompatible virtual site type is used @@ -293822,18 +293890,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 21 % of the run time was spent in pair search, +76: NOTE: 81 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 194.7 +76: Time: 0.034 0.017 199.2 76: (ns/day) (hour/ns) -76: Performance: 2057.647 0.012 +76: Performance: 87.029 0.276 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (24 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (83 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_input.mdp]: @@ -293867,7 +293935,7 @@ 76: 76: 76: There were 5 NOTEs -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 80, rlist from 0.748 to 0.865 76: @@ -293912,10 +293980,10 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.017 0.008 198.6 +76: Time: 0.062 0.031 199.4 76: (ns/day) (hour/ns) -76: Performance: 174.605 0.137 -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Performance: 47.225 0.508 +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 80, rlist from 0.748 to 0.865 76: @@ -293933,18 +294001,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 21 % of the run time was spent in pair search, +76: NOTE: 82 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 193.6 +76: Time: 0.146 0.073 199.8 76: (ns/day) (hour/ns) -76: Performance: 1834.056 0.013 +76: Performance: 20.038 1.198 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (78 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (961 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_input.mdp]: @@ -293978,7 +294046,7 @@ 76: 76: 76: There were 5 NOTEs -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 25, rlist from 0.729 to 0.81 76: @@ -294025,10 +294093,10 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.017 0.009 197.9 +76: Time: 0.257 0.129 199.8 76: (ns/day) (hour/ns) -76: Performance: 167.058 0.144 -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Performance: 11.425 2.101 +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 25, rlist from 0.729 to 0.81 76: @@ -294046,19 +294114,16 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 20 % of the run time was spent in pair search, -76: you might want to increase nstlist (this has no effect on accuracy) -76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 193.7 +76: Time: 0.021 0.010 198.3 76: (ns/day) (hour/ns) -76: Performance: 1294.514 0.019 +76: Performance: 140.001 0.171 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (47 ms) -76: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (1477 ms total) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (735 ms) +76: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (6523 ms total) 76: 76: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 @@ -294088,7 +294153,7 @@ 76: 76: 76: There were 4 NOTEs -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -294128,10 +294193,10 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.049 0.025 199.3 +76: Time: 0.174 0.087 199.6 76: (ns/day) (hour/ns) -76: Performance: 59.335 0.404 -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Performance: 16.829 1.426 +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -294146,18 +294211,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 23 % of the run time was spent in pair search, +76: NOTE: 17 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 180.7 +76: Time: 0.003 0.002 159.5 76: (ns/day) (hour/ns) -76: Performance: 1201.833 0.020 +76: Performance: 694.230 0.035 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (41 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (234 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_input.mdp]: @@ -294185,7 +294250,7 @@ 76: 76: 76: There were 4 NOTEs -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -294225,10 +294290,10 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.021 0.010 198.7 +76: Time: 0.078 0.039 199.3 76: (ns/day) (hour/ns) -76: Performance: 140.518 0.171 -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Performance: 37.466 0.641 +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -294243,18 +294308,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 21 % of the run time was spent in pair search, +76: NOTE: 11 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 181.3 +76: Time: 0.002 0.002 142.9 76: (ns/day) (hour/ns) -76: Performance: 1320.033 0.018 +76: Performance: 901.726 0.027 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (26 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (106 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_input.mdp]: @@ -294282,7 +294347,7 @@ 76: 76: 76: There were 4 NOTEs -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -294322,10 +294387,10 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.032 0.016 199.0 +76: Time: 0.062 0.031 199.0 76: (ns/day) (hour/ns) -76: Performance: 92.539 0.259 -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Performance: 46.885 0.512 +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -294340,18 +294405,15 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 22 % of the run time was spent in pair search, -76: you might want to increase nstlist (this has no effect on accuracy) -76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 178.7 +76: Time: 0.052 0.026 196.4 76: (ns/day) (hour/ns) -76: Performance: 1291.258 0.019 +76: Performance: 55.945 0.429 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (31 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (126 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_input.mdp]: @@ -294379,7 +294441,7 @@ 76: 76: 76: There were 4 NOTEs -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -294419,10 +294481,10 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.020 0.010 197.8 +76: Time: 0.068 0.034 199.2 76: (ns/day) (hour/ns) -76: Performance: 145.184 0.165 -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Performance: 42.908 0.559 +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -294437,18 +294499,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 21 % of the run time was spent in pair search, +76: NOTE: 18 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 178.3 +76: Time: 0.003 0.002 146.9 76: (ns/day) (hour/ns) -76: Performance: 1247.084 0.019 +76: Performance: 665.866 0.036 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (26 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (82 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_input.mdp]: @@ -294476,7 +294538,7 @@ 76: 76: 76: There were 4 NOTEs -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -294516,10 +294578,10 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.022 0.011 198.0 +76: Time: 0.038 0.019 198.1 76: (ns/day) (hour/ns) -76: Performance: 130.937 0.183 -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Performance: 77.192 0.311 +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -294534,18 +294596,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 18 % of the run time was spent in pair search, +76: NOTE: 25 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 182.6 +76: Time: 0.004 0.002 186.6 76: (ns/day) (hour/ns) -76: Performance: 1118.075 0.021 +76: Performance: 775.698 0.031 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (27 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (75 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_input.mdp]: @@ -294573,7 +294635,7 @@ 76: 76: 76: There were 4 NOTEs -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -294613,10 +294675,10 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.021 0.011 198.2 +76: Time: 0.030 0.015 198.0 76: (ns/day) (hour/ns) -76: Performance: 135.980 0.176 -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Performance: 97.278 0.247 +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -294631,18 +294693,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 18 % of the run time was spent in pair search, +76: NOTE: 19 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 185.4 +76: Time: 0.004 0.002 158.3 76: (ns/day) (hour/ns) -76: Performance: 1120.312 0.021 +76: Performance: 625.632 0.038 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (38 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (78 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_input.mdp]: @@ -294670,7 +294732,7 @@ 76: 76: 76: There were 4 NOTEs -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -294710,10 +294772,10 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.020 0.010 198.0 +76: Time: 0.232 0.116 199.7 76: (ns/day) (hour/ns) -76: Performance: 142.851 0.168 -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Performance: 12.661 1.896 +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -294728,18 +294790,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 18 % of the run time was spent in pair search, +76: NOTE: 15 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 183.7 +76: Time: 0.003 0.002 153.7 76: (ns/day) (hour/ns) -76: Performance: 1201.364 0.020 +76: Performance: 671.528 0.036 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (31 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (387 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_input.mdp]: @@ -294767,7 +294829,7 @@ 76: 76: 76: There were 4 NOTEs -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -294807,10 +294869,10 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.022 0.011 198.3 +76: Time: 0.087 0.044 199.4 76: (ns/day) (hour/ns) -76: Performance: 132.706 0.181 -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Performance: 33.657 0.713 +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -294825,18 +294887,15 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 19 % of the run time was spent in pair search, -76: you might want to increase nstlist (this has no effect on accuracy) -76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 182.7 +76: Time: 0.030 0.015 193.0 76: (ns/day) (hour/ns) -76: Performance: 1172.776 0.020 +76: Performance: 95.540 0.251 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (31 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (198 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_input.mdp]: @@ -294864,7 +294923,7 @@ 76: 76: 76: There were 4 NOTEs -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -294904,10 +294963,10 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.023 0.012 198.1 +76: Time: 0.106 0.053 199.5 76: (ns/day) (hour/ns) -76: Performance: 124.253 0.193 -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Performance: 27.683 0.867 +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -294922,18 +294981,15 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 19 % of the run time was spent in pair search, -76: you might want to increase nstlist (this has no effect on accuracy) -76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 182.6 +76: Time: 0.027 0.014 194.1 76: (ns/day) (hour/ns) -76: Performance: 1274.430 0.019 +76: Performance: 103.901 0.231 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (32 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (168 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_input.mdp]: @@ -294961,7 +295017,7 @@ 76: 76: 76: There were 4 NOTEs -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -295001,10 +295057,10 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.022 0.011 198.0 +76: Time: 0.294 0.147 199.7 76: (ns/day) (hour/ns) -76: Performance: 134.808 0.178 -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Performance: 9.991 2.402 +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -295023,14 +295079,14 @@ 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 183.2 +76: Time: 0.004 0.002 149.7 76: (ns/day) (hour/ns) -76: Performance: 1187.241 0.020 +76: Performance: 625.949 0.038 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (32 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (293 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_input.mdp]: @@ -295058,7 +295114,7 @@ 76: 76: 76: There were 4 NOTEs -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -295098,10 +295154,10 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.018 0.009 198.2 +76: Time: 0.129 0.065 199.5 76: (ns/day) (hour/ns) -76: Performance: 158.844 0.151 -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Performance: 22.762 1.054 +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -295116,18 +295172,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 19 % of the run time was spent in pair search, +76: NOTE: 21 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 181.9 +76: Time: 0.003 0.002 153.9 76: (ns/day) (hour/ns) -76: Performance: 1545.170 0.016 +76: Performance: 681.934 0.035 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (26 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (268 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_input.mdp]: @@ -295155,7 +295211,7 @@ 76: 76: 76: There were 4 NOTEs -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -295195,10 +295251,10 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.024 0.012 199.3 +76: Time: 0.097 0.048 199.7 76: (ns/day) (hour/ns) -76: Performance: 122.990 0.195 -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Performance: 30.374 0.790 +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -295217,14 +295273,14 @@ 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 181.7 +76: Time: 0.003 0.002 152.8 76: (ns/day) (hour/ns) -76: Performance: 1716.999 0.014 +76: Performance: 714.355 0.034 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (26 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (96 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_input.mdp]: @@ -295252,7 +295308,7 @@ 76: 76: 76: There were 4 NOTEs -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -295292,10 +295348,10 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.034 0.017 199.5 +76: Time: 0.060 0.030 199.5 76: (ns/day) (hour/ns) -76: Performance: 85.393 0.281 -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Performance: 48.840 0.491 +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -295310,18 +295366,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 19 % of the run time was spent in pair search, +76: NOTE: 88 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 182.8 +76: Time: 0.032 0.017 193.4 76: (ns/day) (hour/ns) -76: Performance: 1718.436 0.014 +76: Performance: 88.235 0.272 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (30 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (95 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_input.mdp]: @@ -295349,7 +295405,7 @@ 76: 76: 76: There were 4 NOTEs -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -295389,10 +295445,10 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.022 0.011 199.0 +76: Time: 0.097 0.049 199.4 76: (ns/day) (hour/ns) -76: Performance: 134.481 0.178 -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Performance: 30.081 0.798 +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -295407,18 +295463,15 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 19 % of the run time was spent in pair search, -76: you might want to increase nstlist (this has no effect on accuracy) -76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 182.6 +76: Time: 0.030 0.015 193.2 76: (ns/day) (hour/ns) -76: Performance: 1715.565 0.014 +76: Performance: 95.011 0.253 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (24 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (127 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_input.mdp]: @@ -295446,7 +295499,7 @@ 76: 76: 76: There were 4 NOTEs -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -295486,10 +295539,10 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.022 0.011 199.5 +76: Time: 0.073 0.037 199.6 76: (ns/day) (hour/ns) -76: Performance: 131.972 0.182 -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Performance: 40.165 0.598 +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -295504,18 +295557,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 19 % of the run time was spent in pair search, +76: NOTE: 11 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 183.0 +76: Time: 0.005 0.004 121.2 76: (ns/day) (hour/ns) -76: Performance: 1749.672 0.014 +76: Performance: 337.493 0.071 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (24 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (100 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_input.mdp]: @@ -295543,7 +295596,7 @@ 76: 76: 76: There were 4 NOTEs -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -295582,11 +295635,14 @@ 76: 76: Writing final coordinates. 76: +76: NOTE: 20 % of the run time was spent in pair search, +76: you might want to increase nstlist (this has no effect on accuracy) +76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.331 0.165 199.9 +76: Time: 0.104 0.052 199.7 76: (ns/day) (hour/ns) -76: Performance: 8.876 2.704 -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Performance: 28.225 0.850 +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -295601,18 +295657,15 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 18 % of the run time was spent in pair search, -76: you might want to increase nstlist (this has no effect on accuracy) -76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 180.5 +76: Time: 0.068 0.035 194.3 76: (ns/day) (hour/ns) -76: Performance: 1686.910 0.014 +76: Performance: 41.693 0.576 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (178 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (137 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_input.mdp]: @@ -295640,7 +295693,7 @@ 76: 76: 76: There were 4 NOTEs -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -295679,11 +295732,14 @@ 76: 76: Writing final coordinates. 76: +76: NOTE: 49 % of the run time was spent in pair search, +76: you might want to increase nstlist (this has no effect on accuracy) +76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.024 0.012 199.4 +76: Time: 0.264 0.132 199.9 76: (ns/day) (hour/ns) -76: Performance: 121.346 0.198 -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Performance: 11.115 2.159 +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -295698,18 +295754,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 21 % of the run time was spent in pair search, +76: NOTE: 18 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 183.4 +76: Time: 0.003 0.002 157.7 76: (ns/day) (hour/ns) -76: Performance: 1618.228 0.015 +76: Performance: 754.051 0.032 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (26 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (277 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_input.mdp]: @@ -295737,7 +295793,7 @@ 76: 76: 76: There were 4 NOTEs -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -295776,11 +295832,14 @@ 76: 76: Writing final coordinates. 76: +76: NOTE: 42 % of the run time was spent in pair search, +76: you might want to increase nstlist (this has no effect on accuracy) +76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.024 0.012 199.4 +76: Time: 0.289 0.144 199.9 76: (ns/day) (hour/ns) -76: Performance: 119.786 0.200 -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Performance: 10.169 2.360 +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -295795,18 +295854,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 19 % of the run time was spent in pair search, +76: NOTE: 17 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 182.8 +76: Time: 0.004 0.002 153.5 76: (ns/day) (hour/ns) -76: Performance: 1732.450 0.014 +76: Performance: 633.285 0.038 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (26 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (268 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_input.mdp]: @@ -295834,7 +295893,7 @@ 76: 76: 76: There were 4 NOTEs -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -295874,10 +295933,10 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.026 0.013 199.5 +76: Time: 0.153 0.077 199.8 76: (ns/day) (hour/ns) -76: Performance: 113.340 0.212 -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Performance: 19.122 1.255 +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -295892,18 +295951,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 20 % of the run time was spent in pair search, +76: NOTE: 19 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 183.7 +76: Time: 0.003 0.002 159.6 76: (ns/day) (hour/ns) -76: Performance: 1669.538 0.014 +76: Performance: 806.572 0.030 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (26 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (328 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_input.mdp]: @@ -295931,7 +295990,7 @@ 76: 76: 76: There were 4 NOTEs -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -295971,10 +296030,10 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.025 0.012 199.5 +76: Time: 0.370 0.185 199.9 76: (ns/day) (hour/ns) -76: Performance: 119.523 0.201 -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Performance: 7.942 3.022 +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -295989,18 +296048,15 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 19 % of the run time was spent in pair search, -76: you might want to increase nstlist (this has no effect on accuracy) -76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 183.8 +76: Time: 0.003 0.014 21.3 76: (ns/day) (hour/ns) -76: Performance: 1739.789 0.014 +76: Performance: 104.639 0.229 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (25 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (436 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_input.mdp]: @@ -296028,7 +296084,7 @@ 76: 76: 76: There were 4 NOTEs -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -296068,10 +296124,10 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.023 0.012 199.3 +76: Time: 0.095 0.047 199.7 76: (ns/day) (hour/ns) -76: Performance: 126.237 0.190 -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Performance: 31.012 0.774 +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -296086,18 +296142,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 19 % of the run time was spent in pair search, +76: NOTE: 13 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 184.8 +76: Time: 0.003 0.002 145.3 76: (ns/day) (hour/ns) -76: Performance: 1730.504 0.014 +76: Performance: 832.175 0.029 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (25 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (166 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_input.mdp]: @@ -296125,7 +296181,7 @@ 76: 76: 76: There were 4 NOTEs -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -296165,10 +296221,10 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.024 0.012 199.5 +76: Time: 0.121 0.060 199.8 76: (ns/day) (hour/ns) -76: Performance: 124.701 0.192 -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Performance: 24.350 0.986 +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -296183,18 +296239,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 17 % of the run time was spent in pair search, +76: NOTE: 15 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 183.4 +76: Time: 0.003 0.002 152.5 76: (ns/day) (hour/ns) -76: Performance: 1630.218 0.015 +76: Performance: 701.023 0.034 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (25 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (267 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_input.mdp]: @@ -296216,7 +296272,7 @@ 76: 76: 76: There were 3 NOTEs -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 76: @@ -296257,10 +296313,10 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.021 0.011 198.9 +76: Time: 0.174 0.087 199.5 76: (ns/day) (hour/ns) -76: Performance: 138.217 0.174 -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Performance: 16.866 1.423 +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 76: @@ -296280,14 +296336,14 @@ 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 183.7 +76: Time: 0.003 0.002 147.6 76: (ns/day) (hour/ns) -76: Performance: 1605.994 0.015 +76: Performance: 690.959 0.035 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (32 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (297 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_input.mdp]: @@ -296309,7 +296365,7 @@ 76: 76: 76: There were 3 NOTEs -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 76: @@ -296350,10 +296406,10 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.018 0.009 198.7 +76: Time: 0.031 0.015 198.5 76: (ns/day) (hour/ns) -76: Performance: 160.885 0.149 -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Performance: 95.381 0.252 +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 76: @@ -296369,18 +296425,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 19 % of the run time was spent in pair search, +76: NOTE: 17 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 183.2 +76: Time: 0.003 0.002 152.2 76: (ns/day) (hour/ns) -76: Performance: 1678.179 0.014 +76: Performance: 772.295 0.031 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (30 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (118 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_input.mdp]: @@ -296402,7 +296458,7 @@ 76: 76: 76: There were 3 NOTEs -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 76: @@ -296443,10 +296499,10 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.031 0.016 199.2 +76: Time: 0.061 0.031 198.3 76: (ns/day) (hour/ns) -76: Performance: 94.655 0.254 -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Performance: 47.515 0.505 +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 76: @@ -296462,18 +296518,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 19 % of the run time was spent in pair search, +76: NOTE: 20 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 177.0 +76: Time: 0.003 0.002 153.9 76: (ns/day) (hour/ns) -76: Performance: 1542.462 0.016 +76: Performance: 669.703 0.036 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (38 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (129 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_input.mdp]: @@ -296495,7 +296551,7 @@ 76: 76: 76: There were 3 NOTEs -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 76: @@ -296536,10 +296592,10 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.028 0.014 199.2 +76: Time: 0.071 0.036 199.2 76: (ns/day) (hour/ns) -76: Performance: 103.771 0.231 -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Performance: 41.288 0.581 +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 76: @@ -296555,18 +296611,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 19 % of the run time was spent in pair search, +76: NOTE: 21 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 184.3 +76: Time: 0.003 0.002 179.0 76: (ns/day) (hour/ns) -76: Performance: 1662.330 0.014 +76: Performance: 863.917 0.028 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (35 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (175 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_input.mdp]: @@ -296588,7 +296644,7 @@ 76: 76: 76: There were 3 NOTEs -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 76: @@ -296629,10 +296685,10 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.022 0.011 198.5 +76: Time: 0.071 0.036 199.2 76: (ns/day) (hour/ns) -76: Performance: 133.638 0.180 -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Performance: 41.341 0.581 +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 76: @@ -296648,18 +296704,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 19 % of the run time was spent in pair search, +76: NOTE: 20 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 182.9 +76: Time: 0.003 0.002 157.9 76: (ns/day) (hour/ns) -76: Performance: 1273.376 0.019 +76: Performance: 678.704 0.035 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (33 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (132 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_input.mdp]: @@ -296681,7 +296737,7 @@ 76: 76: 76: There were 3 NOTEs -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 76: @@ -296722,10 +296778,10 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.021 0.011 198.6 +76: Time: 0.029 0.015 198.6 76: (ns/day) (hour/ns) -76: Performance: 138.974 0.173 -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Performance: 100.244 0.239 +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 76: @@ -296741,18 +296797,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 19 % of the run time was spent in pair search, +76: NOTE: 20 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 182.6 +76: Time: 0.003 0.002 151.0 76: (ns/day) (hour/ns) -76: Performance: 1266.569 0.019 +76: Performance: 692.980 0.035 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (33 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (111 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_input.mdp]: @@ -296774,7 +296830,7 @@ 76: 76: 76: There were 3 NOTEs -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 76: @@ -296815,10 +296871,10 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.022 0.011 198.4 +76: Time: 0.063 0.031 199.1 76: (ns/day) (hour/ns) -76: Performance: 133.906 0.179 -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Performance: 46.739 0.513 +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 76: @@ -296834,18 +296890,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 20 % of the run time was spent in pair search, +76: NOTE: 57 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 176.6 +76: Time: 0.043 0.022 197.1 76: (ns/day) (hour/ns) -76: Performance: 1201.130 0.020 +76: Performance: 67.194 0.357 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (35 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (286 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_input.mdp]: @@ -296867,7 +296923,7 @@ 76: 76: 76: There were 3 NOTEs -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 76: @@ -296908,10 +296964,10 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.024 0.012 197.8 +76: Time: 0.093 0.047 199.5 76: (ns/day) (hour/ns) -76: Performance: 123.385 0.195 -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Performance: 31.474 0.763 +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 76: @@ -296931,14 +296987,14 @@ 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.001 179.9 +76: Time: 0.003 0.002 152.2 76: (ns/day) (hour/ns) -76: Performance: 1009.933 0.024 +76: Performance: 674.468 0.036 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (39 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (285 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_input.mdp]: @@ -296960,7 +297016,7 @@ 76: 76: 76: There were 3 NOTEs -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 76: @@ -297001,10 +297057,10 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.026 0.013 198.3 +76: Time: 0.075 0.038 199.1 76: (ns/day) (hour/ns) -76: Performance: 110.150 0.218 -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Performance: 38.944 0.616 +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 76: @@ -297020,18 +297076,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 24 % of the run time was spent in pair search, +76: NOTE: 22 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 181.7 +76: Time: 0.004 0.002 152.2 76: (ns/day) (hour/ns) -76: Performance: 1260.093 0.019 +76: Performance: 595.975 0.040 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (41 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (193 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_input.mdp]: @@ -297053,7 +297109,7 @@ 76: 76: 76: There were 3 NOTEs -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 76: @@ -297094,10 +297150,10 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.032 0.016 198.6 +76: Time: 0.104 0.052 199.5 76: (ns/day) (hour/ns) -76: Performance: 91.875 0.261 -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Performance: 28.156 0.852 +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 76: @@ -297113,18 +297169,15 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 22 % of the run time was spent in pair search, -76: you might want to increase nstlist (this has no effect on accuracy) -76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.002 178.6 +76: Time: 0.032 0.017 194.0 76: (ns/day) (hour/ns) -76: Performance: 942.563 0.025 +76: Performance: 87.719 0.274 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (53 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (492 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_input.mdp]: @@ -297146,7 +297199,7 @@ 76: 76: 76: There were 3 NOTEs -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 76: @@ -297187,10 +297240,10 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.037 0.019 198.7 +76: Time: 0.136 0.068 199.6 76: (ns/day) (hour/ns) -76: Performance: 78.407 0.306 -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Performance: 21.485 1.117 +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 76: @@ -297210,20 +297263,20 @@ 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.002 155.8 +76: Time: 0.003 0.002 161.0 76: (ns/day) (hour/ns) -76: Performance: 802.474 0.030 +76: Performance: 762.450 0.031 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (63 ms) -76: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (1222 ms total) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (490 ms) +76: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (7038 ms total) 76: 76: [----------] Global test environment tear-down -76: [==========] 46 tests from 3 test suites ran. (2795 ms total) +76: [==========] 46 tests from 3 test suites ran. (14293 ms total) 76: [ PASSED ] 46 tests. -76/96 Test #76: MdrunNonIntegratorTests ...................... Passed 3.17 sec +76/96 Test #76: MdrunNonIntegratorTests ...................... Passed 15.19 sec test 77 Start 77: MdrunTpiTests @@ -297236,7 +297289,7 @@ 77: [ RUN ] Simple/TpiTest.ReproducesOutput/0 77: Generating 1-4 interactions: fudge = 0.5 77: Number of degrees of freedom in T-Coupling group System is 1308.00 -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Simple_TpiTest_ReproducesOutput_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 77: TPI is not implemented for GPUs. 77: @@ -297261,11 +297314,11 @@ 77: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 77: 77: This run will generate roughly 0 Mb of data -77: [ OK ] Simple/TpiTest.ReproducesOutput/0 (321 ms) +77: [ OK ] Simple/TpiTest.ReproducesOutput/0 (1447 ms) 77: [ RUN ] Simple/TpiTest.ReproducesOutput/1 77: Generating 1-4 interactions: fudge = 0.5 77: Number of degrees of freedom in T-Coupling group System is 1308.00 -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Simple_TpiTest_ReproducesOutput_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 77: TPI is not implemented for GPUs. 77: @@ -297290,11 +297343,11 @@ 77: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 77: 77: This run will generate roughly 0 Mb of data -77: [ OK ] Simple/TpiTest.ReproducesOutput/1 (349 ms) +77: [ OK ] Simple/TpiTest.ReproducesOutput/1 (1755 ms) 77: [ RUN ] Simple/TpiTest.ReproducesOutput/2 77: Generating 1-4 interactions: fudge = 0.5 77: Number of degrees of freedom in T-Coupling group System is 1308.00 -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Simple_TpiTest_ReproducesOutput_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 77: TPI is not implemented for GPUs. 77: @@ -297319,13 +297372,13 @@ 77: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 77: 77: This run will generate roughly 0 Mb of data -77: [ OK ] Simple/TpiTest.ReproducesOutput/2 (357 ms) -77: [----------] 3 tests from Simple/TpiTest (1031 ms total) +77: [ OK ] Simple/TpiTest.ReproducesOutput/2 (708 ms) +77: [----------] 3 tests from Simple/TpiTest (3911 ms total) 77: 77: [----------] Global test environment tear-down -77: [==========] 3 tests from 1 test suite ran. (1120 ms total) +77: [==========] 3 tests from 1 test suite ran. (4174 ms total) 77: [ PASSED ] 3 tests. -77/96 Test #77: MdrunTpiTests ................................ Passed 1.54 sec +77/96 Test #77: MdrunTpiTests ................................ Passed 4.88 sec test 78 Start 78: MdrunMpiTests @@ -297336,21 +297389,13 @@ 78: [----------] Global test environment set-up. 78: [----------] 4 tests from MimicTest 78: [ RUN ] MimicTest.OneQuantumMol +78: Setting the LD random seed to -841028 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol_input.mdp]: 78: For a correct single-point energy evaluation with nsteps = 0, use 78: continuation = yes to avoid constraining the input coordinates. 78: -78: Setting the LD random seed to -591413417 -78: -78: Generated 10 of the 10 non-bonded parameter combinations -78: 78: Generating 1-4 interactions: fudge = 0.5 -78: Generated 10 of the 10 1-4 parameter combinations -78: -78: Excluding 2 bonded neighbours molecule type 'SOL' -78: -78: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 78: Number of degrees of freedom in T-Coupling group rest is 21.00 78: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 78: @@ -297365,10 +297410,18 @@ 78: 78: 78: -78: This run will generate roughly 0 Mb of data -78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: +78: Generated 10 of the 10 non-bonded parameter combinations +78: +78: Generated 10 of the 10 1-4 parameter combinations +78: +78: Excluding 2 bonded neighbours molecule type 'SOL' +78: +78: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero +78: +78: This run will generate roughly 0 Mb of data +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI processes @@ -297384,23 +297437,18 @@ 78: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 78: Reading frame 0 time 0.000 Last frame 0 time 0.000 78: -78: NOTE: 89 % of the run time was spent in domain decomposition, -78: 2 % of the run time was spent in pair search, +78: NOTE: 92 % of the run time was spent in domain decomposition, +78: 0 % of the run time was spent in pair search, 78: you might want to increase nstlist (this has no effect on accuracy) 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.018 0.005 395.9 +78: Time: 0.145 0.036 399.5 78: (ns/day) (hour/ns) -78: Performance: 18.897 1.270 +78: Performance: 2.377 10.098 78: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as single precision energy file -78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.OneQuantumMol (77 ms) +78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.OneQuantumMol (428 ms) 78: [ RUN ] MimicTest.AllQuantumMol -78: -78: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: -78: For a correct single-point energy evaluation with nsteps = 0, use -78: continuation = yes to avoid constraining the input coordinates. -78: -78: Setting the LD random seed to -807411778 +78: Setting the LD random seed to -17312145 78: 78: Generated 10 of the 10 non-bonded parameter combinations 78: @@ -297411,6 +297459,11 @@ 78: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 78: 78: This run will generate roughly 0 Mb of data +78: +78: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: +78: For a correct single-point energy evaluation with nsteps = 0, use +78: continuation = yes to avoid constraining the input coordinates. +78: 78: Generating 1-4 interactions: fudge = 0.5 78: Number of degrees of freedom in T-Coupling group rest is 21.00 78: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -297427,7 +297480,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI processes @@ -297443,34 +297496,34 @@ 78: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 78: Reading frame 0 time 0.000 Last frame 0 time 0.000 78: -78: NOTE: 54 % of the run time was spent in domain decomposition, -78: 15 % of the run time was spent in pair search, +78: NOTE: 25 % of the run time was spent in domain decomposition, +78: 1 % of the run time was spent in pair search, 78: you might want to increase nstlist (this has no effect on accuracy) 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.504 0.126 399.8 +78: Time: 0.045 0.011 398.4 78: (ns/day) (hour/ns) -78: Performance: 0.685 35.038 +78: Performance: 7.634 3.144 78: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as single precision energy file -78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.AllQuantumMol (221 ms) +78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.AllQuantumMol (81 ms) 78: [ RUN ] MimicTest.TwoQuantumMol -78: -78: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: -78: For a correct single-point energy evaluation with nsteps = 0, use -78: continuation = yes to avoid constraining the input coordinates. -78: -78: Setting the LD random seed to -389031953 +78: Setting the LD random seed to -35143681 78: 78: Generated 10 of the 10 non-bonded parameter combinations 78: 78: Generated 10 of the 10 1-4 parameter combinations -78: Generating 1-4 interactions: fudge = 0.5 78: 78: Excluding 2 bonded neighbours molecule type 'SOL' 78: 78: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/4water.gro', all velocities are zero 78: 78: This run will generate roughly 0 Mb of data +78: +78: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: +78: For a correct single-point energy evaluation with nsteps = 0, use +78: continuation = yes to avoid constraining the input coordinates. +78: +78: Generating 1-4 interactions: fudge = 0.5 78: Number of degrees of freedom in T-Coupling group rest is 21.00 78: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 78: @@ -297486,7 +297539,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI processes @@ -297502,35 +297555,33 @@ 78: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 78: Reading frame 0 time 0.000 Last frame 0 time 0.000 78: -78: NOTE: 17 % of the run time was spent in domain decomposition, -78: 11 % of the run time was spent in pair search, -78: you might want to increase nstlist (this has no effect on accuracy) -78: -78: NOTE: 5 % of the run time was spent communicating energies, +78: NOTE: 78 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.002 0.001 375.4 +78: Time: 0.019 0.005 396.0 78: (ns/day) (hour/ns) -78: Performance: 164.386 0.146 +78: Performance: 18.242 1.316 78: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as single precision energy file -78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.TwoQuantumMol (17 ms) +78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.TwoQuantumMol (38 ms) 78: [ RUN ] MimicTest.BondCuts 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: 78: For a correct single-point energy evaluation with nsteps = 0, use 78: continuation = yes to avoid constraining the input coordinates. 78: -78: Setting the LD random seed to -286075431 +78: Setting the LD random seed to -1209631491 +78: Generating 1-4 interactions: fudge = 0.5 78: 78: Generated 2211 of the 2211 non-bonded parameter combinations 78: 78: Generated 2211 of the 2211 1-4 parameter combinations -78: Generating 1-4 interactions: fudge = 0.5 78: 78: Excluding 3 bonded neighbours molecule type 'Protein_chain_A' 78: 78: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/ala.gro' +78: +78: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300.368 K 78: Number of degrees of freedom in T-Coupling group rest is 66.00 78: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 78: @@ -297539,14 +297590,14 @@ 78: determining the Verlet buffer size 78: 78: -78: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300.368 K -78: 78: Calculated rlist for 1x1 atom pair-list as 1.048 nm, buffer size 0.048 nm 78: 78: Set rlist, assuming 4x4 atom pair-list, to 1.036 nm, buffer size 0.036 nm 78: 78: Note that mdrun will redetermine rlist based on the actual pair-list setup 78: +78: This run will generate roughly 0 Mb of data +78: 78: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: 78: You are using a plain Coulomb cut-off, which might produce artifacts. 78: You might want to consider using PME electrostatics. @@ -297554,9 +297605,7 @@ 78: 78: 78: There were 3 NOTEs -78: -78: This run will generate roughly 0 Mb of data -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI processes @@ -297572,29 +297621,34 @@ 78: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 78: Reading frame 0 time 0.000 Last frame 0 time 0.000 78: -78: NOTE: 14 % of the run time was spent in domain decomposition, -78: 12 % of the run time was spent in pair search, +78: NOTE: 42 % of the run time was spent in domain decomposition, +78: 0 % of the run time was spent in pair search, 78: you might want to increase nstlist (this has no effect on accuracy) 78: +78: NOTE: 9 % of the run time was spent communicating energies, +78: you might want to increase some nst* mdp options +78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.002 0.001 380.4 +78: Time: 0.169 0.042 399.4 78: (ns/day) (hour/ns) -78: Performance: 133.797 0.179 +78: Performance: 2.039 11.768 78: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as single precision energy file -78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.BondCuts (44 ms) -78: [----------] 4 tests from MimicTest (371 ms total) +78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.BondCuts (188 ms) +78: [----------] 4 tests from MimicTest (749 ms total) 78: 78: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest -78: Setting the LD random seed to -1747861902 +78: Setting the LD random seed to 1877998831 78: 78: Generated 3 of the 3 non-bonded parameter combinations 78: 78: Generated 3 of the 3 1-4 parameter combinations -78: Generating 1-4 interactions: fudge = 0.5 78: 78: Excluding 2 bonded neighbours molecule type 'SOL' +78: Generating 1-4 interactions: fudge = 0.5 78: 78: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2_and_vacuum.gro', all velocities are zero +78: +78: This run will generate roughly 0 Mb of data 78: Number of degrees of freedom in T-Coupling group rest is 9.00 78: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 78: @@ -297604,21 +297658,19 @@ 78: 78: 78: There was 1 NOTE -78: -78: This run will generate roughly 0 Mb of data -78: Setting the LD random seed to 2115698668 +78: Setting the LD random seed to -1401397249 78: 78: Generated 3 of the 3 non-bonded parameter combinations 78: 78: Generated 3 of the 3 1-4 parameter combinations -78: Generating 1-4 interactions: fudge = 0.5 78: 78: Excluding 2 bonded neighbours molecule type 'SOL' 78: 78: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc2_and_vacuum.gro', all velocities are zero -78: Number of degrees of freedom in T-Coupling group System is 9.00 78: 78: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +78: Generating 1-4 interactions: fudge = 0.5 +78: Number of degrees of freedom in T-Coupling group System is 9.00 78: 78: Calculated rlist for 1x1 atom pair-list as 1.017 nm, buffer size 0.017 nm 78: @@ -297627,11 +297679,10 @@ 78: Note that mdrun will redetermine rlist based on the actual pair-list setup 78: 78: This run will generate roughly 0 Mb of data -78: Setting the LD random seed to -1132724241 +78: Setting the LD random seed to -614834722 78: 78: Generated 3 of the 3 non-bonded parameter combinations 78: -78: Generating 1-4 interactions: fudge = 0.5 78: Generated 3 of the 3 1-4 parameter combinations 78: 78: Excluding 2 bonded neighbours molecule type 'SOL' @@ -297645,7 +297696,24 @@ 78: Estimate for the relative computational load of the PME mesh part: 1.00 78: 78: This run will generate roughly 0 Mb of data -78: Setting the LD random seed to -268436033 +78: Generating 1-4 interactions: fudge = 0.5 +78: Number of degrees of freedom in T-Coupling group rest is 9.00 +78: The integrator does not provide a ensemble temperature, there is no system ensemble temperature +78: +78: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_input.mdp]: +78: NVE simulation with an initial temperature of zero: will use a Verlet +78: buffer of 10%. Check your energy drift! +78: +78: +78: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_input.mdp]: +78: The optimal PME mesh load for parallel simulations is below 0.5 +78: and for highly parallel simulations between 0.25 and 0.33, +78: for higher performance, increase the cut-off and the PME grid spacing. +78: +78: +78: +78: There were 2 NOTEs +78: Setting the LD random seed to -638714981 78: 78: Generated 3 of the 3 non-bonded parameter combinations 78: @@ -297670,23 +297738,6 @@ 78: Estimate for the relative computational load of the PME mesh part: 1.00 78: 78: This run will generate roughly 0 Mb of data -78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 -78: Number of degrees of freedom in T-Coupling group rest is 9.00 -78: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -78: -78: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_input.mdp]: -78: NVE simulation with an initial temperature of zero: will use a Verlet -78: buffer of 10%. Check your energy drift! -78: -78: -78: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_input.mdp]: -78: The optimal PME mesh load for parallel simulations is below 0.5 -78: and for highly parallel simulations between 0.25 and 0.33, -78: for higher performance, increase the cut-off and the PME grid spacing. -78: -78: -78: -78: There were 2 NOTEs 78: Generating 1-4 interactions: fudge = 0.5 78: Number of degrees of freedom in T-Coupling group System is 9.00 78: @@ -297698,7 +297749,8 @@ 78: 78: 78: There was 1 NOTE -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_RF_No.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI processes @@ -297717,29 +297769,29 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 0.5%. -78: The balanceable part of the MD step is 2%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 0.0%. +78: Average load imbalance: 9.5%. +78: The balanceable part of the MD step is 1%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 0.1%. 78: -78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (155 ms) 78: -78: NOTE: 43 % of the run time was spent in domain decomposition, +78: NOTE: 32 % of the run time was spent in domain decomposition, 78: 0 % of the run time was spent in pair search, 78: you might want to increase nstlist (this has no effect on accuracy) 78: -78: NOTE: 28 % of the run time was spent communicating energies, +78: NOTE: 31 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.199 0.056 353.9 +78: Time: 0.800 0.208 384.9 78: (ns/day) (hour/ns) -78: Performance: 32.339 0.742 +78: Performance: 8.727 2.750 +78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (436 ms) 78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (0 ms) 78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme2 78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) 78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_RF_TemperatureAndPressure.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 78: Changing nstlist from 10 to 50, rlist from 1.005 to 1.136 78: @@ -297756,24 +297808,20 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 75 % of the run time was spent in domain decomposition, -78: 0 % of the run time was spent in pair search, -78: you might want to increase nstlist (this has no effect on accuracy) -78: -78: NOTE: 9 % of the run time was spent communicating energies, +78: NOTE: 50 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.255 0.066 388.2 +78: Time: 0.422 0.123 341.9 78: (ns/day) (hour/ns) -78: Performance: 27.618 0.869 -78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (150 ms) +78: Performance: 14.701 1.633 +78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (235 ms) 78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (0 ms) 78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) 78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_No.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI processes @@ -297792,25 +297840,29 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 4.6%. -78: The balanceable part of the MD step is 5%, load imbalance is computed from this. +78: Average load imbalance: 40.4%. +78: The balanceable part of the MD step is 1%, load imbalance is computed from this. 78: Part of the total run time spent waiting due to load imbalance: 0.3%. 78: 78: -78: NOTE: 15 % of the run time was spent communicating energies, +78: NOTE: 29 % of the run time was spent in domain decomposition, +78: 0 % of the run time was spent in pair search, +78: you might want to increase nstlist (this has no effect on accuracy) +78: +78: NOTE: 8 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.104 0.026 398.5 +78: Time: 1.697 0.442 384.0 78: (ns/day) (hour/ns) -78: Performance: 69.758 0.344 -78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (221 ms) -78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Performance: 4.106 5.845 +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_No.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI processes -78: Using 2 OpenMP threads per MPI process +78: Using 2 OpenMP threads per MPI process[ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (1121 ms) +78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 +78: 78: 78: 78: NOTE: The number of threads is not equal to the number of (logical) cpus @@ -297823,14 +297875,14 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.171 0.043 397.9 +78: Time: 1.903 0.476 399.7 78: (ns/day) (hour/ns) -78: Performance: 42.320 0.567 -78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (158 ms) +78: Performance: 3.811 6.297 +78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (976 ms) 78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) 78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_TemperatureAndPressure.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 78: Changing nstlist from 10 to 100, rlist from 1 to 1 78: @@ -297847,17 +297899,17 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 15 % of the run time was spent communicating energies, +78: NOTE: 7 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.143 0.038 379.0 +78: Time: 2.269 0.567 399.9 78: (ns/day) (hour/ns) -78: Performance: 47.983 0.500 -78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (67 ms) -78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Performance: 3.198 7.505 +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_TemperatureAndPressure.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (791 ms) +78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 78: Changing nstlist from 10 to 100, rlist from 1 to 1 78: 78: Using 2 MPI processes @@ -297874,16 +297926,16 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.155 0.039 396.9 +78: Time: 2.360 0.596 396.0 78: (ns/day) (hour/ns) -78: Performance: 46.448 0.517 -78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (67 ms) +78: Performance: 3.044 7.884 +78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (711 ms) 78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) -78: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (825 ms total) +78: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (4312 ms total) 78: 78: [----------] Global test environment tear-down -78: [==========] 16 tests from 2 test suites ran. (1372 ms total) +78: [==========] 16 tests from 2 test suites ran. (5592 ms total) 78: [ PASSED ] 10 tests. 78: [ SKIPPED ] 6 tests, listed below: 78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 @@ -297892,7 +297944,7 @@ 78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 -78/96 Test #78: MdrunMpiTests ................................ Passed 1.92 sec +78/96 Test #78: MdrunMpiTests ................................ Passed 6.79 sec test 79 Start 79: MdrunMultiSimTests @@ -297904,7 +297956,7 @@ 79: [----------] 4 tests from InNvt/MultiSimTest 79: [ RUN ] InNvt/MultiSimTest.ExitsNormally/0 79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. @@ -297912,15 +297964,14 @@ 79: Generating 1-4 interactions: fudge = 0.5 79: Number of degrees of freedom in T-Coupling group System is 9.00 79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. 79: You might want to consider using PME electrostatics. 79: 79: 79: 79: There were 2 NOTEs -79: -79: Setting the LD random seed to -21149810 +79: Setting the LD random seed to -543183971 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: @@ -297928,9 +297979,9 @@ 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Setting gen_seed to -37962263 +79: Setting gen_seed to -544415753 79: -79: Velocities were taken from a Maxwell distribution at 268 K +79: Velocities were taken from a Maxwell distribution at 298 K 79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: @@ -297941,29 +297992,34 @@ 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimT -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: -79: You have set rlist larger than the interaction cut-off, but you also have -79: verlet-buffer-tolerance > 0. Will set rlist using -79: verlet-buffer-tolerance. 79: -79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimT +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: 79: Generating 1-4 interactions: fudge = 0.5 79: Number of degrees of freedom in T-Coupling group System is 9.00 +79: Setting the LD random seed to -1084231722 79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: -79: You are using a plain Coulomb cut-off, which might produce artifacts. -79: You might want to consider using PME electrostatics. +79: Generated 3 of the 3 non-bonded parameter combinations 79: +79: Generated 3 of the 3 1-4 parameter combinations 79: +79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: There were 2 NOTEs -79: est_ExitsNormally_0_input.mdp]: +79: Setting gen_seed to -1077985355 +79: +79: Velocities were taken from a Maxwell distribution at 278 K +79: +79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +79: +79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +79: +79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +79: +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. @@ -297971,23 +298027,22 @@ 79: Generating 1-4 interactions: fudge = 0.5 79: Number of degrees of freedom in T-Coupling group System is 9.00 79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. 79: You might want to consider using PME electrostatics. 79: 79: -79: Generating 1-4 interactions: fudge = 0.5 -79: Number of degrees of freedom in T-Coupling group System is 9.00 79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +79: There were 2 NOTEs +79: +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. 79: You might want to consider using PME electrostatics. 79: 79: 79: 79: There were 2 NOTEs -79: Setting the LD random seed to -84017173 -79: Setting the LD random seed to -67116459 +79: Setting the LD random seed to -2098721 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: @@ -297995,9 +298050,9 @@ 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Setting gen_seed to -1157645842 +79: Setting gen_seed to -69755938 79: -79: Velocities were taken from a Maxwell distribution at 288 K +79: Velocities were taken from a Maxwell distribution at 268 K 79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: @@ -298009,26 +298064,25 @@ 79: 79: This run will generate roughly 0 Mb of data 79: -79: Generated 3 of the 3 non-bonded parameter combinations -79: -79: Generated 3 of the 3 1-4 parameter combinations -79: -79: Excluding 2 bonded neighbours molecule type 'SOL' -79: -79: Setting gen_seed to -1167919107 +79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: -79: Velocities were taken from a Maxwell distribution at 298 K +79: This run will generate roughly 0 Mb of data +79: est_ExitsNormally_0_input.mdp]: +79: You have set rlist larger than the interaction cut-off, but you also have +79: verlet-buffer-tolerance > 0. Will set rlist using +79: verlet-buffer-tolerance. 79: -79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +79: Generating 1-4 interactions: fudge = 0.5 +79: Number of degrees of freedom in T-Coupling group System is 9.00 79: -79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +79: You are using a plain Coulomb cut-off, which might produce artifacts. +79: You might want to consider using PME electrostatics. 79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: -79: This run will generate roughly 0 Mb of data -79: Setting the LD random seed to 2032401403 +79: There were 2 NOTEs +79: Setting the LD random seed to -3147394 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: @@ -298036,9 +298090,9 @@ 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Setting gen_seed to -1187007074 +79: Setting gen_seed to -153371714 79: -79: Velocities were taken from a Maxwell distribution at 278 K +79: Velocities were taken from a Maxwell distribution at 288 K 79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: @@ -298049,12 +298103,10 @@ 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data -79: -79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTeReading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -79: st_ExitsNormally_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: @@ -298066,7 +298118,9 @@ 79: 79: This is simulation 0 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: -79: This is simulation 1 out of 4 running as a composite GROMACS +79: +79: Using 1 MPI process +79: This is simulation 2 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process @@ -298074,41 +298128,39 @@ 79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process +79: Using 1 OpenMP thread 79: -79: Using 1 MPI process -79: This is simulation 2 out of 4 running as a composite GROMACS +79: This is simulation 1 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process -79: Using 1 OpenMP thread Using 1 OpenMP thread -79: -79: -79: 79: Using 1 OpenMP thread 79: 79: Using 1 OpenMP thread 79: +79: Using 1 OpenMP thread 79: 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). +79: starting mdrun 'spc2' +79: 2 steps, 0.0 ps. 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). +79: starting mdrun 'spc2' +79: 2 steps, 0.0 ps. +79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: starting mdrun 'spc2' 79: 2 steps, 0.0 ps. -79: starting mdrun 'spc2' -79: 2 steps, 0.0 ps. -79: starting mdrun 'spc2' -79: 2 steps, 0.0 ps. 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. @@ -298124,7 +298176,7 @@ 79: Writing final coordinates. 79: 79: Writing final coordinates. -79: [ OK ] InNvt/MultiSimTest.ExitsNormally/0 (154 ms) +79: [ OK ] InNvt/MultiSimTest.ExitsNormally/0 (361 ms) 79: [ RUN ] InNvt/MultiSimTest.ExitsNormally/1 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: @@ -298132,7 +298184,7 @@ 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: -79: Setting the LD random seed to -201326662 +79: Setting the LD random seed to -543330315 79: Generating 1-4 interactions: fudge = 0.5 79: 79: Generated 3 of the 3 non-bonded parameter combinations @@ -298141,10 +298193,9 @@ 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Setting gen_seed to 1824438015 +79: Setting gen_seed to 1073723903 79: 79: Velocities were taken from a Maxwell distribution at 278 K -79: Number of degrees of freedom in T-Coupling group System is 9.00 79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: @@ -298154,14 +298205,15 @@ 79: 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: +79: This run will generate roughly 0 Mb of data +79: Number of degrees of freedom in T-Coupling group System is 9.00 +79: 79: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. 79: You might want to consider using PME electrostatics. 79: 79: 79: -79: This run will generate roughly 0 Mb of data -79: 79: There were 2 NOTEs 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: @@ -298169,7 +298221,8 @@ 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: -79: Setting the LD random seed to -356123980 +79: Setting the LD random seed to -1879080993 +79: Generating 1-4 interactions: fudge = 0.5 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: @@ -298177,9 +298230,10 @@ 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Setting gen_seed to 2043149309 +79: Setting gen_seed to -182591594 79: 79: Velocities were taken from a Maxwell distribution at 298 K +79: Number of degrees of freedom in T-Coupling group System is 9.00 79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: @@ -298190,8 +298244,6 @@ 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data -79: Generating 1-4 interactions: fudge = 0.5 -79: Number of degrees of freedom in T-Coupling group System is 9.00 79: 79: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -298200,90 +298252,96 @@ 79: 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: -79: This is simulation 1 out of 2 running as a composite GROMACS +79: This is simulation 0 out of 2 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 2 MPI processes -79: This is simulation 0 out of 2 running as a composite GROMACS +79: This is simulation 1 out of 2 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 2 MPI processes -79: Using 1 OpenMP thread per MPI processUsing 1 OpenMP thread per MPI process -79: -79: +79: Using 1 OpenMP thread per MPI process 79: +79: Using 1 OpenMP thread per MPI process 79: 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). +79: starting mdrun 'spc2' +79: 2 steps, 0.0 ps. +79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: starting mdrun 'spc2' -79: starting mdrun 'spc2' -79: 2 steps, 0.0 ps. 79: 2 steps, 0.0 ps. 79: 79: Writing final coordinates. 79: -79: NOTE: 49 % of the run time was spent communicating energies, +79: NOTE: 61 % of the run time was spent communicating energies, 79: you might want to increase some nst* mdp options 79: 79: Writing final coordinates. 79: -79: NOTE: 49 % of the run time was spent communicating energies, +79: NOTE: 34 % of the run time was spent in domain decomposition, +79: 0 % of the run time was spent in pair search, +79: you might want to increase nstlist (this has no effect on accuracy) +79: +79: NOTE: 35 % of the run time was spent communicating energies, 79: you might want to increase some nst* mdp options -79: [ OK ] InNvt/MultiSimTest.ExitsNormally/1 (203 ms) +79: [ OK ] InNvt/MultiSimTest.ExitsNormally/1 (293 ms) 79: [ RUN ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/0 79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: -79: Setting the LD random seed to -201330258 -79: Generating 1-4 interactions: fudge = 0.5 79: -79: Generated 3 of the 3 non-bonded parameter combinations +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +79: For a correct single-point energy evaluation with nsteps = 0, use +79: continuation = yes to avoid constraining the input coordinates. 79: -79: Generated 3 of the 3 1-4 parameter combinations +79: Generating 1-4 interactions: fudge = 0.5 +79: Number of degrees of freedom in T-Coupling group System is 9.00 79: -79: Excluding 2 bonded neighbours molecule type 'SOL' +79: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +79: You are using a plain Coulomb cut-off, which might produce artifacts. +79: You might want to consider using PME electrostatics. 79: -79: Setting gen_seed to -79712809 79: -79: Velocities were taken from a Maxwell distribution at 278 K 79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +79: There were 3 NOTEs +79: +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: +79: Generating 1-4 interactions: fudge = 0.5 +79: Setting the LD random seed to -1082419313 79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: -79: For a correct single-point energy evaluation with nsteps = 0, use -79: continuation = yes to avoid constraining the input coordinates. +79: Generated 3 of the 3 non-bonded parameter combinations 79: -79: Setting the LD random seed to -1276183105 +79: Generated 3 of the 3 1-4 parameter combinations 79: -79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Generated 3 of the 3 non-bonded parameter combinations +79: Setting gen_seed to -134295557 79: -79: Number of degrees of freedom in T-Coupling group System is 9.00 -79: Generating 1-4 interactions: fudge = 0.5 -79: Generated 3 of the 3 1-4 parameter combinations +79: Velocities were taken from a Maxwell distribution at 298 K 79: +79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: 79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: @@ -298292,30 +298350,30 @@ 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data +79: Setting the LD random seed to 798749947 79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: -79: You are using a plain Coulomb cut-off, which might produce artifacts. -79: You might want to consider using PME electrostatics. -79: +79: Generated 3 of the 3 non-bonded parameter combinations 79: +79: Generated 3 of the 3 1-4 parameter combinations 79: -79: There were 2 NOTEs 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Setting gen_seed to 2073821166 -79: -79: Velocities were taken from a Maxwell distribution at 298 K +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +79: You have set rlist larger than the interaction cut-off, but you also have +79: verlet-buffer-tolerance > 0. Will set rlist using +79: verlet-buffer-tolerance. 79: -79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +79: Generating 1-4 interactions: fudge = 0.5 +79: Number of degrees of freedom in T-Coupling group System is 9.00 79: -79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +79: You are using a plain Coulomb cut-off, which might produce artifacts. +79: You might want to consider using PME electrostatics. 79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: -79: This run will generate roughly 0 Mb of data -79: Setting the LD random seed to 536859501 +79: There were 2 NOTEs +79: Setting the LD random seed to 1958737306 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: @@ -298323,9 +298381,9 @@ 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Setting gen_seed to -268440805 +79: Setting gen_seed to 1912602362 79: -79: Velocities were taken from a Maxwell distribution at 288 K +79: Velocities were taken from a Maxwell distribution at 268 K 79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: @@ -298336,17 +298394,10 @@ 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data -79: Setting the LD random seed to 2008537067 79: -79: Generated 3 of the 3 non-bonded parameter combinations -79: -79: Generated 3 of the 3 1-4 parameter combinations -79: -79: Excluding 2 bonded neighbours molecule type 'SOL' -79: -79: Setting gen_seed to -270868781 +79: Setting gen_seed to -541167689 79: -79: Velocities were taken from a Maxwell distribution at 268 K +79: Velocities were taken from a Maxwell distribution at 288 K 79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: @@ -298359,15 +298410,15 @@ 79: This run will generate roughly 0 Mb of data 79: Number of degrees of freedom in T-Coupling group System is 9.00 79: -79: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. 79: You might want to consider using PME electrostatics. 79: 79: 79: -79: There were 3 NOTEs +79: There were 2 NOTEs 79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. @@ -298375,34 +298426,39 @@ 79: Generating 1-4 interactions: fudge = 0.5 79: Number of degrees of freedom in T-Coupling group System is 9.00 79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. 79: You might want to consider using PME electrostatics. 79: 79: 79: 79: There were 2 NOTEs +79: Setting the LD random seed to -347078721 79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: -79: You have set rlist larger than the interaction cut-off, but you also have -79: verlet-buffer-tolerance > 0. Will set rlist using -79: verlet-buffer-tolerance. +79: Generated 3 of the 3 non-bonded parameter combinations 79: -79: Generating 1-4 interactions: fudge = 0.5 -79: Number of degrees of freedom in T-Coupling group System is 9.00 +79: Generated 3 of the 3 1-4 parameter combinations 79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: -79: You are using a plain Coulomb cut-off, which might produce artifacts. -79: You might want to consider using PME electrostatics. +79: Excluding 2 bonded neighbours molecule type 'SOL' 79: +79: Setting gen_seed to -771757186 79: +79: Velocities were taken from a Maxwell distribution at 278 K 79: -79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +79: +79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +79: +79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +79: +79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: +79: This run will generate roughly 0 Mb of data +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 @@ -298411,67 +298467,70 @@ 79: 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: -79: This is simulation 2 out of 4 running as a composite GROMACS -79: multi-simulation job. Setup for this simulation: -79: This is simulation 0 out of 4 running as a composite GROMACS -79: multi-simulation job. Setup for this simulation: -79: -79: Using 1 MPI process -79: This is simulation 1 out of 4 running as a composite GROMACS -79: multi-simulation job. Setup for this simulation: -79: -79: Using 1 MPI process 79: This is simulation 3 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process -79: -79: Using 1 MPI process -79: Using 1 OpenMP thread Using 1 OpenMP thread -79: 79: Using 1 OpenMP thread 79: 79: -79: -79: Using 1 OpenMP thread -79: -79: -79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). +79: starting mdrun 'spc2' +79: 3 steps, 0.0 ps. +79: +79: Note: The number of steps is not consistent across multi simulations, +79: but we are proceeding anyway! +79: This is simulation 2 out of 4 running as a composite GROMACS +79: multi-simulation job. Setup for this simulation: +79: +79: Using 1 MPI process +79: Using 1 OpenMP thread 79: -79: NOTE: The number of threads is not equal to the number of (logical) cpus -79: and the -pin option is set to auto: will not pin threads to cpus. -79: This can lead to significant performance degradation. -79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: starting mdrun 'spc2' -79: 3 steps, 0.0 ps. -79: starting mdrun 'spc2' -79: 1 steps, 0.0 ps. -79: starting mdrun 'spc2' 79: 2 steps, 0.0 ps. +79: +79: Note: The number of steps is not consistent across multi simulations, +79: but we are proceeding anyway! +79: This is simulation 0 out of 4 running as a composite GROMACS +79: multi-simulation job. Setup for this simulation: +79: +79: Using 1 MPI process +79: Using 1 OpenMP thread +79: +79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: starting mdrun 'spc2' +79: 0 steps, 0.0 ps. 79: 79: Note: The number of steps is not consistent across multi simulations, 79: but we are proceeding anyway! 79: -79: Note: The number of steps is not consistent across multi simulations, -79: but we are proceeding anyway! +79: NOTE: 21 % of the run time was spent in pair search, +79: you might want to increase nstlist (this has no effect on accuracy) +79: This is simulation 1 out of 4 running as a composite GROMACS +79: multi-simulation job. Setup for this simulation: 79: -79: Note: The number of steps is not consistent across multi simulations, -79: but we are proceeding anyway! -79: 0 steps, 0.0 ps. +79: Using 1 MPI process +79: Using 1 OpenMP thread +79: +79: +79: NOTE: The number of threads is not equal to the number of (logical) cpus +79: and the -pin option is set to auto: will not pin threads to cpus. +79: This can lead to significant performance degradation. +79: Consider using -pin on (and -pinoffset in case you run multiple jobs). +79: starting mdrun 'spc2' +79: 1 steps, 0.0 ps. 79: 79: Note: The number of steps is not consistent across multi simulations, 79: but we are proceeding anyway! @@ -298481,7 +298540,7 @@ 79: Writing final coordinates. 79: 79: Writing final coordinates. -79: [ OK ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/0 (27 ms) +79: [ OK ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/0 (225 ms) 79: [ RUN ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/1 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: @@ -298494,19 +298553,27 @@ 79: For a correct single-point energy evaluation with nsteps = 0, use 79: continuation = yes to avoid constraining the input coordinates. 79: -79: Setting the LD random seed to -1117257825 +79: Generating 1-4 interactions: fudge = 0.5 +79: Number of degrees of freedom in T-Coupling group System is 9.00 +79: +79: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: +79: You are using a plain Coulomb cut-off, which might produce artifacts. +79: You might want to consider using PME electrostatics. +79: +79: +79: +79: There were 3 NOTEs +79: Setting the LD random seed to 1685254143 79: 79: Generated 3 of the 3 non-bonded parameter combinations -79: Generating 1-4 interactions: fudge = 0.5 79: 79: Generated 3 of the 3 1-4 parameter combinations 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Setting gen_seed to -12847492 +79: Setting gen_seed to -1210187778 79: 79: Velocities were taken from a Maxwell distribution at 298 K -79: Number of degrees of freedom in T-Coupling group System is 9.00 79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: @@ -298514,20 +298581,10 @@ 79: 79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: -79: -79: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: -79: You are using a plain Coulomb cut-off, which might produce artifacts. -79: You might want to consider using PME electrostatics. -79: -79: 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data 79: -79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have 79: verlet-buffer-tolerance > 0. Will set rlist using @@ -298543,8 +298600,7 @@ 79: 79: 79: There were 2 NOTEs -79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -79: Setting the LD random seed to -8398929 +79: Setting the LD random seed to -289775665 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: @@ -298552,7 +298608,7 @@ 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Setting gen_seed to 1341349757 +79: Setting gen_seed to -1343303681 79: 79: Velocities were taken from a Maxwell distribution at 278 K 79: @@ -298565,28 +298621,43 @@ 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data -79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 -79: +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: 79: This is simulation 0 out of 2 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: -79: This is simulation 1 out of 2 running as a composite GROMACS -79: multi-simulation job. Setup for this simulation: -79: -79: Using 2 MPI processes 79: 79: Using 2 MPI processes -79: Using 1 OpenMP thread per MPI processUsing 1 OpenMP thread per MPI process +79: Using 1 OpenMP thread per MPI process 79: +79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: +79: This is simulation 1 out of 2 running as a composite GROMACS +79: multi-simulation job. Setup for this simulation: 79: +79: Using 2 MPI processes +79: Using 1 OpenMP thread per MPI process 79: 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). +79: starting mdrun 'spc2' +79: 0 steps, 0.0 ps. +79: +79: Note: The number of steps is not consistent across multi simulations, +79: but we are proceeding anyway! +79: +79: NOTE: 19 % of the run time was spent in domain decomposition, +79: 14 % of the run time was spent in pair search, +79: you might want to increase nstlist (this has no effect on accuracy) +79: +79: NOTE: 5 % of the run time was spent communicating energies, +79: you might want to increase some nst* mdp options +79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. @@ -298596,43 +298667,25 @@ 79: 79: Note: The number of steps is not consistent across multi simulations, 79: but we are proceeding anyway! -79: starting mdrun 'spc2' -79: 0 steps, 0.0 ps. -79: -79: Note: The number of steps is not consistent across multi simulations, -79: but we are proceeding anyway! -79: -79: NOTE: 23 % of the run time was spent in domain decomposition, -79: 15 % of the run time was spent in pair search, -79: you might want to increase nstlist (this has no effect on accuracy) 79: 79: Writing final coordinates. 79: -79: NOTE: 64 % of the run time was spent communicating energies, +79: NOTE: 49 % of the run time was spent communicating energies, 79: you might want to increase some nst* mdp options -79: [ OK ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/1 (17 ms) -79: [----------] 4 tests from InNvt/MultiSimTest (504 ms total) +79: [ OK ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/1 (206 ms) +79: [----------] 4 tests from InNvt/MultiSimTest (1197 ms total) 79: 79: [----------] 2 tests from InNvt/MultiSimTerminationTest 79: [ RUN ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimT -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -79: You have set rlist larger than the interaction cut-off, but you also have -79: verlet-buffer-tolerance > 0. Will set rlist using -79: verlet-buffer-tolerance. -79: -79: erminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -79: Setting the LD random seed to -610291716 +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: 79: Generating 1-4 interactions: fudge = 0.5 -79: Generating 1-4 interactions: fudge = 0.5 -79: Setting the LD random seed to -470040707 -79: -79: Generated 3 of the 3 non-bonded parameter combinations +79: Number of degrees of freedom in T-Coupling group System is 9.00 +79: Setting the LD random seed to -163668005 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: @@ -298640,15 +298693,11 @@ 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: +79: Setting gen_seed to -1141793842 79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -79: You have set rlist larger than the interaction cut-off, but you also have -79: verlet-buffer-tolerance > 0. Will set rlist using -79: verlet-buffer-tolerance. -79: -79: Generating 1-4 interactions: fudge = 0.5 +79: Velocities were taken from a Maxwell distribution at 298 K 79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. @@ -298656,26 +298705,12 @@ 79: Generating 1-4 interactions: fudge = 0.5 79: Number of degrees of freedom in T-Coupling group System is 9.00 79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -79: You are using a plain Coulomb cut-off, which might produce artifacts. -79: You might want to consider using PME electrostatics. -79: -79: -79: -79: There were 2 NOTEs -79: Number of degrees of freedom in T-Coupling group System is 9.00 -79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. 79: You might want to consider using PME electrostatics. 79: 79: -79: -79: There were 2 NOTEs -79: Number of degrees of freedom in T-Coupling group System is 9.00 -79: -79: Number of degrees of freedom in T-Coupling group System is 9.00 -79: Setting the LD random seed to -494950937 +79: Setting the LD random seed to 936886015 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: @@ -298683,23 +298718,17 @@ 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Setting gen_seed to -33776642 +79: Setting gen_seed to 985117463 79: 79: Velocities were taken from a Maxwell distribution at 288 K -79: Setting the LD random seed to -1224775698 -79: -79: Generated 3 of the 3 non-bonded parameter combinations -79: -79: Generated 3 of the 3 1-4 parameter combinations 79: -79: Excluding 2 bonded neighbours molecule type 'SOL' +79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: -79: Setting gen_seed to -1561805973 +79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: -79: Velocities were taken from a Maxwell distribution at 278 K -79: Setting gen_seed to -1216850017 +79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: -79: Velocities were taken from a Maxwell distribution at 298 K +79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: @@ -298711,24 +298740,45 @@ 79: 79: This run will generate roughly 0 Mb of data 79: -79: Generated 3 of the 3 1-4 parameter combinations +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +79: You are using a plain Coulomb cut-off, which might produce artifacts. +79: You might want to consider using PME electrostatics. 79: -79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Setting gen_seed to -939811842 79: -79: Velocities were taken from a Maxwell distribution at 268 K +79: There were 2 NOTEs 79: -79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +79: This run will generate roughly 0 Mb of data 79: -79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +79: There were 2 NOTEs 79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +79: You have set rlist larger than the interaction cut-off, but you also have +79: verlet-buffer-tolerance > 0. Will set rlist using +79: verlet-buffer-tolerance. 79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: Generating 1-4 interactions: fudge = 0.5 +79: Number of degrees of freedom in T-Coupling group System is 9.00 +79: +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +79: You are using a plain Coulomb cut-off, which might produce artifacts. +79: You might want to consider using PME electrostatics. +79: +79: +79: +79: There were 2 NOTEs +79: Setting the LD random seed to 1879041979 +79: +79: Generated 3 of the 3 non-bonded parameter combinations +79: +79: Generated 3 of the 3 1-4 parameter combinations +79: +79: Excluding 2 bonded neighbours molecule type 'SOL' +79: +79: Setting gen_seed to -79823907 +79: +79: Velocities were taken from a Maxwell distribution at 278 K 79: -79: This run will generate roughly 0 Mb of data -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimT 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: 79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm @@ -298737,45 +298787,81 @@ 79: 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: -79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +79: This run will generate roughly 0 Mb of data 79: -79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +79: You have set rlist larger than the interaction cut-off, but you also have +79: verlet-buffer-tolerance > 0. Will set rlist using +79: verlet-buffer-tolerance. 79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +79: Generating 1-4 interactions: fudge = 0.5 +79: Number of degrees of freedom in T-Coupling group System is 9.00 79: -79: erminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. 79: You might want to consider using PME electrostatics. 79: 79: 79: 79: There were 2 NOTEs +79: Setting the LD random seed to -539287572 79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -79: You are using a plain Coulomb cut-off, which might produce artifacts. -79: You might want to consider using PME electrostatics. +79: Generated 3 of the 3 non-bonded parameter combinations +79: +79: Generated 3 of the 3 1-4 parameter combinations 79: +79: Excluding 2 bonded neighbours molecule type 'SOL' 79: +79: Setting gen_seed to 2128607987 79: -79: There were 2 NOTEs +79: Velocities were taken from a Maxwell distribution at 268 K +79: +79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +79: +79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +79: +79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: -79: This run will generate roughly 0 Mb of data 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 79: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 79: +79: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 +79: +79: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 +79: +79: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 +79: +79: This is simulation 0 out of 4 running as a composite GROMACS +79: multi-simulation job. Setup for this simulation: +79: +79: Using 1 MPI process +79: This is simulation 2 out of 4 running as a composite GROMACS +79: multi-simulation job. Setup for this simulation: +79: +79: Using 1 MPI process +79: This is simulation 1 out of 4 running as a composite GROMACS +79: multi-simulation job. Setup for this simulation: +79: +79: Using 1 MPI process 79: This is simulation 3 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process 79: Using 1 OpenMP thread 79: +79: Using 1 OpenMP thread +79: +79: Using 1 OpenMP thread +79: +79: Using 1 OpenMP thread +79: 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. @@ -298784,16 +298870,6 @@ 79: starting mdrun 'spc2' 79: 100 steps, 0.1 ps. 79: -79: Step 3: Run time exceeded 0.000 hours, will terminate the run within 2 steps -79: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 -79: -79: This is simulation 2 out of 4 running as a composite GROMACS -79: multi-simulation job. Setup for this simulation: -79: -79: Using 1 MPI process -79: Using 1 OpenMP thread -79: -79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. @@ -298801,16 +298877,6 @@ 79: starting mdrun 'spc2' 79: 100 steps, 0.1 ps. 79: -79: Step 3: Run time exceeded 0.000 hours, will terminate the run within 2 steps -79: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 -79: -79: This is simulation 0 out of 4 running as a composite GROMACS -79: multi-simulation job. Setup for this simulation: -79: -79: Using 1 MPI process -79: Using 1 OpenMP thread -79: -79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. @@ -298818,16 +298884,6 @@ 79: starting mdrun 'spc2' 79: 100 steps, 0.1 ps. 79: -79: Step 3: Run time exceeded 0.000 hours, will terminate the run within 2 steps -79: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 -79: -79: This is simulation 1 out of 4 running as a composite GROMACS -79: multi-simulation job. Setup for this simulation: -79: -79: Using 1 MPI process -79: Using 1 OpenMP thread -79: -79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. @@ -298835,28 +298891,28 @@ 79: starting mdrun 'spc2' 79: 100 steps, 0.1 ps. 79: -79: Step 3: Run time exceeded 0.000 hours, will terminate the run within 2 steps -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Step 0: Run time exceeded 0.000 hours, will terminate the run within 2 steps +79: +79: Step 0: Run time exceeded 0.000 hours, will terminate the run within 2 steps +79: +79: Step 0: Run time exceeded 0.000 hours, will terminate the run within 2 steps +79: +79: Step 0: Run time exceeded 0.000 hours, will terminate the run within 2 steps +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 79: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps +79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +79: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps +79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +79: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps +79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +79: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: +79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: -79: This is simulation 0 out of 4 running as a composite GROMACS -79: multi-simulation job. Setup for this simulation: -79: -79: Using 1 MPI process -79: Using 1 OpenMP thread -79: +79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: -79: NOTE: The number of threads is not equal to the number of (logical) cpus -79: and the -pin option is set to auto: will not pin threads to cpus. -79: This can lead to significant performance degradation. -79: Consider using -pin on (and -pinoffset in case you run multiple jobs). -79: starting mdrun 'spc2' -79: 6 steps, 0.0 ps (continuing from step 4, 0.0 ps). -79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -79: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: 79: @@ -298864,24 +298920,27 @@ 79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process -79: Using 1 OpenMP thread 79: +79: This is simulation 0 out of 4 running as a composite GROMACS +79: multi-simulation job. Setup for this simulation: 79: -79: NOTE: The number of threads is not equal to the number of (logical) cpus -79: and the -pin option is set to auto: will not pin threads to cpus. -79: This can lead to significant performance degradation. -79: Consider using -pin on (and -pinoffset in case you run multiple jobs). -79: starting mdrun 'spc2' -79: 6 steps, 0.0 ps (continuing from step 4, 0.0 ps). -79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -79: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps -79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 -79: +79: Using 1 MPI process 79: 79: This is simulation 1 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process +79: +79: This is simulation 3 out of 4 running as a composite GROMACS +79: multi-simulation job. Setup for this simulation: +79: +79: Using 1 MPI process +79: Using 1 OpenMP thread +79: +79: Using 1 OpenMP thread +79: +79: Using 1 OpenMP thread +79: 79: Using 1 OpenMP thread 79: 79: @@ -298890,25 +298949,28 @@ 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: starting mdrun 'spc2' -79: 6 steps, 0.0 ps (continuing from step 4, 0.0 ps). -79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -79: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps -79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +79: 3 steps, 0.0 ps (continuing from step 1, 0.0 ps). 79: +79: NOTE: The number of threads is not equal to the number of (logical) cpus +79: and the -pin option is set to auto: will not pin threads to cpus. +79: This can lead to significant performance degradation. +79: Consider using -pin on (and -pinoffset in case you run multiple jobs). +79: starting mdrun 'spc2' +79: 3 steps, 0.0 ps (continuing from step 1, 0.0 ps). 79: -79: This is simulation 3 out of 4 running as a composite GROMACS -79: multi-simulation job. Setup for this simulation: -79: -79: Using 1 MPI process -79: Using 1 OpenMP thread -79: +79: NOTE: The number of threads is not equal to the number of (logical) cpus +79: and the -pin option is set to auto: will not pin threads to cpus. +79: This can lead to significant performance degradation. +79: Consider using -pin on (and -pinoffset in case you run multiple jobs). +79: starting mdrun 'spc2' +79: 3 steps, 0.0 ps (continuing from step 1, 0.0 ps). 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: starting mdrun 'spc2' -79: 6 steps, 0.0 ps (continuing from step 4, 0.0 ps). +79: 3 steps, 0.0 ps (continuing from step 1, 0.0 ps). 79: 79: Writing final coordinates. 79: @@ -298917,42 +298979,42 @@ 79: Writing final coordinates. 79: 79: Writing final coordinates. -79: [ OK ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 (130 ms) +79: [ OK ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 (611 ms) 79: [ RUN ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/1 79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimT -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: -79: erminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: +79: Generating 1-4 interactions: fudge = 0.5 +79: Number of degrees of freedom in T-Coupling group System is 9.00 +79: +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: +79: You are using a plain Coulomb cut-off, which might produce artifacts. +79: You might want to consider using PME electrostatics. +79: +79: +79: +79: There were 2 NOTEs +79: +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: -79: Setting the LD random seed to -278939906 -79: Setting the LD random seed to 2010804987 -79: -79: Generated 3 of the 3 non-bonded parameter combinations 79: Generating 1-4 interactions: fudge = 0.5 -79: -79: -79: Generated 3 of the 3 1-4 parameter combinations +79: Setting the LD random seed to 721285086 79: 79: Generated 3 of the 3 non-bonded parameter combinations -79: Excluding 2 bonded neighbours molecule type 'SOL' -79: Generating 1-4 interactions: fudge = 0.5 79: 79: Generated 3 of the 3 1-4 parameter combinations 79: +79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Setting gen_seed to 1534062579 +79: Setting gen_seed to -25175177 79: 79: Velocities were taken from a Maxwell distribution at 298 K -79: Excluding 2 bonded neighbours molecule type 'SOL' -79: Number of degrees of freedom in T-Coupling group System is 9.00 -79: 79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: @@ -298960,22 +299022,30 @@ 79: 79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: -79: Setting gen_seed to 2147449598 -79: 79: Note that mdrun will redetermine rlist based on the actual pair-list setup -79: Velocities were taken from a Maxwell distribution at 278 K 79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: -79: You are using a plain Coulomb cut-off, which might produce artifacts. -79: You might want to consider using PME electrostatics. +79: This run will generate roughly 0 Mb of data +79: Setting the LD random seed to -4259843 +79: +79: Generated 3 of the 3 non-bonded parameter combinations 79: +79: Generated 3 of the 3 1-4 parameter combinations 79: +79: Excluding 2 bonded neighbours molecule type 'SOL' 79: +79: Setting gen_seed to -1132599435 79: +79: Velocities were taken from a Maxwell distribution at 278 K 79: Number of degrees of freedom in T-Coupling group System is 9.00 -79: This run will generate roughly 0 Mb of data +79: +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: +79: You are using a plain Coulomb cut-off, which might produce artifacts. +79: You might want to consider using PME electrostatics. +79: +79: 79: 79: There were 2 NOTEs +79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: 79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm @@ -298984,47 +299054,39 @@ 79: 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: -79: You are using a plain Coulomb cut-off, which might produce artifacts. -79: You might want to consider using PME electrostatics. -79: -79: -79: 79: This run will generate roughly 0 Mb of data -79: -79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 79: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 79: -79: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 -79: 79: This is simulation 0 out of 2 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: -79: This is simulation 1 out of 2 running as a composite GROMACS -79: multi-simulation job. Setup for this simulation: 79: 79: Using 2 MPI processes -79: -79: Using 2 MPI processes -79: Using 1 OpenMP thread per MPI processUsing 1 OpenMP thread per MPI process -79: -79: -79: +79: Using 1 OpenMP thread per MPI process 79: 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). +79: starting mdrun 'spc2' +79: 100 steps, 0.1 ps. +79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +79: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 +79: +79: This is simulation 1 out of 2 running as a composite GROMACS +79: multi-simulation job. Setup for this simulation: +79: +79: Using 2 MPI processes +79: Using 1 OpenMP thread per MPI process +79: +79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: starting mdrun 'spc2' -79: starting mdrun 'spc2' -79: 100 steps, 0.1 ps. 79: 100 steps, 0.1 ps. 79: 79: Step 1: Run time exceeded 0.000 hours, will terminate the run within 2 steps @@ -299034,44 +299096,42 @@ 79: 79: Dynamic load balancing report: 79: DLB was off during the run due to low measured imbalance. -79: Average load imbalance: 1.9%. -79: The balanceable part of the MD step is 7%, load imbalance is computed from this. -79: Part of the total run time spent waiting due to load imbalance: 0.1%. +79: Average load imbalance: 5.6%. +79: The balanceable part of the MD step is 0%, load imbalance is computed from this. +79: Part of the total run time spent waiting due to load imbalance: 0.0%. 79: 79: -79: NOTE: 47 % of the run time was spent communicating energies, +79: NOTE: 12 % of the run time was spent in domain decomposition, +79: 0 % of the run time was spent in pair search, +79: you might want to increase nstlist (this has no effect on accuracy) +79: +79: NOTE: 53 % of the run time was spent communicating energies, 79: you might want to increase some nst* mdp options 79: 79: 79: Dynamic load balancing report: 79: DLB was off during the run due to low measured imbalance. -79: Average load imbalance: 4.3%. +79: Average load imbalance: 5.8%. 79: The balanceable part of the MD step is 0%, load imbalance is computed from this. 79: Part of the total run time spent waiting due to load imbalance: 0.0%. 79: 79: -79: NOTE: 11 % of the run time was spent in domain decomposition, -79: 1 % of the run time was spent in pair search, -79: you might want to increase nstlist (this has no effect on accuracy) -79: -79: NOTE: 54 % of the run time was spent communicating energies, +79: NOTE: 38 % of the run time was spent communicating energies, 79: you might want to increase some nst* mdp options +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 79: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: +79: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps +79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +79: 79: 79: This is simulation 1 out of 2 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 2 MPI processes -79: Using 1 OpenMP thread per MPI process -79: -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -79: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -79: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps -79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 -79: 79: 79: This is simulation 0 out of 2 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: @@ -299079,37 +299139,39 @@ 79: Using 2 MPI processes 79: Using 1 OpenMP thread per MPI process 79: +79: Using 1 OpenMP thread per MPI process 79: 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). +79: starting mdrun 'spc2' +79: 4 steps, 0.0 ps (continuing from step 2, 0.0 ps). +79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: starting mdrun 'spc2' 79: 4 steps, 0.0 ps (continuing from step 2, 0.0 ps). -79: starting mdrun 'spc2' -79: 4 steps, 0.0 ps (continuing from step 2, 0.0 ps). 79: 79: Writing final coordinates. 79: 79: Writing final coordinates. 79: -79: -79: NOTE: 48 % of the run time was spent communicating energies, +79: NOTE: 56 % of the run time was spent communicating energies, 79: you might want to increase some nst* mdp options -79: NOTE: 53 % of the run time was spent communicating energies, +79: +79: NOTE: 28 % of the run time was spent communicating energies, 79: you might want to increase some nst* mdp options -79: [ OK ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/1 (44 ms) -79: [----------] 2 tests from InNvt/MultiSimTerminationTest (181 ms total) +79: [ OK ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/1 (311 ms) +79: [----------] 2 tests from InNvt/MultiSimTerminationTest (1013 ms total) 79: 79: [----------] Global test environment tear-down -79: [==========] 6 tests from 2 test suites ran. (904 ms total) +79: [==========] 6 tests from 2 test suites ran. (2844 ms total) 79: [ PASSED ] 6 tests. -79/96 Test #79: MdrunMultiSimTests ........................... Passed 1.50 sec +79/96 Test #79: MdrunMultiSimTests ........................... Passed 4.21 sec test 80 Start 80: MdrunMultiSimReplexTests @@ -299142,23 +299204,7 @@ 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. 80: -80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: -80: You have set rlist larger than the interaction cut-off, but you also have -80: verlet-buffer-tolerance > 0. Will set rlist using -80: verlet-buffer-tolerance. -80: -80: Generating 1-4 interactions: fudge = 0.5 -80: Number of degrees of freedom in T-Coupling group System is 9.00 -80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: -80: You are using a plain Coulomb cut-off, which might produce artifacts. -80: You might want to consider using PME electrostatics. -80: -80: -80: -80: There were 2 NOTEs -80: Setting the LD random seed to -1342439701 +80: Setting the LD random seed to -119316497 80: 80: Generated 3 of the 3 non-bonded parameter combinations 80: @@ -299166,7 +299212,7 @@ 80: 80: Excluding 2 bonded neighbours molecule type 'SOL' 80: -80: Setting gen_seed to -1411679305 +80: Setting gen_seed to -336625805 80: 80: Velocities were taken from a Maxwell distribution at 298 K 80: @@ -299179,8 +299225,22 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data -80: Setting the LD random seed to -1573377 -80: Setting the LD random seed to -1050690 +80: Setting the LD random seed to -1111902696 +80: +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +80: You have set rlist larger than the interaction cut-off, but you also have +80: verlet-buffer-tolerance > 0. Will set rlist using +80: verlet-buffer-tolerance. +80: +80: Generating 1-4 interactions: fudge = 0.5 +80: Number of degrees of freedom in T-Coupling group System is 9.00 +80: +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +80: You are using a plain Coulomb cut-off, which might produce artifacts. +80: You might want to consider using PME electrostatics. +80: +80: +80: Setting the LD random seed to 1271561723 80: 80: Generated 3 of the 3 non-bonded parameter combinations 80: @@ -299188,9 +299248,9 @@ 80: 80: Excluding 2 bonded neighbours molecule type 'SOL' 80: -80: Setting gen_seed to -71304002 +80: Setting gen_seed to -4296713 80: -80: Velocities were taken from a Maxwell distribution at 288 K +80: Velocities were taken from a Maxwell distribution at 268 K 80: 80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: @@ -299202,22 +299262,15 @@ 80: 80: This run will generate roughly 0 Mb of data 80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +80: There were 2 NOTEs +80: +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. 80: +80: Setting the LD random seed to -174589351 80: Generating 1-4 interactions: fudge = 0.5 -80: Number of degrees of freedom in T-Coupling group System is 9.00 -80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: -80: You are using a plain Coulomb cut-off, which might produce artifacts. -80: You might want to consider using PME electrostatics. -80: -80: -80: -80: There were 2 NOTEs -80: Setting the LD random seed to -285254454 80: 80: Generated 3 of the 3 non-bonded parameter combinations 80: @@ -299225,9 +299278,10 @@ 80: 80: Excluding 2 bonded neighbours molecule type 'SOL' 80: -80: Setting gen_seed to 1166015471 +80: Setting gen_seed to -371213336 80: -80: Velocities were taken from a Maxwell distribution at 268 K +80: Velocities were taken from a Maxwell distribution at 288 K +80: Number of degrees of freedom in T-Coupling group System is 9.00 80: 80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: @@ -299237,7 +299291,16 @@ 80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +80: You are using a plain Coulomb cut-off, which might produce artifacts. +80: You might want to consider using PME electrostatics. +80: +80: +80: +80: There were 2 NOTEs +80: 80: This run will generate roughly 0 Mb of data +80: Generating 1-4 interactions: fudge = 0.5 80: 80: Generated 3 of the 3 non-bonded parameter combinations 80: @@ -299245,9 +299308,10 @@ 80: 80: Excluding 2 bonded neighbours molecule type 'SOL' 80: -80: Setting gen_seed to -27934978 +80: Setting gen_seed to -8690241 80: 80: Velocities were taken from a Maxwell distribution at 278 K +80: Number of degrees of freedom in T-Coupling group System is 9.00 80: 80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: @@ -299257,10 +299321,6 @@ 80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: -80: This run will generate roughly 0 Mb of data -80: Generating 1-4 interactions: fudge = 0.5 -80: Number of degrees of freedom in T-Coupling group System is 9.00 -80: 80: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: 80: You are using a plain Coulomb cut-off, which might produce artifacts. 80: You might want to consider using PME electrostatics. @@ -299268,13 +299328,15 @@ 80: 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: +80: This run will generate roughly 0 Mb of data +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: +80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: 80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 @@ -299293,33 +299355,39 @@ 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process -80: Using 1 OpenMP thread -80: 80: This is simulation 3 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process 80: Using 1 OpenMP thread 80: -80: Using 1 OpenMP thread -80: -80: Using 1 OpenMP thread -80: 80: 80: NOTE: The number of threads is not equal to the number of (logical) cpus 80: and the -pin option is set to auto: will not pin threads to cpus. 80: This can lead to significant performance degradation. 80: Consider using -pin on (and -pinoffset in case you run multiple jobs). +80: starting mdrun 'spc2' +80: 2 steps, 0.0 ps. +80: Using 1 OpenMP thread +80: 80: 80: NOTE: The number of threads is not equal to the number of (logical) cpus 80: and the -pin option is set to auto: will not pin threads to cpus. 80: This can lead to significant performance degradation. 80: Consider using -pin on (and -pinoffset in case you run multiple jobs). +80: starting mdrun 'spc2' +80: 2 steps, 0.0 ps. +80: Using 1 OpenMP thread +80: 80: 80: NOTE: The number of threads is not equal to the number of (logical) cpus 80: and the -pin option is set to auto: will not pin threads to cpus. 80: This can lead to significant performance degradation. 80: Consider using -pin on (and -pinoffset in case you run multiple jobs). +80: starting mdrun 'spc2' +80: 2 steps, 0.0 ps. +80: Using 1 OpenMP thread +80: 80: 80: NOTE: The number of threads is not equal to the number of (logical) cpus 80: and the -pin option is set to auto: will not pin threads to cpus. @@ -299327,12 +299395,6 @@ 80: Consider using -pin on (and -pinoffset in case you run multiple jobs). 80: starting mdrun 'spc2' 80: 2 steps, 0.0 ps. -80: starting mdrun 'spc2' -80: 2 steps, 0.0 ps. -80: starting mdrun 'spc2' -80: 2 steps, 0.0 ps. -80: starting mdrun 'spc2' -80: 2 steps, 0.0 ps. 80: 80: Writing final coordinates. 80: @@ -299341,7 +299403,7 @@ 80: Writing final coordinates. 80: 80: Writing final coordinates. -80: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/0 (312 ms) +80: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/0 (211 ms) 80: [ RUN ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/1 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: @@ -299355,85 +299417,117 @@ 80: and should not be used for new production simulations (in our opinion). 80: We recommend using the C-rescale barostat instead. 80: +80: Setting the LD random seed to 1605629243 +80: Generating 1-4 interactions: fudge = 0.5 80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. 80: 80: -80: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +80: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 80: The Berendsen barostat does not generate any strictly correct ensemble, 80: and should not be used for new production simulations (in our opinion). 80: We recommend using the C-rescale barostat instead. 80: 80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +80: Generated 3 of the 3 non-bonded parameter combinations +80: +80: Generated 3 of the 3 1-4 parameter combinations +80: +80: Excluding 2 bonded neighbours molecule type 'SOL' +80: +80: Setting gen_seed to 897382270 +80: +80: Velocities were taken from a Maxwell distribution at 278 K +80: Setting the LD random seed to -604110883 +80: Number of degrees of freedom in T-Coupling group System is 9.00 +80: +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +80: You are using a plain Coulomb cut-off, which might produce artifacts. +80: You might want to consider using PME electrostatics. +80: +80: +80: +80: There were 2 NOTEs +80: +80: There was 1 WARNING +80: +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. 80: 80: -80: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +80: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 80: The Berendsen barostat does not generate any strictly correct ensemble, 80: and should not be used for new production simulations (in our opinion). 80: We recommend using the C-rescale barostat instead. 80: -80: Setting the LD random seed to -289407498 -80: Setting the LD random seed to 2146402045 -80: Setting the LD random seed to 1115029479 80: -80: Generated 3 of the 3 non-bonded parameter combinations +80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: -80: Generated 3 of the 3 non-bonded parameter combinations +80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: -80: Generated 3 of the 3 1-4 parameter combinations +80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +80: +80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: +80: This run will generate roughly 0 Mb of data +80: Setting the LD random seed to -222430361 +80: +80: Generated 3 of the 3 non-bonded parameter combinations 80: 80: Generated 3 of the 3 1-4 parameter combinations 80: Generating 1-4 interactions: fudge = 0.5 -80: Generating 1-4 interactions: fudge = 0.5 -80: -80: Excluding 2 bonded neighbours molecule type 'SOL' +80: Number of degrees of freedom in T-Coupling group System is 9.00 80: -80: Excluding 2 bonded neighbours molecule type 'SOL' +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +80: You are using a plain Coulomb cut-off, which might produce artifacts. +80: You might want to consider using PME electrostatics. 80: -80: Setting gen_seed to -167777538 80: -80: Setting gen_seed to -639923857 80: +80: There were 2 NOTEs 80: -80: Velocities were taken from a Maxwell distribution at 298 K -80: Velocities were taken from a Maxwell distribution at 268 K -80: Number of degrees of freedom in T-Coupling group System is 9.00 -80: Number of degrees of freedom in T-Coupling group System is 9.00 +80: There was 1 WARNING 80: -80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +80: Excluding 2 bonded neighbours molecule type 'SOL' 80: -80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +80: Setting gen_seed to -101294851 80: -80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +80: Velocities were taken from a Maxwell distribution at 298 K 80: +80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: 80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: 80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup -80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm -80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data 80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: -80: You are using a plain Coulomb cut-off, which might produce artifacts. -80: You might want to consider using PME electrostatics. +80: Generated 3 of the 3 non-bonded parameter combinations +80: Generating 1-4 interactions: fudge = 0.5 +80: +80: Generated 3 of the 3 1-4 parameter combinations 80: +80: Excluding 2 bonded neighbours molecule type 'SOL' 80: +80: Setting gen_seed to -584335684 80: -80: There were 2 NOTEs +80: Velocities were taken from a Maxwell distribution at 268 K +80: Number of degrees of freedom in T-Coupling group System is 9.00 80: -80: There was 1 WARNING +80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +80: +80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +80: +80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +80: +80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 80: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -299441,6 +299535,8 @@ 80: 80: 80: +80: This run will generate roughly 0 Mb of data +80: 80: There were 2 NOTEs 80: 80: There was 1 WARNING @@ -299456,36 +299552,11 @@ 80: and should not be used for new production simulations (in our opinion). 80: We recommend using the C-rescale barostat instead. 80: +80: Setting the LD random seed to -16777397 80: Generating 1-4 interactions: fudge = 0.5 -80: Setting the LD random seed to -142877699 -80: -80: Generated 3 of the 3 non-bonded parameter combinations -80: -80: Generated 3 of the 3 1-4 parameter combinations -80: -80: This run will generate roughly 0 Mb of data -80: -80: Generated 3 of the 3 non-bonded parameter combinations -80: -80: Generated 3 of the 3 1-4 parameter combinations -80: Generating 1-4 interactions: fudge = 0.5 -80: -80: Excluding 2 bonded neighbours molecule type 'SOL' -80: -80: Setting gen_seed to 1072672375 -80: -80: Velocities were taken from a Maxwell distribution at 278 K 80: Number of degrees of freedom in T-Coupling group System is 9.00 80: -80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -80: -80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm -80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm -80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup -80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 80: You are using a plain Coulomb cut-off, which might produce artifacts. 80: You might want to consider using PME electrostatics. 80: @@ -299495,14 +299566,15 @@ 80: 80: There was 1 WARNING 80: -80: This run will generate roughly 0 Mb of data +80: Generated 3 of the 3 non-bonded parameter combinations +80: +80: Generated 3 of the 3 1-4 parameter combinations 80: 80: Excluding 2 bonded neighbours molecule type 'SOL' 80: -80: Setting gen_seed to -536936705 +80: Setting gen_seed to 949958647 80: 80: Velocities were taken from a Maxwell distribution at 288 K -80: Number of degrees of freedom in T-Coupling group System is 9.00 80: 80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: @@ -299512,39 +299584,33 @@ 80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: -80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: -80: You are using a plain Coulomb cut-off, which might produce artifacts. -80: You might want to consider using PME electrostatics. -80: -80: 80: This run will generate roughly 0 Mb of data -80: -80: There were 2 NOTEs -80: -80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: -80: This is simulation 2 out of 4 running as a composite GROMACS -80: multi-simulation job. Setup for this simulation: +80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: -80: Using 1 MPI process -80: Using 1 OpenMP thread +80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: 80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: +80: This is simulation 2 out of 4 running as a composite GROMACS +80: multi-simulation job. Setup for this simulation: +80: +80: Using 1 MPI process 80: This is simulation 0 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process -80: Using 1 OpenMP thread +80: This is simulation 1 out of 4 running as a composite GROMACS +80: multi-simulation job. Setup for this simulation: 80: -80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +80: Using 1 MPI process +80: Using 1 OpenMP thread 80: 80: This is simulation 3 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: @@ -299552,12 +299618,8 @@ 80: Using 1 MPI process 80: Using 1 OpenMP thread 80: -80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 -80: -80: This is simulation 1 out of 4 running as a composite GROMACS -80: multi-simulation job. Setup for this simulation: +80: Using 1 OpenMP thread 80: -80: Using 1 MPI process 80: Using 1 OpenMP thread 80: 80: @@ -299596,7 +299658,7 @@ 80: Writing final coordinates. 80: 80: Writing final coordinates. -80: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/1 (68 ms) +80: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/1 (489 ms) 80: [ RUN ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/2 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: @@ -299604,31 +299666,48 @@ 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. 80: +80: Generating 1-4 interactions: fudge = 0.5 +80: +80: Setting the LD random seed to -31195409 +80: +80: Generated 3 of the 3 non-bonded parameter combinations +80: +80: Generated 3 of the 3 1-4 parameter combinations 80: +80: Excluding 2 bonded neighbours molecule type 'SOL' 80: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: -80: Setting the LD random seed to -1009058081 80: You have set rlist larger than the interaction cut-off, but you also have 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. 80: -80: Setting the LD random seed to 1845485511 +80: Generating 1-4 interactions: fudge = 0.5 +80: Number of degrees of freedom in T-Coupling group System is 9.00 80: -80: Generated 3 of the 3 non-bonded parameter combinations +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: +80: You are using a plain Coulomb cut-off, which might produce artifacts. +80: You might want to consider using PME electrostatics. 80: -80: Generated 3 of the 3 1-4 parameter combinations -80: Generating 1-4 interactions: fudge = 0.5 80: -80: Excluding 2 bonded neighbours molecule type 'SOL' 80: -80: Generated 3 of the 3 non-bonded parameter combinations +80: There were 2 NOTEs +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +80: Number of degrees of freedom in T-Coupling group System is 9.00 +80: +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: +80: You are using a plain Coulomb cut-off, which might produce artifacts. +80: You might want to consider using PME electrostatics. 80: -80: Setting gen_seed to -60867204 80: -80: Velocities were taken from a Maxwell distribution at 278 K -80: Generating 1-4 interactions: fudge = 0.5 80: -80: Number of degrees of freedom in T-Coupling group System is 9.00 -80: Generated 3 of the 3 1-4 parameter combinations +80: There were 2 NOTEs +80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +80: +80: +80: Setting gen_seed to -134224433 +80: +80: Velocities were taken from a Maxwell distribution at 278 K 80: 80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: @@ -299638,22 +299717,18 @@ 80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: -80: You are using a plain Coulomb cut-off, which might produce artifacts. -80: You might want to consider using PME electrostatics. -80: -80: -80: 80: This run will generate roughly 0 Mb of data +80: Setting the LD random seed to -385218 80: -80: There were 2 NOTEs +80: Generated 3 of the 3 non-bonded parameter combinations +80: +80: Generated 3 of the 3 1-4 parameter combinations 80: 80: Excluding 2 bonded neighbours molecule type 'SOL' 80: -80: Setting gen_seed to -1075873341 +80: Setting gen_seed to -201458697 80: 80: Velocities were taken from a Maxwell distribution at 298 K -80: Number of degrees of freedom in T-Coupling group System is 9.00 80: 80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: @@ -299663,17 +299738,7 @@ 80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: -80: You are using a plain Coulomb cut-off, which might produce artifacts. -80: You might want to consider using PME electrostatics. -80: -80: -80: 80: This run will generate roughly 0 Mb of data -80: -80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: 80: This is simulation 0 out of 2 running as a composite GROMACS @@ -299689,9 +299754,6 @@ 80: Consider using -pin on (and -pinoffset in case you run multiple jobs). 80: starting mdrun 'spc2' 80: 2 steps, 0.0 ps. -80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 -80: 80: This is simulation 1 out of 2 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: @@ -299708,76 +299770,94 @@ 80: 80: Writing final coordinates. 80: -80: Writing final coordinates. -80: 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 0.2%. -80: The balanceable part of the MD step is 11%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.0%. +80: Average load imbalance: 3.2%. +80: The balanceable part of the MD step is 12%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.4%. 80: 80: -80: NOTE: 50 % of the run time was spent communicating energies, +80: NOTE: 49 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: +80: Writing final coordinates. +80: 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 0.5%. +80: Average load imbalance: 2.6%. 80: The balanceable part of the MD step is 11%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.1%. +80: Part of the total run time spent waiting due to load imbalance: 0.3%. 80: 80: -80: NOTE: 50 % of the run time was spent communicating energies, +80: NOTE: 33 % of the run time was spent in domain decomposition, +80: 0 % of the run time was spent in pair search, +80: you might want to increase nstlist (this has no effect on accuracy) +80: +80: NOTE: 33 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options -80: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/2 (647 ms) +80: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/2 (81 ms) 80: [ RUN ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/3 80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. 80: 80: -80: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: +80: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: 80: The Berendsen barostat does not generate any strictly correct ensemble, 80: and should not be used for new production simulations (in our opinion). 80: We recommend using the C-rescale barostat instead. 80: +80: Generating 1-4 interactions: fudge = 0.5 +80: Number of degrees of freedom in T-Coupling group System is 9.00 +80: +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: +80: You are using a plain Coulomb cut-off, which might produce artifacts. +80: You might want to consider using PME electrostatics. +80: 80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: +80: +80: There were 2 NOTEs +80: +80: There was 1 WARNING +80: +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. 80: 80: -80: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: +80: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: 80: The Berendsen barostat does not generate any strictly correct ensemble, 80: and should not be used for new production simulations (in our opinion). 80: We recommend using the C-rescale barostat instead. 80: -80: Setting the LD random seed to -1912733987 -80: Setting the LD random seed to -26051739 -80: Generating 1-4 interactions: fudge = 0.5 80: Generating 1-4 interactions: fudge = 0.5 +80: Number of degrees of freedom in T-Coupling group System is 9.00 80: -80: Generated 3 of the 3 non-bonded parameter combinations +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: +80: You are using a plain Coulomb cut-off, which might produce artifacts. +80: You might want to consider using PME electrostatics. 80: -80: Generated 3 of the 3 1-4 parameter combinations 80: -80: Excluding 2 bonded neighbours molecule type 'SOL' 80: -80: Setting gen_seed to -83935537 +80: There were 2 NOTEs 80: -80: Velocities were taken from a Maxwell distribution at 298 K +80: There was 1 WARNING +80: Setting the LD random seed to -151068949 80: 80: Generated 3 of the 3 non-bonded parameter combinations 80: 80: Generated 3 of the 3 1-4 parameter combinations 80: 80: Excluding 2 bonded neighbours molecule type 'SOL' -80: Number of degrees of freedom in T-Coupling group System is 9.00 +80: +80: Setting gen_seed to -71303186 +80: +80: Velocities were taken from a Maxwell distribution at 298 K 80: 80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: @@ -299787,22 +299867,18 @@ 80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: -80: You are using a plain Coulomb cut-off, which might produce artifacts. -80: You might want to consider using PME electrostatics. -80: -80: +80: This run will generate roughly 0 Mb of data +80: Setting the LD random seed to -138510486 80: -80: There were 2 NOTEs +80: Generated 3 of the 3 non-bonded parameter combinations 80: -80: There was 1 WARNING +80: Generated 3 of the 3 1-4 parameter combinations 80: -80: This run will generate roughly 0 Mb of data +80: Excluding 2 bonded neighbours molecule type 'SOL' 80: -80: Setting gen_seed to -134232673 +80: Setting gen_seed to -34734116 80: 80: Velocities were taken from a Maxwell distribution at 278 K -80: Number of degrees of freedom in T-Coupling group System is 9.00 80: 80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: @@ -299813,31 +299889,15 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data -80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: -80: You are using a plain Coulomb cut-off, which might produce artifacts. -80: You might want to consider using PME electrostatics. -80: -80: -80: -80: There were 2 NOTEs -80: -80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 -80: +80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: 80: This is simulation 1 out of 2 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 2 MPI processes -80: This is simulation 0 out of 2 running as a composite GROMACS -80: multi-simulation job. Setup for this simulation: -80: -80: Using 2 MPI processes 80: Using 1 OpenMP thread per MPI process 80: 80: @@ -299845,6 +299905,14 @@ 80: and the -pin option is set to auto: will not pin threads to cpus. 80: This can lead to significant performance degradation. 80: Consider using -pin on (and -pinoffset in case you run multiple jobs). +80: starting mdrun 'spc2' +80: 2 steps, 0.0 ps. +80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +80: +80: This is simulation 0 out of 2 running as a composite GROMACS +80: multi-simulation job. Setup for this simulation: +80: +80: Using 2 MPI processes 80: Using 1 OpenMP thread per MPI process 80: 80: @@ -299854,109 +299922,92 @@ 80: Consider using -pin on (and -pinoffset in case you run multiple jobs). 80: starting mdrun 'spc2' 80: 2 steps, 0.0 ps. -80: starting mdrun 'spc2' -80: 2 steps, 0.0 ps. -80: -80: Writing final coordinates. 80: 80: Writing final coordinates. 80: 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 54.1%. -80: The -80: -80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 0.0%. -80: The balanceable part of the MD step is 10%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.0%. +80: Average load imbalance: 2.4%. +80: The balanceable part of the MD step is 11%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.3%. 80: 80: -80: NOTE: 50 % of the run time was spent communicating energies, +80: NOTE: 49 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options -80: balanceable part of the MD step is 22%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 11.8%. 80: -80: NOTE: 11.8 % of the available CPU time was lost due to load imbalance -80: in the domain decomposition. -80: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) -80: You can also consider manually changing the decomposition (option -dd); -80: e.g. by using fewer domains along the box dimension in which there is -80: considerable inhomogeneity in the simulated system. +80: Writing final coordinates. +80: +80: +80: Dynamic load balancing report: +80: DLB was off during the run due to low measured imbalance. +80: Average load imbalance: 0.8%. +80: The balanceable part of the MD step is 11%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.1%. 80: -80: NOTE: 50 % of the run time was spent communicating energies, +80: +80: NOTE: 49 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options -80: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/3 (1273 ms) -80: [----------] 4 tests from WithDifferentControlVariables/ReplicaExchangeEnsembleTest (2314 ms total) +80: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/3 (55 ms) +80: [----------] 4 tests from WithDifferentControlVariables/ReplicaExchangeEnsembleTest (868 ms total) 80: 80: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest 80: [ RUN ] InNvt/ReplicaExchangeTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaEx -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. 80: -80: Setting the LD random seed to -5505153 +80: Generating 1-4 interactions: fudge = 0.5 +80: Number of degrees of freedom in T-Coupling group System is 9.00 +80: +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +80: You are using a plain Coulomb cut-off, which might produce artifacts. +80: You might want to consider using PME electrostatics. +80: +80: +80: +80: There were 2 NOTEs +80: Setting the LD random seed to -415956994 80: 80: Generated 3 of the 3 non-bonded parameter combinations -80: Generating 1-4 interactions: fudge = 0.5 80: 80: Generated 3 of the 3 1-4 parameter combinations 80: 80: Excluding 2 bonded neighbours molecule type 'SOL' -80: changeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 80: -80: Setting gen_seed to -253797643 -80: -80: Velocities were taken from a Maxwell distribution at 298 K -80: You have set rlist larger than the intNumber of degrees of freedom in T-Coupling group System is 9.00 -80: eraction cut-off, but you also have -80: verlet-buffer-tolerance > 0. Will set rlist using -80: verlet-buffer-tolerance. +80: Setting gen_seed to -271591428 80: +80: Velocities were taken from a Maxwell distribution at 268 K 80: 80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaEx -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -80: You are using a plain Coulomb cut-off, which might produce artifacts. -80: You might want to consider using PME electrostatics. -80: +80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: +80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 80: -80: There were 2 NOTEs -80: changeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -80: You have set rlist larger than the interaction cut-off, but you also have -80: verlet-buffer-tolerance > 0. Will set rlist using -80: verlet-buffer-tolerance. +80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: +80: This run will generate roughly 0 Mb of data 80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. 80: 80: Generating 1-4 interactions: fudge = 0.5 +80: Number of degrees of freedom in T-Coupling group System is 9.00 80: -80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm -80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm -80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup -80: -80: This run will generate roughly 0 Mb of data -80: Setting the LD random seed to -536906003 +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +80: You are using a plain Coulomb cut-off, which might produce artifacts. +80: You might want to consider using PME electrostatics. 80: -80: Generated 3 of the 3 non-bonded parameter combinations -80: Setting the LD random seed to 2011155443 80: -80: Generated 3 of the 3 1-4 parameter combinations 80: -80: Excluding 2 bonded neighbours molecule type 'SOL' +80: There were 2 NOTEs +80: Setting the LD random seed to -1208041986 80: 80: Generated 3 of the 3 non-bonded parameter combinations 80: @@ -299964,16 +300015,12 @@ 80: 80: Excluding 2 bonded neighbours molecule type 'SOL' 80: -80: Setting gen_seed to -743444618 +80: Setting gen_seed to -210765971 80: -80: Velocities were taken from a Maxwell distribution at 268 K +80: Velocities were taken from a Maxwell distribution at 298 K 80: 80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: -80: Setting gen_seed to -110166596 -80: -80: Velocities were taken from a Maxwell distribution at 278 K -80: 80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: 80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm @@ -299981,48 +300028,32 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data +80: changeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +80: You have set rlist larger than the interaction cut-off, but you also have +80: verlet-buffer-tolerance > 0. Will set rlist using +80: verlet-buffer-tolerance. 80: -80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -80: -80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm -80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm -80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup -80: -80: This run will generate roughly 0 Mb of data 80: Generating 1-4 interactions: fudge = 0.5 80: Number of degrees of freedom in T-Coupling group System is 9.00 80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -80: You are using a plain Coulomb cut-off, which might produce artifacts. -80: You might want to consider using PME electrostatics. -80: -80: -80: Number of degrees of freedom in T-Coupling group System is 9.00 -80: -80: There were 2 NOTEs -80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 80: You are using a plain Coulomb cut-off, which might produce artifacts. 80: You might want to consider using PME electrostatics. 80: 80: 80: 80: There were 2 NOTEs -80: Setting the LD random seed to -1116488457 +80: Setting the LD random seed to -268708267 80: 80: Generated 3 of the 3 non-bonded parameter combinations 80: 80: Generated 3 of the 3 1-4 parameter combinations -80: Generating 1-4 interactions: fudge = 0.5 80: 80: Excluding 2 bonded neighbours molecule type 'SOL' 80: -80: Setting gen_seed to 1797134311 +80: Setting gen_seed to -570558467 80: 80: Velocities were taken from a Maxwell distribution at 288 K -80: Number of degrees of freedom in T-Coupling group System is 9.00 80: 80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: @@ -300034,18 +300065,47 @@ 80: 80: This run will generate roughly 0 Mb of data 80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +80: You have set rlist larger than the interaction cut-off, but you also have +80: verlet-buffer-tolerance > 0. Will set rlist using +80: verlet-buffer-tolerance. +80: +80: Generating 1-4 interactions: fudge = 0.5 +80: Number of degrees of freedom in T-Coupling group System is 9.00 +80: Setting the LD random seed to -3213013 +80: +80: Generated 3 of the 3 non-bonded parameter combinations +80: +80: Generated 3 of the 3 1-4 parameter combinations +80: +80: Excluding 2 bonded neighbours molecule type 'SOL' +80: +80: Setting gen_seed to -1377834146 +80: +80: Velocities were taken from a Maxwell distribution at 278 K +80: +80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +80: +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 80: You are using a plain Coulomb cut-off, which might produce artifacts. 80: You might want to consider using PME electrostatics. 80: 80: 80: 80: There were 2 NOTEs -80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: +80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +80: +80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +80: +80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: +80: This run will generate roughly 0 Mb of data +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 80: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 80: 80: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 @@ -300054,8 +300114,10 @@ 80: 80: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 80: -80: This is simulation 2 out of 4 running as a composite GROMACS +80: This is simulation 1 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: +80: +80: Using 1 MPI process 80: This is simulation 0 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: @@ -300064,20 +300126,17 @@ 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process -80: This is simulation 1 out of 4 running as a composite GROMACS +80: This is simulation 2 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process -80: -80: Using 1 MPI process -80: Using 1 OpenMP thread Using 1 OpenMP thread -80: 80: Using 1 OpenMP thread 80: 80: Using 1 OpenMP thread 80: +80: Using 1 OpenMP thread 80: -80: +80: Using 1 OpenMP thread 80: 80: 80: NOTE: The number of threads is not equal to the number of (logical) cpus @@ -300089,6 +300148,7 @@ 80: and the -pin option is set to auto: will not pin threads to cpus. 80: This can lead to significant performance degradation. 80: Consider using -pin on (and -pinoffset in case you run multiple jobs). +80: 80: NOTE: The number of threads is not equal to the number of (logical) cpus 80: and the -pin option is set to auto: will not pin threads to cpus. 80: This can lead to significant performance degradation. @@ -300100,101 +300160,93 @@ 80: Consider using -pin on (and -pinoffset in case you run multiple jobs). 80: starting mdrun 'spc2' 80: 100 steps, 0.1 ps. -80: -80: Step 2: Run time exceeded 0.000 hours, will terminate the run within 400 steps 80: starting mdrun 'spc2' 80: 100 steps, 0.1 ps. -80: -80: Step 2: Run time exceeded 0.000 hours, will terminate the run within 400 steps 80: starting mdrun 'spc2' 80: 100 steps, 0.1 ps. -80: -80: Step 2: Run time exceeded 0.000 hours, will terminate the run within 400 steps 80: starting mdrun 'spc2' 80: 100 steps, 0.1 ps. 80: -80: Step 2: Run time exceeded 0.000 hours, will terminate the run within 400 steps -80: -80: Writing final coordinates. +80: Step 0: Run time exceeded 0.000 hours, will terminate the run within 400 steps 80: -80: Writing final coordinates. +80: Step 1: Run time exceeded 0.000 hours, will terminate the run within 400 steps 80: -80: Writing final coordinates. +80: Step 1: Run time exceeded 0.000 hours, will terminate the run within 400 steps 80: -80: Writing final coordinates. -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +80: Step 1: Run time exceeded 0.000 hours, will terminate the run within 400 steps +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +80: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps 80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +80: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps 80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 80: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps -80: Changing nstlist from 10 to 25, rlist from 0.738 to 0.815 +80: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +80: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps +80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: +80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: -80: This is simulation 1 out of 4 running as a composite GROMACS -80: multi-simulation job. Setup for this simulation: +80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: -80: Using 1 MPI process -80: Using 1 OpenMP thread +80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: 80: -80: NOTE: The number of threads is not equal to the number of (logical) cpus -80: and the -pin option is set to auto: will not pin threads to cpus. -80: This can lead to significant performance degradation. -80: Consider using -pin on (and -pinoffset in case you run multiple jobs). -80: starting mdrun 'spc2' -80: 102 steps, 0.1 ps (continuing from step 100, 0.1 ps). -80: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps -80: Changing nstlist from 10 to 25, rlist from 0.737 to 0.812 +80: This is simulation 2 out of 4 running as a composite GROMACS +80: multi-simulation job. Setup for this simulation: 80: +80: Using 1 MPI process 80: -80: This is simulation 3 out of 4 running as a composite GROMACS +80: This is simulation 0 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process -80: Using 1 OpenMP thread 80: +80: This is simulation 1 out of 4 running as a composite GROMACS +80: multi-simulation job. Setup for this simulation: 80: -80: NOTE: The number of threads is not equal to the number of (logical) cpus -80: and the -pin option is set to auto: will not pin threads to cpus. -80: This can lead to significant performance degradation. -80: Consider using -pin on (and -pinoffset in case you run multiple jobs). -80: starting mdrun 'spc2' -80: 102 steps, 0.1 ps (continuing from step 100, 0.1 ps). -80: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps -80: Changing nstlist from 10 to 25, rlist from 0.737 to 0.812 +80: Using 1 MPI process +80: Using 1 OpenMP thread 80: 80: -80: This is simulation 0 out of 4 running as a composite GROMACS +80: This is simulation 3 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process 80: Using 1 OpenMP thread 80: +80: Using 1 OpenMP thread +80: +80: Using 1 OpenMP thread +80: 80: 80: NOTE: The number of threads is not equal to the number of (logical) cpus 80: and the -pin option is set to auto: will not pin threads to cpus. 80: This can lead to significant performance degradation. 80: Consider using -pin on (and -pinoffset in case you run multiple jobs). -80: starting mdrun 'spc2' -80: 102 steps, 0.1 ps (continuing from step 100, 0.1 ps). -80: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps -80: Changing nstlist from 10 to 25, rlist from 0.737 to 0.812 -80: 80: -80: This is simulation 2 out of 4 running as a composite GROMACS -80: multi-simulation job. Setup for this simulation: -80: -80: Using 1 MPI process -80: Using 1 OpenMP thread +80: NOTE: The number of threads is not equal to the number of (logical) cpus +80: and the -pin option is set to auto: will not pin threads to cpus. +80: This can lead to significant performance degradation. +80: Consider using -pin on (and -pinoffset in case you run multiple jobs). 80: +80: NOTE: The number of threads is not equal to the number of (logical) cpus +80: and the -pin option is set to auto: will not pin threads to cpus. +80: This can lead to significant performance degradation. +80: Consider using -pin on (and -pinoffset in case you run multiple jobs). 80: 80: NOTE: The number of threads is not equal to the number of (logical) cpus 80: and the -pin option is set to auto: will not pin threads to cpus. 80: This can lead to significant performance degradation. 80: Consider using -pin on (and -pinoffset in case you run multiple jobs). 80: starting mdrun 'spc2' -80: 102 steps, 0.1 ps (continuing from step 100, 0.1 ps). +80: 3 steps, 0.0 ps (continuing from step 1, 0.0 ps). +80: starting mdrun 'spc2' +80: 3 steps, 0.0 ps (continuing from step 1, 0.0 ps). +80: starting mdrun 'spc2' +80: 3 steps, 0.0 ps (continuing from step 1, 0.0 ps). +80: starting mdrun 'spc2' +80: 3 steps, 0.0 ps (continuing from step 1, 0.0 ps). 80: 80: Writing final coordinates. 80: @@ -300203,13 +300255,13 @@ 80: Writing final coordinates. 80: 80: Writing final coordinates. -80: [ OK ] InNvt/ReplicaExchangeTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 (1525 ms) -80: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest (1540 ms total) +80: [ OK ] InNvt/ReplicaExchangeTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 (1189 ms) +80: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest (1196 ms total) 80: 80: [----------] Global test environment tear-down -80: [==========] 5 tests from 2 test suites ran. (4063 ms total) +80: [==========] 5 tests from 2 test suites ran. (2751 ms total) 80: [ PASSED ] 5 tests. -80/96 Test #80: MdrunMultiSimReplexTests ..................... Passed 4.66 sec +80/96 Test #80: MdrunMultiSimReplexTests ..................... Passed 4.09 sec test 81 Start 81: MdrunMultiSimReplexEquivalenceTests @@ -300221,25 +300273,25 @@ 81: [----------] 8 tests from LF/ReplicaExchangeTest 81: [ RUN ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_1RanksPerSim_s 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExcha +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: -81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: ngeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. @@ -300260,14 +300312,6 @@ 81: Velocities were taken from a Maxwell distribution at 268 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: 81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. @@ -300276,15 +300320,31 @@ 81: 81: There were 2 NOTEs 81: +81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: 81: This run will generate roughly 0 Mb of data 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 288 K +81: Velocities were taken from a Maxwell distribution at 298 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: You are using a plain Coulomb cut-off, which might produce artifacts. +81: You might want to consider using PME electrostatics. +81: +81: +81: +81: There were 2 NOTEs +81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm @@ -300293,26 +300353,12 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: -81: You are using a plain Coulomb cut-off, which might produce artifacts. -81: You might want to consider using PME electrostatics. -81: -81: -81: 81: This run will generate roughly 0 Mb of data 81: -81: There were 2 NOTEs -81: -81: Generated 330891 of the 330891 1-4 parameter combinations -81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Excluding 2 bonded neighbours molecule type 'SOL' -81: -81: Velocities were taken from a Maxwell distribution at 298 K -81: 81: Velocities were taken from a Maxwell distribution at 278 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: @@ -300323,15 +300369,6 @@ 81: 81: 81: There were 2 NOTEs -81: Number of degrees of freedom in T-Coupling group System is 27.00 -81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: -81: You are using a plain Coulomb cut-off, which might produce artifacts. -81: You might want to consider using PME electrostatics. -81: -81: -81: -81: There were 2 NOTEs 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: @@ -300343,6 +300380,21 @@ 81: 81: This run will generate roughly 0 Mb of data 81: +81: Generated 330891 of the 330891 1-4 parameter combinations +81: +81: Excluding 2 bonded neighbours molecule type 'SOL' +81: +81: Velocities were taken from a Maxwell distribution at 288 K +81: Number of degrees of freedom in T-Coupling group System is 27.00 +81: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: You are using a plain Coulomb cut-off, which might produce artifacts. +81: You might want to consider using PME electrostatics. +81: +81: +81: +81: There were 2 NOTEs +81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm @@ -300352,15 +300404,15 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: +81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: +81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 @@ -300371,23 +300423,29 @@ 81: Using 1 MPI process 81: This is simulation 2 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: -81: This is simulation 3 out of 4 running as a composite GROMACS -81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process 81: This is simulation 1 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process +81: Using 1 OpenMP thread +81: +81: This is simulation 3 out of 4 running as a composite GROMACS +81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process 81: Using 1 OpenMP thread 81: +81: Using 1 OpenMP thread +81: 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). +81: starting mdrun 'spc2' +81: 16 steps, 0.0 ps. 81: Using 1 OpenMP thread 81: 81: @@ -300395,33 +300453,30 @@ 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). -81: Using 1 OpenMP thread -81: +81: starting mdrun 'spc2' +81: 16 steps, 0.0 ps. 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). -81: Using 1 OpenMP thread -81: +81: starting mdrun 'spc2' +81: 16 steps, 0.0 ps. 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: starting mdrun 'spc2' -81: starting mdrun 'spc2' -81: 16 steps, 0.0 ps. -81: starting mdrun 'spc2' -81: 16 steps, 0.0 ps. -81: starting mdrun 'spc2' -81: 16 steps, 0.0 ps. 81: 16 steps, 0.0 ps. 81: 81: Writing final coordinates. 81: 81: Writing final coordinates. 81: +81: NOTE: 19 % of the run time was spent in pair search, +81: you might want to increase nstlist (this has no effect on accuracy) +81: 81: Writing final coordinates. 81: 81: Writing final coordinates. @@ -300434,16 +300489,16 @@ 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_1RanksPerSim_s (442 ms) +81: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_1RanksPerSim_s (2801 ms) 81: [ RUN ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are generating velocities so I am assuming you are equilibrating a 81: system. You are using Parrinello-Rahman pressure coupling, but this can 81: be unstable for equilibration. If your system crashes, try equilibrating @@ -300451,13 +300506,13 @@ 81: system, you can probably ignore this warning. 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are generating velocities so I am assuming you are equilibrating a 81: system. You are using Parrinello-Rahman pressure coupling, but this can 81: be unstable for equilibration. If your system crashes, try equilibrating @@ -300465,13 +300520,13 @@ 81: system, you can probably ignore this warning. 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are generating velocities so I am assuming you are equilibrating a 81: system. You are using Parrinello-Rahman pressure coupling, but this can 81: be unstable for equilibration. If your system crashes, try equilibrating @@ -300479,13 +300534,13 @@ 81: system, you can probably ignore this warning. 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are generating velocities so I am assuming you are equilibrating a 81: system. You are using Parrinello-Rahman pressure coupling, but this can 81: be unstable for equilibration. If your system crashes, try equilibrating @@ -300497,8 +300552,8 @@ 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 81: Generated 330891 of the 330891 non-bonded parameter combinations -81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 +81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 81: 81: Generated 330891 of the 330891 1-4 parameter combinations @@ -300514,6 +300569,10 @@ 81: 81: 81: +81: There were 2 NOTEs +81: +81: There was 1 WARNING +81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm @@ -300522,17 +300581,19 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: There were 2 NOTEs +81: This run will generate roughly 0 Mb of data 81: -81: There was 1 WARNING +81: Generated 330891 of the 330891 1-4 parameter combinations 81: -81: This run will generate roughly 0 Mb of data +81: Excluding 2 bonded neighbours molecule type 'SOL' +81: +81: Velocities were taken from a Maxwell distribution at 278 K 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 288 K +81: Velocities were taken from a Maxwell distribution at 298 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -300545,7 +300606,7 @@ 81: 81: This run will generate roughly 0 Mb of data 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: @@ -300554,19 +300615,17 @@ 81: There were 2 NOTEs 81: 81: There was 1 WARNING +81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: Generated 330891 of the 330891 1-4 parameter combinations -81: -81: Excluding 2 bonded neighbours molecule type 'SOL' +81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: -81: Velocities were taken from a Maxwell distribution at 278 K +81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: -81: Generated 330891 of the 330891 1-4 parameter combinations +81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 81: -81: Excluding 2 bonded neighbours molecule type 'SOL' +81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: Velocities were taken from a Maxwell distribution at 298 K -81: Number of degrees of freedom in T-Coupling group System is 27.00 +81: This run will generate roughly 0 Mb of data 81: 81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -300578,16 +300637,22 @@ 81: 81: There was 1 WARNING 81: -81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +81: Generated 330891 of the 330891 1-4 parameter combinations 81: -81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm +81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm +81: Velocities were taken from a Maxwell distribution at 288 K +81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: You are using a plain Coulomb cut-off, which might produce artifacts. +81: You might want to consider using PME electrostatics. 81: -81: This run will generate roughly 0 Mb of data -81: Number of degrees of freedom in T-Coupling group System is 27.00 +81: +81: +81: There were 2 NOTEs +81: +81: There was 1 WARNING 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: @@ -300598,21 +300663,11 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: -81: You are using a plain Coulomb cut-off, which might produce artifacts. -81: You might want to consider using PME electrostatics. -81: -81: -81: -81: There were 2 NOTEs -81: -81: There was 1 WARNING -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 @@ -300621,25 +300676,19 @@ 81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: -81: This is simulation 3 out of 4 running as a composite GROMACS +81: This is simulation 1 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process -81: Using 1 OpenMP thread -81: 81: This is simulation 0 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process -81: Using 1 OpenMP thread -81: -81: This is simulation 2 out of 4 running as a composite GROMACS +81: This is simulation 3 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process -81: Using 1 OpenMP thread -81: -81: This is simulation 1 out of 4 running as a composite GROMACS +81: This is simulation 2 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process @@ -300650,16 +300699,28 @@ 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). +81: starting mdrun 'spc2' +81: 16 steps, 0.0 ps. +81: Using 1 OpenMP thread +81: 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). +81: starting mdrun 'spc2' +81: 16 steps, 0.0 ps. +81: Using 1 OpenMP thread +81: 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). +81: starting mdrun 'spc2' +81: 16 steps, 0.0 ps. +81: Using 1 OpenMP thread +81: 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. @@ -300667,12 +300728,6 @@ 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: starting mdrun 'spc2' 81: 16 steps, 0.0 ps. -81: starting mdrun 'spc2' -81: 16 steps, 0.0 ps. -81: starting mdrun 'spc2' -81: 16 steps, 0.0 ps. -81: starting mdrun 'spc2' -81: 16 steps, 0.0 ps. 81: 81: Writing final coordinates. 81: @@ -300689,82 +300744,67 @@ 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s (387 ms) +81: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s (1958 ms) 81: [ RUN ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 -81: Generated 330891 of the 330891 non-bonded parameter combinations -81: Generated 330891 of the 330891 non-bonded parameter combinations -81: Generating 1-4 interactions: fudge = 0.5 81: Generating 1-4 interactions: fudge = 0.5 81: Generated 330891 of the 330891 non-bonded parameter combinations +81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: -81: Generated 330891 of the 330891 1-4 parameter combinations -81: -81: Excluding 2 bonded neighbours molecule type 'SOL' -81: -81: Excluding 2 bonded neighbours molecule type 'SOL' -81: -81: Velocities were taken from a Maxwell distribution at 298 K -81: -81: Velocities were taken from a Maxwell distribution at 278 K -81: -81: Generated 330891 of the 330891 1-4 parameter combinations -81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 268 K -81: Number of degrees of freedom in T-Coupling group System is 27.00 +81: Velocities were taken from a Maxwell distribution at 288 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: @@ -300780,17 +300820,18 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -81: 81: This run will generate roughly 0 Mb of data +81: Generated 330891 of the 330891 non-bonded parameter combinations +81: Generating 1-4 interactions: fudge = 0.5 81: -81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm +81: Generated 330891 of the 330891 1-4 parameter combinations 81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm +81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: Velocities were taken from a Maxwell distribution at 298 K +81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: @@ -300798,9 +300839,6 @@ 81: 81: There were 3 NOTEs 81: -81: This run will generate roughly 0 Mb of data -81: Number of degrees of freedom in T-Coupling group System is 27.00 -81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm @@ -300811,6 +300849,13 @@ 81: 81: This run will generate roughly 0 Mb of data 81: +81: Generated 330891 of the 330891 1-4 parameter combinations +81: +81: Excluding 2 bonded neighbours molecule type 'SOL' +81: +81: Velocities were taken from a Maxwell distribution at 268 K +81: Number of degrees of freedom in T-Coupling group System is 27.00 +81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. @@ -300819,20 +300864,22 @@ 81: 81: There were 3 NOTEs 81: -81: Generated 330891 of the 330891 1-4 parameter combinations +81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: -81: Excluding 2 bonded neighbours molecule type 'SOL' +81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: -81: Velocities were taken from a Maxwell distribution at 288 K -81: Number of degrees of freedom in T-Coupling group System is 27.00 +81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: -81: You are using a plain Coulomb cut-off, which might produce artifacts. -81: You might want to consider using PME electrostatics. +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data 81: +81: Generated 330891 of the 330891 1-4 parameter combinations 81: +81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: There were 3 NOTEs +81: Velocities were taken from a Maxwell distribution at 278 K +81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: @@ -300843,11 +300890,19 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: You are using a plain Coulomb cut-off, which might produce artifacts. +81: You might want to consider using PME electrostatics. +81: +81: +81: +81: There were 3 NOTEs +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 @@ -300856,28 +300911,28 @@ 81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: -81: This is simulation 2 out of 4 running as a composite GROMACS +81: This is simulation 0 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process -81: Using 1 OpenMP thread -81: -81: This is simulation 0 out of 4 running as a composite GROMACS +81: This is simulation 2 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process -81: Using 1 OpenMP thread +81: This is simulation 1 out of 4 running as a composite GROMACS +81: multi-simulation job. Setup for this simulation: 81: +81: Using 1 MPI process 81: This is simulation 3 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process 81: Using 1 OpenMP thread 81: -81: This is simulation 1 out of 4 running as a composite GROMACS -81: multi-simulation job. Setup for this simulation: +81: Using 1 OpenMP thread +81: +81: Using 1 OpenMP thread 81: -81: Using 1 MPI process 81: Using 1 OpenMP thread 81: 81: @@ -300924,40 +300979,38 @@ 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s (259 ms) +81: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s (2838 ms) 81: [ RUN ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: 81: -81: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are generating velocities so I am assuming you are equilibrating a 81: system. You are using Parrinello-Rahman pressure coupling, but this can 81: be unstable for equilibration. If your system crashes, try equilibrating 81: first with Berendsen pressure coupling. If you are not equilibrating the -81: system, you can probably ignore this warning. -81: -81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: sys +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: 81: -81: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are generating velocities so I am assuming you are equilibrating a 81: system. You are using Parrinello-Rahman pressure coupling, but this can 81: be unstable for equilibration. If your system crashes, try equilibrating @@ -300983,6 +301036,8 @@ 81: first with Berendsen pressure coupling. If you are not equilibrating the 81: system, you can probably ignore this warning. 81: +81: tem, you can probably ignore this warning. +81: 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have @@ -301016,18 +301071,6 @@ 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: 81: Velocities were taken from a Maxwell distribution at 298 K -81: -81: Generated 330891 of the 330891 1-4 parameter combinations -81: -81: Excluding 2 bonded neighbours molecule type 'SOL' -81: -81: Velocities were taken from a Maxwell distribution at 268 K -81: -81: Generated 330891 of the 330891 1-4 parameter combinations -81: -81: Excluding 2 bonded neighbours molecule type 'SOL' -81: -81: Velocities were taken from a Maxwell distribution at 278 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: @@ -301049,8 +301092,24 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: +81: Generated 330891 of the 330891 1-4 parameter combinations +81: +81: Excluding 2 bonded neighbours molecule type 'SOL' +81: +81: Velocities were taken from a Maxwell distribution at 278 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: You are using a plain Coulomb cut-off, which might produce artifacts. +81: You might want to consider using PME electrostatics. +81: +81: +81: +81: There were 3 NOTEs +81: +81: There was 1 WARNING +81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm @@ -301061,7 +301120,14 @@ 81: 81: This run will generate roughly 0 Mb of data 81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: Generated 330891 of the 330891 1-4 parameter combinations +81: +81: Excluding 2 bonded neighbours molecule type 'SOL' +81: +81: Velocities were taken from a Maxwell distribution at 288 K +81: Number of degrees of freedom in T-Coupling group System is 27.00 +81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: @@ -301071,13 +301137,6 @@ 81: 81: There was 1 WARNING 81: -81: Generated 330891 of the 330891 1-4 parameter combinations -81: -81: Excluding 2 bonded neighbours molecule type 'SOL' -81: -81: Velocities were taken from a Maxwell distribution at 288 K -81: Number of degrees of freedom in T-Coupling group System is 27.00 -81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm @@ -301088,18 +301147,14 @@ 81: 81: This run will generate roughly 0 Mb of data 81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: -81: You are using a plain Coulomb cut-off, which might produce artifacts. -81: You might want to consider using PME electrostatics. -81: -81: +81: Generated 330891 of the 330891 1-4 parameter combinations 81: -81: There were 3 NOTEs +81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: There was 1 WARNING +81: Velocities were taken from a Maxwell distribution at 268 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: @@ -301118,11 +301173,11 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 @@ -301135,24 +301190,24 @@ 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process -81: Using 1 OpenMP thread +81: This is simulation 2 out of 4 running as a composite GROMACS +81: multi-simulation job. Setup for this simulation: 81: +81: Using 1 MPI process 81: This is simulation 1 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process -81: Using 1 OpenMP thread -81: 81: This is simulation 3 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process 81: Using 1 OpenMP thread 81: -81: This is simulation 2 out of 4 running as a composite GROMACS -81: multi-simulation job. Setup for this simulation: +81: Using 1 OpenMP thread +81: +81: Using 1 OpenMP thread 81: -81: Using 1 MPI process 81: Using 1 OpenMP thread 81: 81: @@ -301199,7 +301254,7 @@ 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s (262 ms) +81: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s (2640 ms) 81: [ RUN ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_2RanksPerSim_s 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: @@ -301214,20 +301269,18 @@ 81: verlet-buffer-tolerance. 81: 81: Generated 330891 of the 330891 non-bonded parameter combinations -81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 +81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 278 K +81: Velocities were taken from a Maxwell distribution at 298 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: @@ -301235,6 +301288,8 @@ 81: 81: There were 2 NOTEs 81: +81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm @@ -301247,10 +301302,10 @@ 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 298 K +81: Velocities were taken from a Maxwell distribution at 278 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: @@ -301267,23 +301322,23 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: -81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 -81: -81: This is simulation 1 out of 2 running as a composite GROMACS -81: multi-simulation job. Setup for this simulation: -81: -81: Using 2 MPI processes 81: This is simulation 0 out of 2 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 2 MPI processes 81: Using 1 OpenMP thread per MPI process 81: +81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 +81: +81: This is simulation 1 out of 2 running as a composite GROMACS +81: multi-simulation job. Setup for this simulation: +81: +81: Using 2 MPI processes 81: Using 1 OpenMP thread per MPI process 81: 81: @@ -301303,31 +301358,36 @@ 81: 81: Writing final coordinates. 81: +81: Writing final coordinates. +81: 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 0.4%. -81: The balanceable part of the MD step is 36%, load imbalance is computed from this. +81: Average load imbalance: 0.5%. +81: The balanceable part of the MD step is 32%, load imbalance is computed from this. 81: Part of the total run time spent waiting due to load imbalance: 0.2%. 81: 81: -81: Writing final coordinates. +81: NOTE: 6 % of the run time was spent communicating energies, +81: you might want to increase some nst* mdp options 81: 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 3.4%. -81: The balanceable part of the MD step is 47%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 1.6%. +81: Average load imbalance: 1.6%. +81: The balanceable part of the MD step is 36%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.6%. 81: +81: +81: NOTE: 28 % of the run time was spent communicating energies, +81: you might want to increase some nst* mdp options 81: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_2RanksPerSim_s (275 ms) +81: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_2RanksPerSim_s (1890 ms) 81: [ RUN ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExcha 81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using @@ -301341,7 +301401,8 @@ 81: first with Berendsen pressure coupling. If you are not equilibrating the 81: system, you can probably ignore this warning. 81: -81: ngeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +81: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. @@ -301355,33 +301416,17 @@ 81: system, you can probably ignore this warning. 81: 81: Generated 330891 of the 330891 non-bonded parameter combinations -81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 +81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 298 K -81: -81: Generated 330891 of the 330891 1-4 parameter combinations -81: -81: Excluding 2 bonded neighbours molecule type 'SOL' -81: 81: Velocities were taken from a Maxwell distribution at 278 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: -81: You are using a plain Coulomb cut-off, which might produce artifacts. -81: You might want to consider using PME electrostatics. -81: -81: -81: -81: There were 2 NOTEs -81: -81: There was 1 WARNING -81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm @@ -301391,17 +301436,25 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +81: You are using a plain Coulomb cut-off, which might produce artifacts. +81: You might want to consider using PME electrostatics. 81: -81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: There were 2 NOTEs 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +81: There was 1 WARNING +81: +81: Generated 330891 of the 330891 1-4 parameter combinations +81: +81: Excluding 2 bonded neighbours molecule type 'SOL' +81: +81: Velocities were taken from a Maxwell distribution at 298 K +81: Number of degrees of freedom in T-Coupling group System is 27.00 +81: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: @@ -301411,26 +301464,34 @@ 81: 81: There was 1 WARNING 81: +81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 -81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: This is simulation 0 out of 2 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 2 MPI processes +81: Using 1 OpenMP thread per MPI process +81: +81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 +81: 81: This is simulation 1 out of 2 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 2 MPI processes 81: Using 1 OpenMP thread per MPI process 81: -81: Using 1 OpenMP thread per MPI process -81: 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. @@ -301448,28 +301509,32 @@ 81: 81: Writing final coordinates. 81: -81: Writing final coordinates. -81: 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 0.7%. -81: The balanceable part of the MD step is 44%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.3%. +81: Average load imbalance: 1.9%. +81: The balanceable part of the MD step is 1%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.0%. 81: 81: +81: Writing final coordinates. +81: 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 1.9%. -81: The balanceable part of the MD step is 44%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.9%. +81: Average load imbalance: 1.2%. +81: The balanceable part of the MD step is 1%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.0%. +81: 81: +81: NOTE: 53 % of the run time was spent in domain decomposition, +81: 0 % of the run time was spent in pair search, +81: you might want to increase nstlist (this has no effect on accuracy) 81: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s (257 ms) +81: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s (2186 ms) 81: [ RUN ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: @@ -301503,15 +301568,17 @@ 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: 81: Velocities were taken from a Maxwell distribution at 298 K +81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: Generated 330891 of the 330891 1-4 parameter combinations +81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: -81: Excluding 2 bonded neighbours molecule type 'SOL' +81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: -81: Velocities were taken from a Maxwell distribution at 278 K -81: Number of degrees of freedom in T-Coupling group System is 27.00 +81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 81: -81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -301521,23 +301588,13 @@ 81: 81: There were 3 NOTEs 81: -81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm +81: Generated 330891 of the 330891 1-4 parameter combinations 81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: This run will generate roughly 0 Mb of data +81: Velocities were taken from a Maxwell distribution at 278 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. @@ -301546,19 +301603,27 @@ 81: 81: There were 3 NOTEs 81: +81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: -81: This is simulation 1 out of 2 running as a composite GROMACS +81: This is simulation 0 out of 2 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 2 MPI processes -81: This is simulation 0 out of 2 running as a composite GROMACS +81: This is simulation 1 out of 2 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 2 MPI processes @@ -301588,23 +301653,29 @@ 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 0.5%. -81: The balanceable part of the MD step is 45%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.2%. +81: Average load imbalance: 3.4%. +81: The balanceable part of the MD step is 37%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 1.3%. +81: 81: +81: NOTE: 19 % of the run time was spent communicating energies, +81: you might want to increase some nst* mdp options +81: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 0.4%. -81: The balanceable part of the MD step is 45%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.2%. +81: Average load imbalance: 0.6%. +81: The balanceable part of the MD step is 2%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.0%. 81: -81: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +81: +81: NOTE: 13 % of the run time was spent communicating energies, +81: you might want to increase some nst* mdp options 81: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s (251 ms) +81: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s (2381 ms) 81: [ RUN ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: @@ -301653,14 +301724,18 @@ 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 298 K +81: Velocities were taken from a Maxwell distribution at 278 K +81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: Generated 330891 of the 330891 1-4 parameter combinations +81: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +81: You are using a plain Coulomb cut-off, which might produce artifacts. +81: You might want to consider using PME electrostatics. 81: -81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 278 K -81: Number of degrees of freedom in T-Coupling group System is 27.00 +81: +81: There were 3 NOTEs +81: +81: There was 1 WARNING 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: @@ -301672,6 +301747,13 @@ 81: 81: This run will generate roughly 0 Mb of data 81: +81: Generated 330891 of the 330891 1-4 parameter combinations +81: +81: Excluding 2 bonded neighbours molecule type 'SOL' +81: +81: Velocities were taken from a Maxwell distribution at 298 K +81: Number of degrees of freedom in T-Coupling group System is 27.00 +81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. @@ -301681,7 +301763,6 @@ 81: There were 3 NOTEs 81: 81: There was 1 WARNING -81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: @@ -301692,28 +301773,18 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: -81: You are using a plain Coulomb cut-off, which might produce artifacts. -81: You might want to consider using PME electrostatics. -81: -81: -81: -81: There were 3 NOTEs -81: -81: There was 1 WARNING -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: -81: This is simulation 0 out of 2 running as a composite GROMACS +81: This is simulation 1 out of 2 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 2 MPI processes -81: This is simulation 1 out of 2 running as a composite GROMACS +81: This is simulation 0 out of 2 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 2 MPI processes @@ -301726,6 +301797,8 @@ 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). +81: starting mdrun 'spc2' +81: 16 steps, 0.0 ps. 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. @@ -301733,8 +301806,6 @@ 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: starting mdrun 'spc2' 81: 16 steps, 0.0 ps. -81: starting mdrun 'spc2' -81: 16 steps, 0.0 ps. 81: 81: Writing final coordinates. 81: @@ -301743,47 +301814,50 @@ 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 1.4%. +81: Average load imbalance: 2.9%. 81: The balanceable part of the MD step is 44%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.6%. +81: Part of the total run time spent waiting due to load imbalance: 1.3%. 81: 81: 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 0.2%. -81: The balanceable part of the MD step is 44%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.1%. +81: Average load imbalance: 1.2%. +81: The balanceable part of the MD step is 47%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.6%. 81: +81: +81: NOTE: 10 % of the run time was spent communicating energies, +81: you might want to increase some nst* mdp options 81: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s (244 ms) -81: [----------] 8 tests from LF/ReplicaExchangeTest (2385 ms total) +81: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s (1941 ms) +81: [----------] 8 tests from LF/ReplicaExchangeTest (18827 ms total) 81: 81: [----------] 2 tests from VV/ReplicaExchangeTest 81: [ RUN ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. @@ -301801,13 +301875,7 @@ 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 268 K -81: -81: Generated 330891 of the 330891 1-4 parameter combinations -81: -81: Excluding 2 bonded neighbours molecule type 'SOL' -81: -81: Velocities were taken from a Maxwell distribution at 298 K +81: Velocities were taken from a Maxwell distribution at 288 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -301820,15 +301888,29 @@ 81: 81: This run will generate roughly 0 Mb of data 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: 81: There were 2 NOTEs +81: +81: Generated 330891 of the 330891 1-4 parameter combinations +81: +81: Excluding 2 bonded neighbours molecule type 'SOL' +81: +81: Velocities were taken from a Maxwell distribution at 268 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +81: You are using a plain Coulomb cut-off, which might produce artifacts. +81: You might want to consider using PME electrostatics. +81: +81: +81: +81: There were 2 NOTEs +81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm @@ -301837,15 +301919,13 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: -81: You are using a plain Coulomb cut-off, which might produce artifacts. -81: You might want to consider using PME electrostatics. -81: +81: This run will generate roughly 0 Mb of data 81: +81: Generated 330891 of the 330891 1-4 parameter combinations 81: -81: There were 2 NOTEs +81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: This run will generate roughly 0 Mb of data +81: Velocities were taken from a Maxwell distribution at 298 K 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: @@ -301854,6 +301934,14 @@ 81: Velocities were taken from a Maxwell distribution at 278 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +81: You are using a plain Coulomb cut-off, which might produce artifacts. +81: You might want to consider using PME electrostatics. +81: +81: +81: +81: There were 2 NOTEs +81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm @@ -301863,6 +301951,7 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -301872,13 +301961,6 @@ 81: 81: There were 2 NOTEs 81: -81: Generated 330891 of the 330891 1-4 parameter combinations -81: -81: Excluding 2 bonded neighbours molecule type 'SOL' -81: -81: Velocities were taken from a Maxwell distribution at 288 K -81: Number of degrees of freedom in T-Coupling group System is 27.00 -81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm @@ -301887,47 +301969,39 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: -81: You are using a plain Coulomb cut-off, which might produce artifacts. -81: You might want to consider using PME electrostatics. -81: -81: -81: -81: There were 2 NOTEs -81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: -81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 +81: This is simulation 0 out of 4 running as a composite GROMACS +81: multi-simulation job. Setup for this simulation: 81: -81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 +81: Using 1 MPI process +81: Using 1 OpenMP thread 81: +81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: -81: This is simulation 1 out of 4 running as a composite GROMACS +81: This is simulation 2 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process 81: Using 1 OpenMP thread 81: +81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 +81: 81: This is simulation 3 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process 81: Using 1 OpenMP thread 81: -81: This is simulation 0 out of 4 running as a composite GROMACS -81: multi-simulation job. Setup for this simulation: -81: -81: Using 1 MPI process -81: Using 1 OpenMP thread +81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: -81: This is simulation 2 out of 4 running as a composite GROMACS +81: This is simulation 1 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process @@ -301977,7 +302051,7 @@ 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: [ OK ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s (280 ms) +81: [ OK ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s (2844 ms) 81: [ RUN ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: @@ -301998,23 +302072,19 @@ 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: -81: Generated 330891 of the 330891 1-4 parameter combinations -81: -81: Excluding 2 bonded neighbours molecule type 'SOL' -81: -81: Velocities were taken from a Maxwell distribution at 298 K -81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: 81: Velocities were taken from a Maxwell distribution at 278 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: +81: There were 2 NOTEs +81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm @@ -302025,9 +302095,21 @@ 81: 81: This run will generate roughly 0 Mb of data 81: -81: There were 2 NOTEs +81: Generated 330891 of the 330891 1-4 parameter combinations +81: +81: Excluding 2 bonded neighbours molecule type 'SOL' +81: +81: Velocities were taken from a Maxwell distribution at 298 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: +81: You are using a plain Coulomb cut-off, which might produce artifacts. +81: You might want to consider using PME electrostatics. +81: +81: +81: +81: There were 2 NOTEs +81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm @@ -302036,18 +302118,10 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: -81: You are using a plain Coulomb cut-off, which might produce artifacts. -81: You might want to consider using PME electrostatics. -81: -81: 81: This run will generate roughly 0 Mb of data -81: -81: There were 2 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 @@ -302056,59 +302130,70 @@ 81: multi-simulation job. Setup for this simulation: 81: 81: Using 2 MPI processes +81: Using 1 OpenMP thread per MPI process +81: +81: +81: NOTE: The number of threads is not equal to the number of (logical) cpus +81: and the -pin option is set to auto: will not pin threads to cpus. +81: This can lead to significant performance degradation. +81: Consider using -pin on (and -pinoffset in case you run multiple jobs). +81: starting mdrun 'spc2' +81: 16 steps, 0.0 ps. 81: This is simulation 1 out of 2 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 2 MPI processes -81: Using 1 OpenMP thread per MPI processUsing 1 OpenMP thread per MPI process -81: -81: +81: Using 1 OpenMP thread per MPI process 81: 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus -81: and the -pin option is set to auto: will not pin -81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). -81: threads to cpus. -81: This can lead to significant performance degradation. -81: Consider using -pin on (and -pinoffset in case you run multiple jobs). -81: starting mdrun 'spc2' -81: 16 steps, 0.0 ps. 81: starting mdrun 'spc2' 81: 16 steps, 0.0 ps. 81: 81: Writing final coordinates. 81: -81: Writing final coordinates. -81: 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 1.3%. -81: The balanceable part of the MD step is 33%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.4%. +81: Average load imbalance: 2.2%. +81: The balanceable part of the MD step is 35%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.8%. +81: 81: +81: NOTE: 60 % of the run time was spent in domain decomposition, +81: 0 % of the run time was spent in pair search, +81: you might want to increase nstlist (this has no effect on accuracy) +81: +81: Writing final coordinates. 81: 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 2.6%. -81: The balanceable part of the MD step is 32%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.8%. +81: Average load imbalance: 1.1%. +81: The balanceable part of the MD step is 38%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.4%. +81: 81: +81: NOTE: 19 % of the run time was spent in domain decomposition, +81: 0 % of the run time was spent in pair search, +81: you might want to increase nstlist (this has no effect on accuracy) +81: +81: NOTE: 6 % of the run time was spent communicating energies, +81: you might want to increase some nst* mdp options 81: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: [ OK ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s (243 ms) -81: [----------] 2 tests from VV/ReplicaExchangeTest (525 ms total) +81: [ OK ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s (2116 ms) +81: [----------] 2 tests from VV/ReplicaExchangeTest (5040 ms total) 81: 81: [----------] Global test environment tear-down -81: [==========] 10 tests from 2 test suites ran. (3046 ms total) +81: [==========] 10 tests from 2 test suites ran. (24463 ms total) 81: [ PASSED ] 10 tests. -81/96 Test #81: MdrunMultiSimReplexEquivalenceTests .......... Passed 3.48 sec +81/96 Test #81: MdrunMultiSimReplexEquivalenceTests .......... Passed 25.57 sec test 82 Start 82: MdrunMpi1RankPmeTests @@ -302118,7 +302203,7 @@ 82: [==========] Running 19 tests from 1 test suite. 82: [----------] Global test environment set-up. 82: [----------] 19 tests from ReproducesEnergies/PmeTest -82: Setting the LD random seed to -269489815 +82: Setting the LD random seed to 2113919870 82: 82: Generated 8 of the 10 non-bonded parameter combinations 82: @@ -302127,18 +302212,11 @@ 82: Excluding 2 bonded neighbours molecule type 'SOL' 82: 82: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc-and-methanol.gro' -82: Number of degrees of freedom in T-Coupling group rest is 12.00 -82: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 82: 82: The largest distance between excluded atoms is 0.190 nm between atom 1 and 3 82: 82: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 1046.79 K 82: -82: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: -82: NVE simulation: will use the initial temperature of 1046.791 K for -82: determining the Verlet buffer size -82: -82: 82: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 82: 82: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm @@ -302150,6 +302228,13 @@ 82: Estimate for the relative computational load of the PME mesh part: 1.00 82: 82: This run will generate roughly 0 Mb of data +82: Number of degrees of freedom in T-Coupling group rest is 12.00 +82: The integrator does not provide a ensemble temperature, there is no system ensemble temperature +82: +82: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: +82: NVE simulation: will use the initial temperature of 1046.791 K for +82: determining the Verlet buffer size +82: 82: 82: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 82: The optimal PME mesh load for parallel simulations is below 0.5 @@ -302164,7 +302249,29 @@ 82: For a correct single-point energy evaluation with nsteps = 0, use 82: continuation = yes to avoid constraining the input coordinates. 82: -82: Setting the LD random seed to -625029234 +82: Number of degrees of freedom in T-Coupling group rest is 13.00 +82: The integrator does not provide a ensemble temperature, there is no system ensemble temperature +82: +82: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: +82: NVE simulation: will use the initial temperature of 966.268 K for +82: determining the Verlet buffer size +82: +82: +82: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: +82: The optimal PME mesh load for parallel simulations is below 0.5 +82: and for highly parallel simulations between 0.25 and 0.33, +82: for higher performance, increase the cut-off and the PME grid spacing. +82: +82: +82: +82: There were 3 NOTEs +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +82: Can not increase nstlist because an NVE ensemble is used +82: Using 1 MPI process +82: Using 2 OpenMP threads +82: +82: Setting the LD random seed to -72355649 82: 82: Generated 8 of the 10 non-bonded parameter combinations 82: @@ -302179,13 +302286,6 @@ 82: The largest distance between excluded atoms is 0.190 nm between atom 1 and 3 82: 82: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 966.268 K -82: Number of degrees of freedom in T-Coupling group rest is 13.00 -82: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -82: -82: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: -82: NVE simulation: will use the initial temperature of 966.268 K for -82: determining the Verlet buffer size -82: 82: 82: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 82: @@ -302198,22 +302298,7 @@ 82: Estimate for the relative computational load of the PME mesh part: 1.00 82: 82: This run will generate roughly 0 Mb of data -82: -82: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: -82: The optimal PME mesh load for parallel simulations is below 0.5 -82: and for highly parallel simulations between 0.25 and 0.33, -82: for higher performance, increase the cut-off and the PME grid spacing. -82: -82: -82: -82: There were 3 NOTEs 82: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -82: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -82: Can not increase nstlist because an NVE ensemble is used -82: Using 1 MPI process -82: Using 2 OpenMP threads -82: 82: 82: NOTE: The number of threads is not equal to the number of (logical) cpus 82: and the -pin option is set to auto: will not pin threads to cpus. @@ -302225,18 +302310,18 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.028 0.014 198.0 +82: Time: 0.417 0.209 199.9 82: (ns/day) (hour/ns) -82: Performance: 127.934 0.188 +82: Performance: 8.698 2.759 82: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_cpu.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (153 ms) -82: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 1 MPI process 82: Using 2 OpenMP threads 82: +82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (1050 ms) +82: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto 82: 82: NOTE: The number of threads is not equal to the number of (logical) cpus 82: and the -pin option is set to auto: will not pin threads to cpus. @@ -302248,11 +302333,17 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.021 0.011 198.5 +82: Time: 0.147 0.074 199.7 82: (ns/day) (hour/ns) -82: Performance: 168.143 0.143 +82: Performance: 24.660 0.973 82: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_auto.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (16 ms) +82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_with_walls.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +82: Can not increase nstlist because an NVE ensemble is used +82: Using 1 MPI process +82: Using 2 OpenMP threads +82: +82: [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (98 ms) 82: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu 82: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 82: Test is being skipped because: @@ -302278,12 +302369,6 @@ 82: 82: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_auto (0 ms) 82: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -82: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_with_walls.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -82: Can not increase nstlist because an NVE ensemble is used -82: Using 1 MPI process -82: Using 2 OpenMP threads -82: 82: 82: NOTE: The number of threads is not equal to the number of (logical) cpus 82: and the -pin option is set to auto: will not pin threads to cpus. @@ -302293,11 +302378,11 @@ 82: 0 steps, 0.0 ps. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.003 0.002 193.3 +82: Time: 0.106 0.053 199.4 82: (ns/day) (hour/ns) -82: Performance: 56.403 0.426 +82: Performance: 1.632 14.710 82: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_0__pme_cpu.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (514 ms) +82: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (1973 ms) 82: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_cpu 82: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 82: Test is being skipped because: @@ -302378,7 +302463,7 @@ 82: 82: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu (0 ms) 82: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 1 MPI process @@ -302395,11 +302480,11 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.027 0.014 199.4 +82: Time: 0.165 0.083 199.6 82: (ns/day) (hour/ns) -82: Performance: 134.201 0.179 +82: Performance: 21.985 1.092 82: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__tunepme__npme_0__pme_cpu.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (18 ms) +82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (116 ms) 82: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 82: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 82: Test is being skipped because: @@ -302416,10 +302501,10 @@ 82: Non-GPU build of GROMACS. 82: 82: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu (0 ms) -82: [----------] 19 tests from ReproducesEnergies/PmeTest (706 ms total) +82: [----------] 19 tests from ReproducesEnergies/PmeTest (3243 ms total) 82: 82: [----------] Global test environment tear-down -82: [==========] 19 tests from 1 test suite ran. (733 ms total) +82: [==========] 19 tests from 1 test suite ran. (3482 ms total) 82: [ PASSED ] 4 tests. 82: [ SKIPPED ] 15 tests, listed below: 82: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu @@ -302437,7 +302522,7 @@ 82: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu 82: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 82: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu -82/96 Test #82: MdrunMpi1RankPmeTests ........................ Passed 1.11 sec +82/96 Test #82: MdrunMpi1RankPmeTests ........................ Passed 4.59 sec test 83 Start 83: MdrunMpi2RankPmeTests @@ -302447,7 +302532,7 @@ 83: [==========] Running 19 tests from 1 test suite. 83: [----------] Global test environment set-up. 83: [----------] 19 tests from ReproducesEnergies/PmeTest -83: Setting the LD random seed to -39913601 +83: Setting the LD random seed to -1082409419 83: 83: Generated 8 of the 10 non-bonded parameter combinations 83: @@ -302456,16 +302541,9 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: 83: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/spc-and-methanol.gro' -83: Number of degrees of freedom in T-Coupling group rest is 12.00 -83: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 83: 83: The largest distance between excluded atoms is 0.190 nm between atom 1 and 3 83: -83: -83: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: -83: NVE simulation: will use the initial temperature of 1046.791 K for -83: determining the Verlet buffer size -83: 83: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 1046.79 K 83: 83: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm @@ -302478,6 +302556,15 @@ 83: 83: Estimate for the relative computational load of the PME mesh part: 1.00 83: +83: This run will generate roughly 0 Mb of data +83: Number of degrees of freedom in T-Coupling group rest is 12.00 +83: The integrator does not provide a ensemble temperature, there is no system ensemble temperature +83: +83: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: +83: NVE simulation: will use the initial temperature of 1046.791 K for +83: determining the Verlet buffer size +83: +83: 83: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 83: The optimal PME mesh load for parallel simulations is below 0.5 83: and for highly parallel simulations between 0.25 and 0.33, @@ -302487,16 +302574,10 @@ 83: 83: There were 2 NOTEs 83: -83: This run will generate roughly 0 Mb of data -83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 83: For a correct single-point energy evaluation with nsteps = 0, use 83: continuation = yes to avoid constraining the input coordinates. 83: -83: Setting the LD random seed to -1237452157 -83: -83: Generated 8 of the 10 non-bonded parameter combinations -83: 83: Number of degrees of freedom in T-Coupling group rest is 13.00 83: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 83: @@ -302504,15 +302585,10 @@ 83: NVE simulation: will use the initial temperature of 966.268 K for 83: determining the Verlet buffer size 83: +83: Setting the LD random seed to -1082197009 83: -83: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: -83: The optimal PME mesh load for parallel simulations is below 0.5 -83: and for highly parallel simulations between 0.25 and 0.33, -83: for higher performance, increase the cut-off and the PME grid spacing. -83: -83: +83: Generated 8 of the 10 non-bonded parameter combinations 83: -83: There were 3 NOTEs 83: Excluding 2 bonded neighbours molecule type 'Methanol' 83: 83: Excluding 2 bonded neighbours molecule type 'SOL' @@ -302537,7 +302613,16 @@ 83: 83: This run will generate roughly 0 Mb of data 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: +83: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: +83: The optimal PME mesh load for parallel simulations is below 0.5 +83: and for highly parallel simulations between 0.25 and 0.33, +83: for higher performance, increase the cut-off and the PME grid spacing. +83: +83: +83: +83: There were 3 NOTEs +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 2 MPI processes @@ -302556,22 +302641,22 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 2.5%. -83: The balanceable part of the MD step is 12%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 0.3%. +83: Average load imbalance: 6.5%. +83: The balanceable part of the MD step is 4%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 0.2%. 83: 83: -83: NOTE: 44 % of the run time was spent communicating energies, +83: NOTE: 8 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.156 0.039 399.3 +83: Time: 3.145 0.797 394.7 83: (ns/day) (hour/ns) -83: Performance: 46.319 0.518 +83: Performance: 2.277 10.540 83: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_cpu.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (183 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (1613 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 2 MPI processes @@ -302589,21 +302674,29 @@ 83: 83: 83: Dynamic load balancing report: -83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 4.9%. -83: The balanceable part of the MD step is 11%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 0.6%. +83: DLB was turned on during the run due to measured imbalance. +83: Average load imbalance: 24.9%. +83: The balanceable part of the MD step is 23%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 5.7%. +83: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 83: +83: NOTE: 5.7 % of the available CPU time was lost due to load imbalance +83: in the domain decomposition. +83: You can consider manually changing the decomposition (option -dd); +83: e.g. by using fewer domains along the box dimension in which there is +83: considerable inhomogeneity in the simulated system. 83: -83: NOTE: 24 % of the run time was spent communicating energies, +83: NOTE: 11 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.039 0.010 397.5 +83: Time: 11.800 2.950 400.0 83: (ns/day) (hour/ns) -83: Performance: 186.022 0.129 +83: Performance: 0.615 39.022 83: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_auto.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (14 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_with_walls.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +83: [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (3022 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu (0 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_gpu @@ -302611,8 +302704,6 @@ 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_auto 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_auto (0 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -83: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_with_walls.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 2 MPI processes 83: Using 2 OpenMP threads per MPI process @@ -302625,19 +302716,26 @@ 83: starting mdrun 'spc-and-methanol' 83: 0 steps, 0.0 ps. 83: +83: NOTE: 19 % of the run time was spent in domain decomposition, +83: 0 % of the run time was spent in pair search, +83: you might want to increase nstlist (this has no effect on accuracy) +83: +83: NOTE: 10 % of the run time was spent communicating energies, +83: you might want to increase some nst* mdp options +83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.004 0.001 373.0 +83: Time: 1.320 0.338 390.5 83: (ns/day) (hour/ns) -83: Performance: 75.592 0.317 +83: Performance: 0.256 93.906 83: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_0__pme_cpu.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (492 ms) +83: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +83: [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (2975 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_cpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_cpu (0 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_gpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_gpu (0 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_cpu -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -83: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 2 MPI processes 83: Using 2 OpenMP threads per MPI process @@ -302653,13 +302751,13 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.432 0.108 399.5 +83: Time: 4.246 1.062 399.6 83: (ns/day) (hour/ns) -83: Performance: 16.769 1.431 +83: Performance: 1.708 14.053 83: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_1__pme_cpu.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_cpu (193 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_cpu (2099 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 2 MPI processes @@ -302676,11 +302774,11 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.042 0.011 397.4 +83: Time: 0.971 0.247 393.3 83: (ns/day) (hour/ns) -83: Performance: 171.990 0.140 +83: Performance: 7.346 3.267 83: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_1__pme_auto.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto (16 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto (296 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_cpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_cpu (0 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_gpu @@ -302688,7 +302786,7 @@ 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_auto 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_auto (0 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_cpu -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_with_walls.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 2 MPI processes @@ -302703,17 +302801,17 @@ 83: 0 steps, 0.0 ps. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.007 0.002 343.9 +83: Time: 0.482 0.146 330.3 83: (ns/day) (hour/ns) -83: Performance: 42.551 0.564 +83: Performance: 0.592 40.560 83: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_1__pme_cpu.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_cpu (390 ms) +83: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_cpu (1354 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_cpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_cpu (0 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu (0 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 2 MPI processes @@ -302732,28 +302830,28 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 5.2%. -83: The balanceable part of the MD step is 11%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 0.6%. +83: Average load imbalance: 5.0%. +83: The balanceable part of the MD step is 25%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 1.3%. 83: 83: -83: NOTE: 49 % of the run time was spent communicating energies, +83: NOTE: 11 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.837 0.209 399.9 +83: Time: 16.914 4.229 400.0 83: (ns/day) (hour/ns) -83: Performance: 8.670 2.768 +83: Performance: 0.429 55.935 83: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__tunepme__npme_0__pme_cpu.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (214 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (4596 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu (0 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu (0 ms) -83: [----------] 19 tests from ReproducesEnergies/PmeTest (1506 ms total) +83: [----------] 19 tests from ReproducesEnergies/PmeTest (15961 ms total) 83: 83: [----------] Global test environment tear-down -83: [==========] 19 tests from 1 test suite ran. (1611 ms total) +83: [==========] 19 tests from 1 test suite ran. (16245 ms total) 83: [ PASSED ] 7 tests. 83: [ SKIPPED ] 12 tests, listed below: 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu @@ -302768,7 +302866,7 @@ 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu -83/96 Test #83: MdrunMpi2RankPmeTests ........................ Passed 1.98 sec +83/96 Test #83: MdrunMpi2RankPmeTests ........................ Passed 17.29 sec test 84 Start 84: MdrunCoordinationBasicTests1Rank @@ -302789,6 +302887,14 @@ 84: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: +84: Number of degrees of freedom in T-Coupling group System is 33.00 +84: +84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +84: NVE simulation: will use the initial temperature of 68.810 K for +84: determining the Verlet buffer size +84: +84: +84: There were 3 NOTEs 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' @@ -302804,15 +302910,7 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: Number of degrees of freedom in T-Coupling group System is 33.00 -84: -84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -84: NVE simulation: will use the initial temperature of 68.810 K for -84: determining the Verlet buffer size -84: -84: -84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI process @@ -302826,9 +302924,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.013 0.013 99.4 +84: Time: 0.062 0.062 99.9 84: (ns/day) (hour/ns) -84: Performance: 114.543 0.210 +84: Performance: 23.558 1.019 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -302847,6 +302945,16 @@ 84: 84: 84: There were 3 NOTEs +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +84: Can not increase nstlist because an NVE ensemble is used +84: Using 1 MPI process +84: Using 1 OpenMP thread +84: +84: +84: NOTE: Thread affinity was not set. +84: starting mdrun 'Argon' +84: 16 steps, 0.0 ps. 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' @@ -302862,23 +302970,13 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -84: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -84: Can not increase nstlist because an NVE ensemble is used -84: Using 1 MPI process -84: Using 1 OpenMP thread -84: -84: -84: NOTE: Thread affinity was not set. -84: starting mdrun 'Argon' -84: 16 steps, 0.0 ps. 84: 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 98.9 +84: Time: 0.031 0.031 99.8 84: (ns/day) (hour/ns) -84: Performance: 238.810 0.100 +84: Performance: 46.885 0.512 84: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -302901,12 +302999,6 @@ 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -84: Number of degrees of freedom in T-Coupling group System is 33.00 -84: -84: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -84: NVE simulation: will use the initial temperature of 68.810 K for -84: determining the Verlet buffer size -84: 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: @@ -302917,6 +303009,12 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data +84: Number of degrees of freedom in T-Coupling group System is 33.00 +84: +84: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +84: NVE simulation: will use the initial temperature of 68.810 K for +84: determining the Verlet buffer size +84: 84: 84: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: COM removal frequency is set to (1). @@ -302927,7 +303025,7 @@ 84: 84: 84: There were 5 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI process @@ -302941,9 +303039,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.2 +84: Time: 0.046 0.046 99.8 84: (ns/day) (hour/ns) -84: Performance: 168.645 0.142 +84: Performance: 32.200 0.745 84: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -302988,7 +303086,7 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI process @@ -303002,9 +303100,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 98.8 +84: Time: 0.063 0.064 99.8 84: (ns/day) (hour/ns) -84: Performance: 178.921 0.134 +84: Performance: 23.118 1.038 84: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: @@ -303023,12 +303121,6 @@ 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -84: Number of degrees of freedom in T-Coupling group System is 33.00 -84: -84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -84: NVE simulation: will use the initial temperature of 68.810 K for -84: determining the Verlet buffer size -84: 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: @@ -303039,6 +303131,12 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data +84: Number of degrees of freedom in T-Coupling group System is 33.00 +84: +84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +84: NVE simulation: will use the initial temperature of 68.810 K for +84: determining the Verlet buffer size +84: 84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: COM removal frequency is set to (1). @@ -303049,7 +303147,7 @@ 84: 84: 84: There were 4 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI process @@ -303063,9 +303161,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.1 +84: Time: 0.050 0.050 99.8 84: (ns/day) (hour/ns) -84: Performance: 156.710 0.153 +84: Performance: 29.328 0.818 84: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: @@ -303084,12 +303182,6 @@ 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -84: -84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -84: -84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -84: -84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -303097,6 +303189,12 @@ 84: determining the Verlet buffer size 84: 84: +84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +84: +84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +84: +84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data @@ -303110,7 +303208,7 @@ 84: 84: 84: There were 4 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI process @@ -303124,18 +303222,18 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.012 0.013 99.3 +84: Time: 0.047 0.047 99.8 84: (ns/day) (hour/ns) -84: Performance: 117.468 0.204 +84: Performance: 31.392 0.765 84: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -84: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (109 ms) -84: [----------] 1 test from BasicPropagators/PeriodicActionsTest (109 ms total) +84: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (527 ms) +84: [----------] 1 test from BasicPropagators/PeriodicActionsTest (527 ms total) 84: 84: [----------] Global test environment tear-down -84: [==========] 1 test from 1 test suite ran. (161 ms total) +84: [==========] 1 test from 1 test suite ran. (942 ms total) 84: [ PASSED ] 1 test. -84/96 Test #84: MdrunCoordinationBasicTests1Rank ............. Passed 0.56 sec +84/96 Test #84: MdrunCoordinationBasicTests1Rank ............. Passed 2.30 sec test 85 Start 85: MdrunCoordinationBasicTests2Ranks @@ -303156,11 +303254,6 @@ 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: -85: Generated 1 of the 1 non-bonded parameter combinations -85: -85: Excluding 1 bonded neighbours molecule type 'Argon' -85: -85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -303168,6 +303261,13 @@ 85: determining the Verlet buffer size 85: 85: +85: There were 3 NOTEs +85: Generated 1 of the 1 non-bonded parameter combinations +85: +85: Excluding 1 bonded neighbours molecule type 'Argon' +85: +85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -303177,9 +303277,7 @@ 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data -85: -85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI processes @@ -303197,19 +303295,25 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.3%. -85: The balanceable part of the MD step is 53%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.7%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 36.3%. +85: The balanceable part of the MD step is 49%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 17.7%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: +85: NOTE: 17.7 % of the available CPU time was lost due to load imbalance +85: in the domain decomposition. +85: You can consider manually changing the decomposition (option -dd); +85: e.g. by using fewer domains along the box dimension in which there is +85: considerable inhomogeneity in the simulated system. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.022 0.011 198.7 +85: Time: 1.124 0.574 195.8 85: (ns/day) (hour/ns) -85: Performance: 130.955 0.183 +85: Performance: 2.559 9.378 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -303220,18 +303324,20 @@ 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: -85: Generated 1 of the 1 non-bonded parameter combinations -85: -85: Excluding 1 bonded neighbours molecule type 'Argon' -85: -85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: +85: +85: There were 3 NOTEs +85: Generated 1 of the 1 non-bonded parameter combinations +85: +85: Excluding 1 bonded neighbours molecule type 'Argon' +85: +85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -303241,9 +303347,7 @@ 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data -85: -85: There were 3 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI processes @@ -303262,21 +303366,21 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.8%. -85: The balanceable part of the MD step is 50%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.4%. -85: +85: Average load imbalance: 1.8%. +85: The balanceable part of the MD step is 49%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.9%. 85: -85: NOTE: 43 % of the run time was spent communicating energies, +85: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +85: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +85: NOTE: 70 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.006 196.8 +85: Time: 0.065 0.045 146.4 85: (ns/day) (hour/ns) +85: Performance: 32.896 0.730 85: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -85: Performance: 227.223 0.106 -85: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -303293,17 +303397,17 @@ 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: -85: Generated 1 of the 1 non-bonded parameter combinations -85: -85: Excluding 1 bonded neighbours molecule type 'Argon' -85: -85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: +85: Generated 1 of the 1 non-bonded parameter combinations +85: +85: Excluding 1 bonded neighbours molecule type 'Argon' +85: +85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: @@ -303324,7 +303428,7 @@ 85: 85: 85: There were 5 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI processes @@ -303342,24 +303446,30 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.1%. -85: The balanceable part of the MD step is 49%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.5%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 33.1%. +85: The balanceable part of the MD step is 52%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 17.3%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: +85: NOTE: 17.3 % of the available CPU time was lost due to load imbalance +85: in the domain decomposition. +85: You can consider manually changing the decomposition (option -dd); +85: e.g. by using fewer domains along the box dimension in which there is +85: considerable inhomogeneity in the simulated system. 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.026 0.013 198.9 +85: Time: 1.028 0.515 199.8 85: (ns/day) (hour/ns) -85: Performance: 111.451 0.215 -85: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +85: Performance: 2.854 8.410 85: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -85: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 4 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +85: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -303370,11 +303480,6 @@ 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: -85: Generated 1 of the 1 non-bonded parameter combinations -85: -85: Excluding 1 bonded neighbours molecule type 'Argon' -85: -85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -303382,16 +303487,6 @@ 85: determining the Verlet buffer size 85: 85: -85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -85: -85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -85: -85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -85: -85: Note that mdrun will redetermine rlist based on the actual pair-list setup -85: -85: This run will generate roughly 0 Mb of data -85: 85: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: COM removal frequency is set to (1). 85: Other settings require a global communication frequency of 100. @@ -303401,7 +303496,7 @@ 85: 85: 85: There were 4 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI processes @@ -303414,24 +303509,39 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. +85: Generated 1 of the 1 non-bonded parameter combinations +85: +85: Excluding 1 bonded neighbours molecule type 'Argon' +85: +85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +85: +85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +85: +85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +85: +85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +85: +85: Note that mdrun will redetermine rlist based on the actual pair-list setup +85: +85: This run will generate roughly 0 Mb of data 85: 85: Writing final coordinates. 85: 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.7%. -85: The balanceable part of the MD step is 49%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.8%. +85: Average load imbalance: 6.6%. +85: The balanceable part of the MD step is 5%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.4%. 85: 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 197.3 +85: Time: 0.120 0.060 199.7 85: (ns/day) (hour/ns) -85: Performance: 209.962 0.114 +85: Performance: 24.462 0.981 85: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file @@ -303447,11 +303557,6 @@ 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: -85: Generated 1 of the 1 non-bonded parameter combinations -85: -85: Excluding 1 bonded neighbours molecule type 'Argon' -85: -85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -303459,16 +303564,6 @@ 85: determining the Verlet buffer size 85: 85: -85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -85: -85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -85: -85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -85: -85: Note that mdrun will redetermine rlist based on the actual pair-list setup -85: -85: This run will generate roughly 0 Mb of data -85: 85: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: COM removal frequency is set to (1). 85: Other settings require a global communication frequency of 100. @@ -303478,7 +303573,22 @@ 85: 85: 85: There were 4 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Generated 1 of the 1 non-bonded parameter combinations +85: +85: Excluding 1 bonded neighbours molecule type 'Argon' +85: +85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +85: +85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +85: +85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +85: +85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +85: +85: Note that mdrun will redetermine rlist based on the actual pair-list setup +85: +85: This run will generate roughly 0 Mb of data +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI processes @@ -303497,18 +303607,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.1%. -85: The balanceable part of the MD step is 49%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.5%. +85: Average load imbalance: 3.3%. +85: The balanceable part of the MD step is 44%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.5%. 85: 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.008 197.9 +85: Time: 0.121 0.061 199.4 85: (ns/day) (hour/ns) -85: Performance: 188.617 0.127 +85: Performance: 24.266 0.989 85: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file @@ -303524,11 +303634,6 @@ 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: -85: Generated 1 of the 1 non-bonded parameter combinations -85: -85: Excluding 1 bonded neighbours molecule type 'Argon' -85: -85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -303536,16 +303641,6 @@ 85: determining the Verlet buffer size 85: 85: -85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -85: -85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -85: -85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -85: -85: Note that mdrun will redetermine rlist based on the actual pair-list setup -85: -85: This run will generate roughly 0 Mb of data -85: 85: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: COM removal frequency is set to (1). 85: Other settings require a global communication frequency of 100. @@ -303555,7 +303650,7 @@ 85: 85: 85: There were 4 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI processes @@ -303566,6 +303661,21 @@ 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). +85: Generated 1 of the 1 non-bonded parameter combinations +85: +85: Excluding 1 bonded neighbours molecule type 'Argon' +85: +85: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +85: +85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +85: +85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +85: +85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +85: +85: Note that mdrun will redetermine rlist based on the actual pair-list setup +85: +85: This run will generate roughly 0 Mb of data 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: @@ -303574,29 +303684,29 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 0.3%. -85: The balanceable part of the MD step is 47%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.2%. +85: Average load imbalance: 2.3%. +85: The balanceable part of the MD step is 48%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.1%. 85: 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.028 0.014 198.4 +85: Time: 0.097 0.049 199.6 85: (ns/day) (hour/ns) -85: Performance: 104.097 0.231 +85: Performance: 30.242 0.794 85: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -85: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (106 ms) -85: [----------] 1 test from BasicPropagators/PeriodicActionsTest (106 ms total) +85: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (2238 ms) +85: [----------] 1 test from BasicPropagators/PeriodicActionsTest (2244 ms total) 85: 85: [----------] Global test environment tear-down -85: [==========] 1 test from 1 test suite ran. (146 ms total) +85: [==========] 1 test from 1 test suite ran. (2503 ms total) 85: [ PASSED ] 1 test. -85/96 Test #85: MdrunCoordinationBasicTests2Ranks ............ Passed 0.57 sec +85/96 Test #85: MdrunCoordinationBasicTests2Ranks ............ Passed 3.94 sec test 86 Start 86: MdrunCoordinationCouplingTests1Rank @@ -303617,11 +303727,6 @@ 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -303629,6 +303734,15 @@ 86: determining the Verlet buffer size 86: 86: +86: There were 3 NOTEs +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -303638,10 +303752,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process 86: Using 1 OpenMP thread @@ -303654,9 +303764,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.016 0.016 99.6 +86: Time: 0.061 0.061 99.9 86: (ns/day) (hour/ns) -86: Performance: 92.317 0.260 +86: Performance: 23.923 1.003 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -303667,21 +303777,6 @@ 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -303690,7 +303785,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -303700,13 +303795,28 @@ 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.1 +86: Time: 0.042 0.042 99.8 86: (ns/day) (hour/ns) -86: Performance: 188.282 0.127 +86: Performance: 35.133 0.683 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -303719,21 +303829,6 @@ 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (4) 86: -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -303750,9 +303845,24 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: @@ -303764,9 +303874,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.010 0.011 99.4 +86: Time: 0.023 0.023 99.6 86: (ns/day) (hour/ns) -86: Performance: 139.222 0.172 +86: Performance: 63.660 0.377 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -303781,26 +303891,16 @@ 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -86: NVE simulation: will use the initial temperature of 68.810 K for -86: determining the Verlet buffer size -86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +86: NVE simulation: will use the initial temperature of 68.810 K for +86: determining the Verlet buffer size 86: -86: This run will generate roughly 0 Mb of data 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: COM removal frequency is set to (5). @@ -303811,7 +303911,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -303822,12 +303922,25 @@ 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data +86: 86: Writing final coordinates. 86: +86: NOTE: 20 % of the run time was spent in pair search, +86: you might want to increase nstlist (this has no effect on accuracy) +86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.015 0.015 99.5 +86: Time: 0.041 0.041 99.8 86: (ns/day) (hour/ns) -86: Performance: 99.783 0.241 +86: Performance: 35.792 0.671 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 86: @@ -303857,8 +303970,6 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' @@ -303874,6 +303985,8 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process 86: Using 1 OpenMP thread @@ -303886,9 +303999,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.014 0.014 99.5 +86: Time: 0.037 0.037 99.7 86: (ns/day) (hour/ns) -86: Performance: 102.301 0.235 +86: Performance: 39.242 0.612 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 86: @@ -303918,6 +304031,8 @@ 86: 86: 86: There were 4 NOTEs +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' @@ -303933,8 +304048,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process 86: Using 1 OpenMP thread @@ -303947,13 +304060,11 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.014 0.014 99.5 +86: Time: 0.026 0.026 99.7 86: (ns/day) (hour/ns) -86: Performance: 105.144 0.228 +86: Performance: 55.640 0.431 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (159 ms) -86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -303970,6 +304081,18 @@ 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +86: NVE simulation: will use the initial temperature of 68.810 K for +86: determining the Verlet buffer size +86: +86: +86: There were 3 NOTEs +86: +86: There was 1 WARNING +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (360 ms) +86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' @@ -303985,17 +304108,7 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -86: NVE simulation: will use the initial temperature of 68.810 K for -86: determining the Verlet buffer size -86: -86: -86: There were 3 NOTEs -86: -86: There was 1 WARNING -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -304009,9 +304122,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.014 0.014 99.4 +86: Time: 0.034 0.034 99.7 86: (ns/day) (hour/ns) -86: Performance: 107.440 0.223 +86: Performance: 43.400 0.553 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -304028,11 +304141,6 @@ 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -304040,6 +304148,15 @@ 86: determining the Verlet buffer size 86: 86: +86: There were 3 NOTEs +86: +86: There was 1 WARNING +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -304049,11 +304166,7 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 3 NOTEs -86: -86: There was 1 WARNING -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -304067,9 +304180,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.2 +86: Time: 0.028 0.028 99.6 86: (ns/day) (hour/ns) -86: Performance: 162.992 0.147 +86: Performance: 53.048 0.452 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -304088,11 +304201,6 @@ 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -304100,6 +304208,15 @@ 86: determining the Verlet buffer size 86: 86: +86: There were 3 NOTEs +86: +86: There was 1 WARNING +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -304109,11 +304226,7 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 3 NOTEs -86: -86: There was 1 WARNING -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -304127,9 +304240,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.010 0.010 98.5 +86: Time: 0.019 0.019 99.6 86: (ns/day) (hour/ns) -86: Performance: 142.257 0.169 +86: Performance: 76.734 0.313 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -304159,7 +304272,7 @@ 86: There were 3 NOTEs 86: 86: There was 1 WARNING -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Generated 1 of the 1 non-bonded parameter combinations 86: @@ -304188,9 +304301,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.013 0.013 99.3 +86: Time: 0.026 0.026 99.7 86: (ns/day) (hour/ns) -86: Performance: 114.774 0.209 +86: Performance: 56.869 0.422 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 86: @@ -304215,15 +304328,9 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -86: NVE simulation: will use the initial temperature of 68.810 K for -86: determining the Verlet buffer size -86: -86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -304231,11 +304338,17 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +86: NVE simulation: will use the initial temperature of 68.810 K for +86: determining the Verlet buffer size +86: 86: 86: There were 3 NOTEs 86: 86: There was 1 WARNING -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -304249,9 +304362,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.013 0.013 99.4 +86: Time: 0.013 0.013 99.3 86: (ns/day) (hour/ns) -86: Performance: 110.401 0.217 +86: Performance: 109.723 0.219 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 86: @@ -304271,11 +304384,6 @@ 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -304283,20 +304391,10 @@ 86: determining the Verlet buffer size 86: 86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: 86: There were 3 NOTEs 86: 86: There was 1 WARNING -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -304306,16 +304404,31 @@ 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.013 0.013 99.4 +86: Time: 0.011 0.011 99.3 86: (ns/day) (hour/ns) -86: Performance: 114.005 0.211 +86: Performance: 131.549 0.182 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (147 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (230 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -304327,11 +304440,6 @@ 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -304339,18 +304447,8 @@ 86: determining the Verlet buffer size 86: 86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -304360,13 +304458,28 @@ 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.015 0.015 99.4 +86: Time: 0.012 0.012 99.2 86: (ns/day) (hour/ns) -86: Performance: 96.181 0.250 +86: Performance: 124.992 0.192 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -304377,11 +304490,6 @@ 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -304389,6 +304497,21 @@ 86: determining the Verlet buffer size 86: 86: +86: There were 3 NOTEs +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +86: Can not increase nstlist because an NVE ensemble is used +86: Using 1 MPI process +86: Using 1 OpenMP thread +86: +86: +86: NOTE: Thread affinity was not set. +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -304398,25 +304521,15 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -86: Can not increase nstlist because an NVE ensemble is used -86: Using 1 MPI process -86: Using 1 OpenMP thread -86: -86: -86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.011 0.011 99.2 +86: Time: 0.009 0.009 99.1 86: (ns/day) (hour/ns) -86: Performance: 132.737 0.181 +86: Performance: 159.312 0.151 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -304434,12 +304547,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -86: NVE simulation: will use the initial temperature of 68.810 K for -86: determining the Verlet buffer size -86: 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: @@ -304450,9 +304557,15 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +86: NVE simulation: will use the initial temperature of 68.810 K for +86: determining the Verlet buffer size +86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -304466,9 +304579,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.011 0.011 99.3 +86: Time: 0.016 0.016 99.4 86: (ns/day) (hour/ns) -86: Performance: 136.747 0.176 +86: Performance: 93.826 0.256 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -304482,11 +304595,6 @@ 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -304495,16 +304603,12 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -86: Can not increase nstlist because an NVE ensemble is used -86: Using 1 MPI process -86: Using 1 OpenMP thread +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Generated 1 of the 1 non-bonded parameter combinations 86: +86: Excluding 1 bonded neighbours molecule type 'Argon' 86: -86: NOTE: Thread affinity was not set. -86: starting mdrun 'Argon' -86: 16 steps, 0.0 ps. +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: @@ -304515,13 +304619,22 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +86: Can not increase nstlist because an NVE ensemble is used +86: Using 1 MPI process +86: Using 1 OpenMP thread +86: +86: +86: NOTE: Thread affinity was not set. +86: starting mdrun 'Argon' +86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.017 0.017 99.5 +86: Time: 0.036 0.036 99.8 86: (ns/day) (hour/ns) -86: Performance: 88.011 0.273 +86: Performance: 40.714 0.589 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 86: @@ -304535,11 +304648,6 @@ 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -304547,18 +304655,8 @@ 86: determining the Verlet buffer size 86: 86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -304568,13 +304666,28 @@ 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.010 0.010 99.2 +86: Time: 0.031 0.031 99.7 86: (ns/day) (hour/ns) -86: Performance: 142.748 0.168 +86: Performance: 46.910 0.512 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 86: @@ -304588,6 +304701,14 @@ 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +86: NVE simulation: will use the initial temperature of 68.810 K for +86: determining the Verlet buffer size +86: +86: +86: There were 3 NOTEs 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' @@ -304603,15 +304724,7 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -86: NVE simulation: will use the initial temperature of 68.810 K for -86: determining the Verlet buffer size -86: -86: -86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -304625,13 +304738,11 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.014 0.014 99.3 +86: Time: 0.042 0.042 99.7 86: (ns/day) (hour/ns) -86: Performance: 104.166 0.230 +86: Performance: 34.818 0.689 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (167 ms) -86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -304642,11 +304753,6 @@ 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -304655,6 +304761,13 @@ 86: 86: 86: There were 3 NOTEs +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (227 ms) +86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: @@ -304665,7 +304778,7 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -304679,9 +304792,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.021 0.022 99.6 +86: Time: 0.038 0.038 99.7 86: (ns/day) (hour/ns) -86: Performance: 68.213 0.352 +86: Performance: 38.611 0.622 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -304692,11 +304805,6 @@ 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -304704,6 +304812,13 @@ 86: determining the Verlet buffer size 86: 86: +86: There were 3 NOTEs +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -304713,9 +304828,7 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -304729,9 +304842,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.012 99.0 +86: Time: 0.018 0.018 99.5 86: (ns/day) (hour/ns) -86: Performance: 123.625 0.194 +86: Performance: 80.679 0.297 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -304744,11 +304857,6 @@ 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (4) 86: -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -304756,18 +304864,8 @@ 86: determining the Verlet buffer size 86: 86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -304777,13 +304875,28 @@ 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.010 0.010 98.7 +86: Time: 0.022 0.022 99.4 86: (ns/day) (hour/ns) -86: Performance: 143.882 0.167 +86: Performance: 65.892 0.364 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -304802,6 +304915,16 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -304810,7 +304933,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -304818,25 +304941,15 @@ 86: 86: 86: NOTE: Thread affinity was not set. -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.015 0.015 99.3 +86: Time: 0.030 0.030 99.5 86: (ns/day) (hour/ns) -86: Performance: 100.141 0.240 +86: Performance: 49.384 0.486 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 86: @@ -304850,11 +304963,6 @@ 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -304862,6 +304970,13 @@ 86: determining the Verlet buffer size 86: 86: +86: There were 3 NOTEs +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -304871,9 +304986,7 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -304887,9 +305000,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.014 0.014 99.4 +86: Time: 0.030 0.030 99.7 86: (ns/day) (hour/ns) -86: Performance: 105.254 0.228 +86: Performance: 49.511 0.485 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 86: @@ -304903,11 +305016,6 @@ 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -304915,6 +305023,13 @@ 86: determining the Verlet buffer size 86: 86: +86: There were 3 NOTEs +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -304924,9 +305039,7 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -304940,12 +305053,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.012 99.3 +86: Time: 0.059 0.059 99.9 86: (ns/day) (hour/ns) -86: Performance: 124.529 0.193 +86: Performance: 24.977 0.961 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (163 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (332 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -304957,15 +305070,25 @@ 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: 86: There were 2 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -304977,22 +305100,12 @@ 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.011 0.011 99.2 +86: Time: 0.037 0.037 99.8 86: (ns/day) (hour/ns) -86: Performance: 134.069 0.179 +86: Performance: 39.908 0.601 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -305003,12 +305116,14 @@ 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -305019,9 +305134,7 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 2 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -305036,9 +305149,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.1 +86: Time: 0.039 0.040 99.7 86: (ns/day) (hour/ns) -86: Performance: 200.071 0.120 +86: Performance: 37.064 0.648 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -305064,9 +305177,9 @@ 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: COM removal frequency is set to (5). @@ -305077,7 +305190,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -305092,9 +305205,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.011 0.011 99.3 +86: Time: 0.025 0.025 99.7 86: (ns/day) (hour/ns) -86: Performance: 132.472 0.181 +86: Performance: 58.904 0.407 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -305108,12 +305221,24 @@ 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +86: COM removal frequency is set to (5). +86: Other settings require a global communication frequency of 2. +86: Note that this will require additional global communication steps, +86: which will reduce performance when using multiple ranks. +86: Consider setting nstcomm to a multiple of 2. +86: +86: +86: There were 3 NOTEs +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -305124,18 +305249,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -86: COM removal frequency is set to (5). -86: Other settings require a global communication frequency of 2. -86: Note that this will require additional global communication steps, -86: which will reduce performance when using multiple ranks. -86: Consider setting nstcomm to a multiple of 2. -86: -86: -86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process @@ -305149,9 +305262,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.012 99.3 +86: Time: 0.039 0.039 99.8 86: (ns/day) (hour/ns) -86: Performance: 118.981 0.202 +86: Performance: 37.534 0.639 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 86: @@ -305165,12 +305278,22 @@ 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +86: COM removal frequency is set to (5). +86: Other settings require a global communication frequency of 2. +86: Note that this will require additional global communication steps, +86: which will reduce performance when using multiple ranks. +86: Consider setting nstcomm to a multiple of 2. +86: +86: +86: There were 3 NOTEs 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -305181,17 +305304,7 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -86: COM removal frequency is set to (5). -86: Other settings require a global communication frequency of 2. -86: Note that this will require additional global communication steps, -86: which will reduce performance when using multiple ranks. -86: Consider setting nstcomm to a multiple of 2. -86: -86: -86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -305206,9 +305319,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.013 0.014 99.4 +86: Time: 0.051 0.051 99.8 86: (ns/day) (hour/ns) -86: Performance: 108.727 0.221 +86: Performance: 28.778 0.834 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 86: @@ -305229,16 +305342,6 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 2. @@ -305248,8 +305351,18 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process @@ -305263,12 +305376,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.013 0.013 99.4 +86: Time: 0.035 0.035 99.8 86: (ns/day) (hour/ns) -86: Performance: 113.950 0.211 +86: Performance: 41.404 0.580 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (149 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (409 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -305286,6 +305399,18 @@ 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs +86: +86: There was 1 WARNING +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 +86: +86: Using 1 MPI process +86: Using 1 OpenMP thread +86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' @@ -305299,21 +305424,9 @@ 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: This run will generate roughly 0 Mb of data 86: -86: There were 2 NOTEs -86: -86: There was 1 WARNING -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 -86: -86: Using 1 MPI process -86: Using 1 OpenMP thread -86: -86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. @@ -305321,9 +305434,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.014 0.014 99.5 +86: Time: 0.028 0.028 99.7 86: (ns/day) (hour/ns) -86: Performance: 101.892 0.236 +86: Performance: 52.333 0.459 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -305340,6 +305453,13 @@ 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs +86: +86: There was 1 WARNING +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' @@ -305355,13 +305475,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 2 NOTEs -86: -86: There was 1 WARNING -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process @@ -305375,9 +305488,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.011 0.011 99.3 +86: Time: 0.031 0.031 99.8 86: (ns/day) (hour/ns) -86: Performance: 135.565 0.177 +86: Performance: 47.636 0.504 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -305396,12 +305509,12 @@ 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -305416,7 +305529,7 @@ 86: There were 2 NOTEs 86: 86: There was 1 WARNING -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -305431,9 +305544,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.010 0.011 99.3 +86: Time: 0.032 0.032 99.8 86: (ns/day) (hour/ns) -86: Performance: 139.244 0.172 +86: Performance: 46.371 0.518 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -305458,6 +305571,17 @@ 86: There were 2 NOTEs 86: 86: There was 1 WARNING +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 +86: +86: Using 1 MPI process +86: Using 1 OpenMP thread +86: +86: +86: NOTE: Thread affinity was not set. +86: starting mdrun 'Argon' +86: 16 steps, 0.0 ps. 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' @@ -305473,24 +305597,13 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 -86: -86: Using 1 MPI process -86: Using 1 OpenMP thread -86: -86: -86: NOTE: Thread affinity was not set. -86: starting mdrun 'Argon' -86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.014 0.014 99.4 +86: Time: 0.040 0.040 99.6 86: (ns/day) (hour/ns) -86: Performance: 101.628 0.236 +86: Performance: 36.325 0.661 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 86: @@ -305515,7 +305628,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -305526,11 +305638,12 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs 86: 86: There was 1 WARNING -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -305545,9 +305658,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.013 0.013 96.1 +86: Time: 0.040 0.040 99.8 86: (ns/day) (hour/ns) -86: Performance: 112.203 0.214 +86: Performance: 36.788 0.652 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 86: @@ -305567,12 +305680,16 @@ 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs +86: +86: There was 1 WARNING 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -305583,11 +305700,7 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 2 NOTEs -86: -86: There was 1 WARNING -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -305602,12 +305715,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.014 0.014 99.4 +86: Time: 0.042 0.042 99.8 86: (ns/day) (hour/ns) -86: Performance: 105.344 0.228 +86: Performance: 34.717 0.691 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (172 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (359 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -305619,12 +305732,16 @@ 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -305635,10 +305752,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 2 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process @@ -305652,9 +305765,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.012 99.3 +86: Time: 0.039 0.039 99.8 86: (ns/day) (hour/ns) -86: Performance: 125.557 0.191 +86: Performance: 37.360 0.642 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -305665,12 +305778,15 @@ 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -305681,9 +305797,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 2 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -305698,9 +305811,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.011 0.011 98.6 +86: Time: 0.023 0.023 99.6 86: (ns/day) (hour/ns) -86: Performance: 132.284 0.181 +86: Performance: 64.105 0.374 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -305713,12 +305826,25 @@ 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (4) 86: +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 +86: +86: Using 1 MPI process +86: Using 1 OpenMP thread +86: +86: +86: NOTE: Thread affinity was not set. +86: starting mdrun 'Argon' +86: 16 steps, 0.0 ps. 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -305730,25 +305856,12 @@ 86: 86: This run will generate roughly 0 Mb of data 86: -86: There were 2 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 -86: -86: Using 1 MPI process -86: Using 1 OpenMP thread -86: -86: -86: NOTE: Thread affinity was not set. -86: starting mdrun 'Argon' -86: 16 steps, 0.0 ps. -86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.014 0.014 98.8 +86: Time: 0.026 0.026 99.7 86: (ns/day) (hour/ns) -86: Performance: 107.436 0.223 +86: Performance: 55.511 0.432 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -305762,12 +305875,16 @@ 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -305778,10 +305895,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 2 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process @@ -305795,9 +305908,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.020 0.020 99.6 +86: Time: 0.036 0.036 99.7 86: (ns/day) (hour/ns) -86: Performance: 71.986 0.333 +86: Performance: 41.051 0.585 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 86: @@ -305811,25 +305924,16 @@ 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 -86: -86: Using 1 MPI process -86: Using 1 OpenMP thread +86: Generated 1 of the 1 non-bonded parameter combinations 86: +86: Excluding 1 bonded neighbours molecule type 'Argon' 86: -86: NOTE: Thread affinity was not set. -86: starting mdrun 'Argon' -86: 16 steps, 0.0 ps. +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -305840,13 +305944,22 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 +86: +86: Using 1 MPI process +86: Using 1 OpenMP thread +86: +86: +86: NOTE: Thread affinity was not set. +86: starting mdrun 'Argon' +86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.013 0.014 99.4 +86: Time: 0.020 0.020 99.6 86: (ns/day) (hour/ns) -86: Performance: 108.221 0.222 +86: Performance: 74.827 0.321 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 86: @@ -305860,12 +305973,16 @@ 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -305876,10 +305993,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 2 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process @@ -305893,12 +306006,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.1 +86: Time: 0.028 0.028 99.7 86: (ns/day) (hour/ns) -86: Performance: 162.785 0.147 +86: Performance: 52.738 0.455 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (206 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (281 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -305910,14 +306023,25 @@ 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 +86: +86: Using 1 MPI process +86: Using 1 OpenMP thread +86: +86: +86: NOTE: Thread affinity was not set. +86: starting mdrun 'Argon' +86: 16 steps, 0.0 ps. 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 2 NOTEs 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -305928,24 +306052,13 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 -86: -86: Using 1 MPI process -86: Using 1 OpenMP thread -86: -86: -86: NOTE: Thread affinity was not set. -86: starting mdrun 'Argon' -86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.014 0.014 99.4 +86: Time: 0.034 0.035 99.7 86: (ns/day) (hour/ns) -86: Performance: 105.426 0.228 +86: Performance: 42.501 0.565 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -305956,26 +306069,26 @@ 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: -86: There were 2 NOTEs -86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process @@ -305989,9 +306102,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.012 99.3 +86: Time: 0.032 0.032 99.5 86: (ns/day) (hour/ns) -86: Performance: 125.706 0.191 +86: Performance: 46.145 0.520 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -306004,12 +306117,21 @@ 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (4) 86: +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 +86: +86: Using 1 MPI process +86: Using 1 OpenMP thread +86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -306021,15 +306143,6 @@ 86: 86: This run will generate roughly 0 Mb of data 86: -86: There were 2 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 -86: -86: Using 1 MPI process -86: Using 1 OpenMP thread -86: -86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. @@ -306037,9 +306150,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 98.9 +86: Time: 0.025 0.025 99.7 86: (ns/day) (hour/ns) -86: Performance: 215.503 0.111 +86: Performance: 58.552 0.410 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -306053,14 +306166,14 @@ 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 2 NOTEs 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -306071,7 +306184,7 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -306086,9 +306199,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.013 0.013 99.0 +86: Time: 0.034 0.034 99.7 86: (ns/day) (hour/ns) -86: Performance: 111.292 0.216 +86: Performance: 42.862 0.560 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 86: @@ -306109,6 +306222,10 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: There were 2 NOTEs +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -306118,10 +306235,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 2 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process @@ -306135,9 +306248,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.1 +86: Time: 0.039 0.040 99.8 86: (ns/day) (hour/ns) -86: Performance: 159.127 0.151 +86: Performance: 37.183 0.645 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 86: @@ -306157,7 +306270,6 @@ 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -306167,9 +306279,10 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -306184,12 +306297,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.011 0.011 99.3 +86: Time: 0.041 0.041 99.7 86: (ns/day) (hour/ns) -86: Performance: 128.196 0.187 +86: Performance: 36.081 0.665 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (154 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (348 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -306206,12 +306319,14 @@ 86: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 86: 1 86: +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 3 NOTEs 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -306222,9 +306337,7 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -306239,9 +306352,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.017 0.017 99.5 +86: Time: 0.042 0.042 99.8 86: (ns/day) (hour/ns) -86: Performance: 84.037 0.286 +86: Performance: 35.117 0.683 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -306257,6 +306370,11 @@ 86: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 86: 1 86: +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 3 NOTEs +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' @@ -306272,11 +306390,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process @@ -306290,9 +306403,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.011 0.011 99.0 +86: Time: 0.032 0.032 99.7 86: (ns/day) (hour/ns) -86: Performance: 137.938 0.174 +86: Performance: 46.404 0.517 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -306315,7 +306428,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -306326,6 +306438,7 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: COM removal frequency is set to (5). @@ -306336,7 +306449,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -306351,9 +306464,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.010 0.011 99.3 +86: Time: 0.020 0.020 99.3 86: (ns/day) (hour/ns) -86: Performance: 139.090 0.173 +86: Performance: 73.911 0.325 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -306372,13 +306485,23 @@ 86: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 86: 1 86: +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +86: COM removal frequency is set to (5). +86: Other settings require a global communication frequency of 2. +86: Note that this will require additional global communication steps, +86: which will reduce performance when using multiple ranks. +86: Consider setting nstcomm to a multiple of 2. +86: +86: +86: There were 4 NOTEs 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -306388,17 +306511,7 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: -86: COM removal frequency is set to (5). -86: Other settings require a global communication frequency of 2. -86: Note that this will require additional global communication steps, -86: which will reduce performance when using multiple ranks. -86: Consider setting nstcomm to a multiple of 2. -86: -86: -86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -306413,9 +306526,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.017 0.017 99.5 +86: Time: 0.030 0.030 99.8 86: (ns/day) (hour/ns) -86: Performance: 88.425 0.271 +86: Performance: 48.180 0.498 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 86: @@ -306434,11 +306547,6 @@ 86: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 86: 1 86: -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -306450,6 +306558,11 @@ 86: 86: 86: There were 4 NOTEs +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -306460,7 +306573,7 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -306475,9 +306588,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.013 0.016 78.0 +86: Time: 0.062 0.062 99.8 86: (ns/day) (hour/ns) -86: Performance: 90.079 0.266 +86: Performance: 23.716 1.012 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 86: @@ -306496,6 +306609,17 @@ 86: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 86: 1 86: +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +86: COM removal frequency is set to (5). +86: Other settings require a global communication frequency of 2. +86: Note that this will require additional global communication steps, +86: which will reduce performance when using multiple ranks. +86: Consider setting nstcomm to a multiple of 2. +86: +86: +86: There were 4 NOTEs 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' @@ -306505,24 +306629,13 @@ 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: -86: COM removal frequency is set to (5). -86: Other settings require a global communication frequency of 2. -86: Note that this will require additional global communication steps, -86: which will reduce performance when using multiple ranks. -86: Consider setting nstcomm to a multiple of 2. -86: -86: -86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -306537,12 +306650,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.012 99.4 +86: Time: 0.034 0.035 99.8 86: (ns/day) (hour/ns) -86: Performance: 118.788 0.202 +86: Performance: 42.485 0.565 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (154 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (376 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -306570,11 +306683,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 3 NOTEs -86: -86: There was 1 WARNING 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -306585,7 +306693,12 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 3 NOTEs +86: +86: There was 1 WARNING +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -306600,9 +306713,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.011 0.011 99.3 +86: Time: 0.040 0.040 99.5 86: (ns/day) (hour/ns) -86: Performance: 136.505 0.176 +86: Performance: 36.677 0.654 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -306624,6 +306737,11 @@ 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 3 NOTEs +86: +86: There was 1 WARNING 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' @@ -306639,12 +306757,7 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 3 NOTEs -86: -86: There was 1 WARNING -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -306659,9 +306772,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.010 0.011 99.2 +86: Time: 0.034 0.034 99.7 86: (ns/day) (hour/ns) -86: Performance: 138.902 0.173 +86: Performance: 43.452 0.552 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -306685,12 +306798,23 @@ 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 3 NOTEs +86: +86: There was 1 WARNING +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 +86: +86: Using 1 MPI process +86: Using 1 OpenMP thread +86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -306702,17 +306826,6 @@ 86: 86: This run will generate roughly 0 Mb of data 86: -86: There were 3 NOTEs -86: -86: There was 1 WARNING -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 -86: -86: Using 1 MPI process -86: Using 1 OpenMP thread -86: -86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. @@ -306720,9 +306833,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.010 98.3 +86: Time: 0.028 0.028 99.6 86: (ns/day) (hour/ns) -86: Performance: 152.320 0.158 +86: Performance: 51.568 0.465 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -306754,20 +306867,10 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: 86: There were 3 NOTEs 86: 86: There was 1 WARNING -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -306776,15 +306879,25 @@ 86: 86: 86: NOTE: Thread affinity was not set. +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.014 0.014 99.4 +86: Time: 0.035 0.035 99.7 86: (ns/day) (hour/ns) -86: Performance: 103.539 0.232 +86: Performance: 42.460 0.565 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 86: @@ -306829,7 +306942,7 @@ 86: There were 3 NOTEs 86: 86: There was 1 WARNING -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -306844,9 +306957,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.1 +86: Time: 0.033 0.033 99.7 86: (ns/day) (hour/ns) -86: Performance: 156.551 0.153 +86: Performance: 44.565 0.539 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 86: @@ -306871,27 +306984,12 @@ 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 3 NOTEs 86: 86: There was 1 WARNING -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -306902,16 +307000,31 @@ 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.015 0.015 99.3 +86: Time: 0.022 0.022 99.6 86: (ns/day) (hour/ns) -86: Performance: 100.450 0.239 +86: Performance: 66.763 0.359 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (149 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (355 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -306933,12 +307046,12 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup @@ -306946,7 +307059,7 @@ 86: This run will generate roughly 0 Mb of data 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -306961,9 +307074,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.015 0.015 99.4 +86: Time: 0.035 0.036 99.5 86: (ns/day) (hour/ns) -86: Performance: 99.676 0.241 +86: Performance: 41.255 0.582 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -306979,12 +307092,14 @@ 86: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 86: 1 86: +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 3 NOTEs 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -306995,9 +307110,7 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -307012,9 +307125,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 98.8 +86: Time: 0.038 0.038 99.8 86: (ns/day) (hour/ns) -86: Performance: 222.533 0.108 +86: Performance: 38.819 0.618 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -307032,12 +307145,16 @@ 86: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 86: 1 86: +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 3 NOTEs +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -307048,10 +307165,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process @@ -307064,13 +307177,10 @@ 86: 86: Writing final coordinates. 86: -86: NOTE: 12 % of the run time was spent in pair search, -86: you might want to increase nstlist (this has no effect on accuracy) -86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.014 0.014 99.1 +86: Time: 0.028 0.028 99.7 86: (ns/day) (hour/ns) -86: Performance: 106.694 0.225 +86: Performance: 52.210 0.460 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -307089,12 +307199,16 @@ 86: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 86: 1 86: +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 3 NOTEs +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -307105,10 +307219,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process @@ -307122,9 +307232,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.013 0.013 99.4 +86: Time: 0.031 0.032 99.7 86: (ns/day) (hour/ns) -86: Performance: 110.261 0.218 +86: Performance: 46.505 0.516 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 86: @@ -307143,12 +307253,21 @@ 86: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 86: 1 86: +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 3 NOTEs +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 +86: +86: Using 1 MPI process +86: Using 1 OpenMP thread +86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -307160,15 +307279,6 @@ 86: 86: This run will generate roughly 0 Mb of data 86: -86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 -86: -86: Using 1 MPI process -86: Using 1 OpenMP thread -86: -86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. @@ -307176,9 +307286,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.026 0.026 99.6 +86: Time: 0.034 0.034 99.8 86: (ns/day) (hour/ns) -86: Performance: 57.152 0.420 +86: Performance: 43.369 0.553 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 86: @@ -307215,7 +307325,7 @@ 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -307230,12 +307340,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.016 0.017 99.5 +86: Time: 0.033 0.033 99.7 86: (ns/day) (hour/ns) -86: Performance: 88.809 0.270 +86: Performance: 44.882 0.535 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (178 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (339 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -307252,12 +307362,14 @@ 86: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 86: 1 86: +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 3 NOTEs 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -307268,9 +307380,7 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -307285,9 +307395,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.017 0.017 99.5 +86: Time: 0.033 0.033 99.7 86: (ns/day) (hour/ns) -86: Performance: 86.802 0.276 +86: Performance: 44.709 0.537 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -307303,12 +307413,23 @@ 86: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 86: 1 86: +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 3 NOTEs +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 +86: +86: Using 1 MPI process +86: Using 1 OpenMP thread +86: +86: +86: NOTE: Thread affinity was not set. 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -307319,26 +307440,15 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 -86: -86: Using 1 MPI process -86: Using 1 OpenMP thread -86: -86: -86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.010 0.010 99.2 +86: Time: 0.021 0.021 99.6 86: (ns/day) (hour/ns) -86: Performance: 144.798 0.166 +86: Performance: 69.874 0.343 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -307356,12 +307466,15 @@ 86: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 86: 1 86: +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 3 NOTEs +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -307372,9 +307485,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -307389,9 +307499,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.012 99.3 +86: Time: 0.012 0.012 99.4 86: (ns/day) (hour/ns) -86: Performance: 124.399 0.193 +86: Performance: 121.377 0.198 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -307411,6 +307521,8 @@ 86: 1 86: 86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 3 NOTEs 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' @@ -307426,9 +307538,7 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -307443,9 +307553,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.011 0.011 99.3 +86: Time: 0.030 0.031 99.7 86: (ns/day) (hour/ns) -86: Performance: 128.907 0.186 +86: Performance: 48.134 0.499 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 86: @@ -307464,12 +307574,16 @@ 86: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 86: 1 86: +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 3 NOTEs +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -307480,10 +307594,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process @@ -307497,9 +307607,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.012 99.3 +86: Time: 0.032 0.032 99.6 86: (ns/day) (hour/ns) -86: Performance: 124.817 0.192 +86: Performance: 45.649 0.526 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 86: @@ -307518,12 +307628,14 @@ 86: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 86: 1 86: +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 3 NOTEs 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -307534,9 +307646,7 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -307551,28 +307661,13 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 98.6 +86: Time: 0.030 0.030 99.4 86: (ns/day) (hour/ns) -86: Performance: 159.543 0.150 +86: Performance: 48.218 0.498 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (163 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (238 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -307586,7 +307681,7 @@ 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -307597,13 +307692,28 @@ 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.015 0.015 99.5 +86: Time: 0.031 0.032 99.8 86: (ns/day) (hour/ns) -86: Performance: 99.859 0.240 +86: Performance: 46.530 0.516 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -307615,6 +307725,15 @@ 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 +86: +86: Using 1 MPI process +86: Using 1 OpenMP thread +86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' @@ -307631,15 +307750,6 @@ 86: 86: This run will generate roughly 0 Mb of data 86: -86: There were 2 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 -86: -86: Using 1 MPI process -86: Using 1 OpenMP thread -86: -86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. @@ -307647,9 +307757,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.021 0.021 99.7 +86: Time: 0.024 0.024 99.7 86: (ns/day) (hour/ns) -86: Performance: 68.957 0.348 +86: Performance: 60.988 0.394 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -307662,12 +307772,24 @@ 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (4) 86: +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +86: COM removal frequency is set to (5). +86: Other settings require a global communication frequency of 4. +86: Note that this will require additional global communication steps, +86: which will reduce performance when using multiple ranks. +86: Consider setting nstcomm to a multiple of 4. +86: +86: +86: There were 3 NOTEs +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -307678,18 +307800,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -86: COM removal frequency is set to (5). -86: Other settings require a global communication frequency of 4. -86: Note that this will require additional global communication steps, -86: which will reduce performance when using multiple ranks. -86: Consider setting nstcomm to a multiple of 4. -86: -86: -86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process @@ -307703,9 +307813,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.015 0.015 99.6 +86: Time: 0.027 0.027 99.8 86: (ns/day) (hour/ns) -86: Performance: 97.499 0.246 +86: Performance: 54.921 0.437 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -307719,12 +307829,24 @@ 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +86: COM removal frequency is set to (5). +86: Other settings require a global communication frequency of 100. +86: Note that this will require additional global communication steps, +86: which will reduce performance when using multiple ranks. +86: Consider setting nstcomm to a multiple of 100. +86: +86: +86: There were 3 NOTEs +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -307735,18 +307857,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -86: COM removal frequency is set to (5). -86: Other settings require a global communication frequency of 100. -86: Note that this will require additional global communication steps, -86: which will reduce performance when using multiple ranks. -86: Consider setting nstcomm to a multiple of 100. -86: -86: -86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process @@ -307760,9 +307870,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.015 0.016 99.0 +86: Time: 0.027 0.028 99.7 86: (ns/day) (hour/ns) -86: Performance: 94.333 0.254 +86: Performance: 53.270 0.451 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 86: @@ -307776,23 +307886,8 @@ 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 100. @@ -307802,7 +307897,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -307813,13 +307908,28 @@ 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.018 0.019 98.3 +86: Time: 0.035 0.035 99.7 86: (ns/day) (hour/ns) -86: Performance: 79.005 0.304 +86: Performance: 41.684 0.576 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 86: @@ -307833,12 +307943,12 @@ 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -307859,7 +307969,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -307874,12 +307984,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.015 0.015 98.8 +86: Time: 0.033 0.033 99.8 86: (ns/day) (hour/ns) -86: Performance: 99.830 0.240 +86: Performance: 44.262 0.542 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (189 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (310 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -307897,12 +308007,16 @@ 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs +86: +86: There was 1 WARNING 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -307913,11 +308027,7 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 2 NOTEs -86: -86: There was 1 WARNING -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -307932,9 +308042,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.017 0.017 99.5 +86: Time: 0.047 0.047 99.8 86: (ns/day) (hour/ns) -86: Performance: 86.683 0.277 +86: Performance: 31.191 0.769 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -307951,12 +308061,18 @@ 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs +86: +86: There was 1 WARNING +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -307967,12 +308083,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 2 NOTEs -86: -86: There was 1 WARNING -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process @@ -307986,9 +308096,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.013 0.013 99.5 +86: Time: 0.023 0.023 99.7 86: (ns/day) (hour/ns) -86: Performance: 112.031 0.214 +86: Performance: 63.745 0.376 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -308027,7 +308137,7 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -308042,9 +308152,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.012 99.2 +86: Time: 0.022 0.022 99.7 86: (ns/day) (hour/ns) -86: Performance: 123.214 0.195 +86: Performance: 65.948 0.364 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -308064,12 +308174,16 @@ 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs +86: +86: There was 1 WARNING 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -308080,11 +308194,7 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 2 NOTEs -86: -86: There was 1 WARNING -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -308099,9 +308209,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.016 0.016 99.6 +86: Time: 0.022 0.022 99.7 86: (ns/day) (hour/ns) -86: Performance: 93.020 0.258 +86: Performance: 65.693 0.365 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 86: @@ -308126,7 +308236,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -308137,11 +308246,12 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs 86: 86: There was 1 WARNING -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -308156,9 +308266,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.010 0.011 99.3 +86: Time: 0.022 0.022 99.7 86: (ns/day) (hour/ns) -86: Performance: 139.059 0.173 +86: Performance: 66.550 0.361 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 86: @@ -308178,27 +308288,12 @@ 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: 86: There were 2 NOTEs 86: 86: There was 1 WARNING -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -308209,17 +308304,30 @@ 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.013 0.013 99.4 +86: Time: 0.028 0.029 99.6 86: (ns/day) (hour/ns) -86: Performance: 111.074 0.216 +86: Performance: 51.384 0.467 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (166 ms) -86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -308230,12 +308338,13 @@ 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (299 ms) +86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -308246,9 +308355,10 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -308263,9 +308373,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.014 0.014 99.5 +86: Time: 0.021 0.021 99.6 86: (ns/day) (hour/ns) -86: Performance: 103.096 0.233 +86: Performance: 70.574 0.340 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -308276,12 +308386,25 @@ 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 +86: +86: Using 1 MPI process +86: Using 1 OpenMP thread +86: +86: +86: NOTE: Thread affinity was not set. +86: starting mdrun 'Argon' +86: 16 steps, 0.0 ps. 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -308293,25 +308416,12 @@ 86: 86: This run will generate roughly 0 Mb of data 86: -86: There were 2 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 -86: -86: Using 1 MPI process -86: Using 1 OpenMP thread -86: -86: -86: NOTE: Thread affinity was not set. -86: starting mdrun 'Argon' -86: 16 steps, 0.0 ps. -86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.011 0.011 99.3 +86: Time: 0.021 0.021 99.7 86: (ns/day) (hour/ns) -86: Performance: 131.758 0.182 +86: Performance: 69.852 0.344 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -308324,12 +308434,14 @@ 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (4) 86: +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -308340,9 +308452,7 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 2 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -308357,9 +308467,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.018 0.018 99.6 +86: Time: 0.019 0.019 99.7 86: (ns/day) (hour/ns) -86: Performance: 82.391 0.291 +86: Performance: 77.573 0.309 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -308373,12 +308483,16 @@ 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -308389,10 +308503,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 2 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process @@ -308406,9 +308516,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.015 0.015 99.4 +86: Time: 0.025 0.025 99.7 86: (ns/day) (hour/ns) -86: Performance: 96.817 0.248 +86: Performance: 59.015 0.407 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 86: @@ -308422,12 +308532,16 @@ 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -308438,10 +308552,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 2 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process @@ -308455,9 +308565,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.013 0.013 99.4 +86: Time: 0.023 0.023 99.7 86: (ns/day) (hour/ns) -86: Performance: 110.411 0.217 +86: Performance: 63.105 0.380 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 86: @@ -308471,6 +308581,20 @@ 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 +86: +86: Using 1 MPI process +86: Using 1 OpenMP thread +86: +86: +86: NOTE: Thread affinity was not set. +86: starting mdrun 'Argon' +86: 16 steps, 0.0 ps. 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' @@ -308478,7 +308602,6 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: @@ -308488,28 +308611,15 @@ 86: 86: This run will generate roughly 0 Mb of data 86: -86: There were 2 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 -86: -86: Using 1 MPI process -86: Using 1 OpenMP thread -86: -86: -86: NOTE: Thread affinity was not set. -86: starting mdrun 'Argon' -86: 16 steps, 0.0 ps. -86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.010 0.010 99.2 +86: Time: 0.034 0.034 99.8 86: (ns/day) (hour/ns) -86: Performance: 141.256 0.170 +86: Performance: 43.572 0.551 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (190 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (220 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -308524,13 +308634,8 @@ 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 -86: -86: Using 1 MPI process -86: Using 1 OpenMP thread -86: 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' @@ -308546,6 +308651,11 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 +86: +86: Using 1 MPI process +86: Using 1 OpenMP thread +86: 86: 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' @@ -308554,9 +308664,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.014 0.014 99.5 +86: Time: 0.031 0.031 99.7 86: (ns/day) (hour/ns) -86: Performance: 107.691 0.223 +86: Performance: 47.239 0.508 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -308572,7 +308682,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -308583,9 +308692,10 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -308600,9 +308710,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.012 99.4 +86: Time: 0.026 0.026 99.5 86: (ns/day) (hour/ns) -86: Performance: 123.620 0.194 +86: Performance: 55.790 0.430 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -308615,9 +308725,6 @@ 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (4) 86: -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 2 NOTEs 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' @@ -308633,7 +308740,10 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -308648,9 +308758,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.013 0.013 99.3 +86: Time: 0.025 0.025 99.7 86: (ns/day) (hour/ns) -86: Performance: 109.424 0.219 +86: Performance: 59.029 0.407 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -308664,12 +308774,14 @@ 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -308680,9 +308792,7 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 2 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -308697,9 +308807,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.012 99.4 +86: Time: 0.028 0.028 99.7 86: (ns/day) (hour/ns) -86: Performance: 119.147 0.201 +86: Performance: 52.774 0.455 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 86: @@ -308713,12 +308823,12 @@ 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -308731,7 +308841,7 @@ 86: This run will generate roughly 0 Mb of data 86: 86: There were 2 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -308746,9 +308856,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.013 0.013 99.5 +86: Time: 0.013 0.013 99.4 86: (ns/day) (hour/ns) -86: Performance: 110.113 0.218 +86: Performance: 112.722 0.213 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 86: @@ -308762,6 +308872,9 @@ 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' @@ -308777,10 +308890,7 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 2 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -308795,12 +308905,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.013 0.013 99.1 +86: Time: 0.012 0.012 99.3 86: (ns/day) (hour/ns) -86: Performance: 113.094 0.212 +86: Performance: 126.340 0.190 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (163 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (217 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -308812,11 +308922,6 @@ 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -308825,6 +308930,13 @@ 86: 86: 86: There were 3 NOTEs +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: @@ -308835,8 +308947,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process 86: Using 1 OpenMP thread @@ -308849,9 +308959,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.019 0.019 99.7 +86: Time: 0.031 0.031 99.8 86: (ns/day) (hour/ns) -86: Performance: 77.171 0.311 +86: Performance: 47.709 0.503 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -308862,11 +308972,6 @@ 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -308874,6 +308979,14 @@ 86: determining the Verlet buffer size 86: 86: +86: There were 3 NOTEs +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -308883,9 +308996,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -308899,9 +309009,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.012 99.5 +86: Time: 0.032 0.032 99.8 86: (ns/day) (hour/ns) -86: Performance: 122.275 0.196 +86: Performance: 45.681 0.525 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -308926,16 +309036,6 @@ 86: determining the Verlet buffer size 86: 86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 4. @@ -308945,7 +309045,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -308953,15 +309053,25 @@ 86: 86: 86: NOTE: Thread affinity was not set. +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.013 0.013 99.4 +86: Time: 0.034 0.034 99.7 86: (ns/day) (hour/ns) -86: Performance: 110.148 0.218 +86: Performance: 42.638 0.563 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -308975,11 +309085,6 @@ 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -308987,16 +309092,6 @@ 86: determining the Verlet buffer size 86: 86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 100. @@ -309006,7 +309101,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -309016,13 +309111,28 @@ 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.018 0.018 99.7 +86: Time: 0.039 0.039 99.8 86: (ns/day) (hour/ns) -86: Performance: 80.736 0.297 +86: Performance: 38.071 0.630 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 86: @@ -309036,6 +309146,11 @@ 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -309052,7 +309167,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -309062,11 +309177,6 @@ 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: @@ -309081,9 +309191,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.017 0.017 99.6 +86: Time: 0.054 0.054 99.9 86: (ns/day) (hour/ns) -86: Performance: 87.462 0.274 +86: Performance: 27.172 0.883 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 86: @@ -309097,11 +309207,6 @@ 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -309109,16 +309214,6 @@ 86: determining the Verlet buffer size 86: 86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 100. @@ -309128,7 +309223,22 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -309142,12 +309252,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.018 0.018 99.7 +86: Time: 0.053 0.053 99.8 86: (ns/day) (hour/ns) -86: Performance: 80.773 0.297 +86: Performance: 27.720 0.866 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (162 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (407 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -309165,11 +309275,6 @@ 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -309177,20 +309282,10 @@ 86: determining the Verlet buffer size 86: 86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: 86: There were 3 NOTEs 86: 86: There was 1 WARNING -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -309200,13 +309295,28 @@ 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.182 0.182 100.0 +86: Time: 0.038 0.038 99.8 86: (ns/day) (hour/ns) -86: Performance: 8.063 2.977 +86: Performance: 38.649 0.621 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -309223,11 +309333,6 @@ 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -309238,6 +309343,13 @@ 86: There were 3 NOTEs 86: 86: There was 1 WARNING +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: @@ -309248,8 +309360,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process 86: Using 1 OpenMP thread @@ -309262,9 +309372,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.024 0.024 99.7 +86: Time: 0.025 0.025 99.8 86: (ns/day) (hour/ns) -86: Performance: 61.826 0.388 +86: Performance: 57.604 0.417 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -309308,7 +309418,7 @@ 86: There were 3 NOTEs 86: 86: There was 1 WARNING -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -309322,9 +309432,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.011 0.011 99.4 +86: Time: 0.023 0.023 99.7 86: (ns/day) (hour/ns) -86: Performance: 136.790 0.175 +86: Performance: 62.634 0.383 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -309349,17 +309459,17 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 86: NVE simulation: will use the initial temperature of 68.810 K for 86: determining the Verlet buffer size 86: -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup @@ -309369,7 +309479,7 @@ 86: There were 3 NOTEs 86: 86: There was 1 WARNING -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -309383,9 +309493,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.021 0.021 99.7 +86: Time: 0.014 0.019 74.2 86: (ns/day) (hour/ns) -86: Performance: 70.386 0.341 +86: Performance: 79.118 0.303 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 86: @@ -309405,17 +309515,17 @@ 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 86: NVE simulation: will use the initial temperature of 68.810 K for 86: determining the Verlet buffer size 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: @@ -309430,7 +309540,7 @@ 86: There were 3 NOTEs 86: 86: There was 1 WARNING -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -309444,9 +309554,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.012 99.5 +86: Time: 0.050 0.050 99.9 86: (ns/day) (hour/ns) -86: Performance: 122.567 0.196 +86: Performance: 29.393 0.817 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 86: @@ -309471,12 +309581,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: -86: NVE simulation: will use the initial temperature of 68.810 K for -86: determining the Verlet buffer size -86: 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: @@ -309487,11 +309591,17 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: +86: NVE simulation: will use the initial temperature of 68.810 K for +86: determining the Verlet buffer size +86: 86: 86: There were 3 NOTEs 86: 86: There was 1 WARNING -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -309505,12 +309615,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.012 99.5 +86: Time: 0.040 0.041 99.8 86: (ns/day) (hour/ns) -86: Performance: 119.442 0.201 +86: Performance: 36.237 0.662 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (323 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (372 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -309545,7 +309655,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -309559,9 +309669,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.011 0.011 99.5 +86: Time: 0.068 0.068 99.9 86: (ns/day) (hour/ns) -86: Performance: 132.100 0.182 +86: Performance: 21.576 1.112 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -309572,11 +309682,6 @@ 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -309584,18 +309689,8 @@ 86: determining the Verlet buffer size 86: 86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -309605,13 +309700,28 @@ 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.4 +86: Time: 0.027 0.027 99.7 86: (ns/day) (hour/ns) -86: Performance: 162.729 0.147 +86: Performance: 54.525 0.440 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -309624,21 +309734,6 @@ 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (4) 86: -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -309647,7 +309742,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -309657,13 +309752,28 @@ 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.1 +86: Time: 0.021 0.022 99.6 86: (ns/day) (hour/ns) -86: Performance: 157.774 0.152 +86: Performance: 68.066 0.353 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -309677,11 +309787,6 @@ 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -309689,6 +309794,13 @@ 86: determining the Verlet buffer size 86: 86: +86: There were 3 NOTEs +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -309698,9 +309810,7 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -309714,9 +309824,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.015 0.015 99.6 +86: Time: 0.075 0.075 99.9 86: (ns/day) (hour/ns) -86: Performance: 100.856 0.238 +86: Performance: 19.686 1.219 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 86: @@ -309735,15 +309845,9 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: -86: NVE simulation: will use the initial temperature of 68.810 K for -86: determining the Verlet buffer size -86: -86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -309751,9 +309855,15 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: +86: NVE simulation: will use the initial temperature of 68.810 K for +86: determining the Verlet buffer size +86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -309767,9 +309877,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.013 0.013 99.5 +86: Time: 0.040 0.040 99.8 86: (ns/day) (hour/ns) -86: Performance: 115.098 0.209 +86: Performance: 36.771 0.653 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 86: @@ -309788,7 +309898,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: @@ -309798,15 +309907,16 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: +86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 86: NVE simulation: will use the initial temperature of 68.810 K for 86: determining the Verlet buffer size 86: 86: 86: There were 3 NOTEs -86: -86: This run will generate roughly 0 Mb of data -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -309820,11 +309930,13 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.014 0.014 99.6 +86: Time: 0.033 0.033 99.8 86: (ns/day) (hour/ns) -86: Performance: 106.292 0.226 +86: Performance: 44.438 0.540 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (378 ms) +86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -309838,19 +309950,6 @@ 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 -86: -86: Using 1 MPI process -86: Using 1 OpenMP thread -86: -86: -86: NOTE: Thread affinity was not set. -86: starting mdrun 'Argon' -86: 16 steps, 0.0 ps. -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (121 ms) -86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' @@ -309866,13 +309965,24 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 +86: +86: Using 1 MPI process +86: Using 1 OpenMP thread +86: +86: +86: NOTE: Thread affinity was not set. +86: starting mdrun 'Argon' +86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.012 99.3 +86: Time: 0.021 0.021 99.6 86: (ns/day) (hour/ns) -86: Performance: 118.232 0.203 +86: Performance: 69.216 0.347 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -309883,12 +309993,14 @@ 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -309899,9 +310011,7 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 2 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -309916,9 +310026,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.423 0.423 100.0 +86: Time: 0.009 0.009 99.2 86: (ns/day) (hour/ns) -86: Performance: 3.475 6.906 +86: Performance: 157.641 0.152 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -309936,7 +310046,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -309947,6 +310056,7 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 86: COM removal frequency is set to (5). @@ -309957,7 +310067,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -309972,9 +310082,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 98.5 +86: Time: 0.023 0.023 99.6 86: (ns/day) (hour/ns) -86: Performance: 204.081 0.118 +86: Performance: 64.760 0.371 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -309993,7 +310103,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -310002,6 +310111,7 @@ 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: This run will generate roughly 0 Mb of data 86: @@ -310014,7 +310124,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -310029,9 +310139,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.010 0.010 99.3 +86: Time: 0.037 0.037 99.8 86: (ns/day) (hour/ns) -86: Performance: 146.541 0.164 +86: Performance: 39.223 0.612 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 86: @@ -310045,11 +310155,6 @@ 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -310061,6 +310166,11 @@ 86: 86: 86: There were 3 NOTEs +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -310071,7 +310181,7 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -310086,9 +310196,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.011 0.011 99.4 +86: Time: 0.022 0.022 99.6 86: (ns/day) (hour/ns) -86: Performance: 132.574 0.181 +86: Performance: 65.340 0.367 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 86: @@ -310102,23 +310212,8 @@ 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 2. @@ -310128,11 +310223,26 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Using 1 OpenMP thread 86: 86: @@ -310143,13 +310253,11 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.010 0.010 99.4 +86: Time: 0.018 0.018 99.6 86: (ns/day) (hour/ns) -86: Performance: 141.541 0.170 +86: Performance: 82.283 0.292 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (548 ms) -86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -310166,12 +310274,18 @@ 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs +86: +86: There was 1 WARNING +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (245 ms) +86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -310182,11 +310296,7 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 2 NOTEs -86: -86: There was 1 WARNING -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -310201,9 +310311,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.011 0.011 99.3 +86: Time: 0.058 0.058 99.8 86: (ns/day) (hour/ns) -86: Performance: 131.648 0.182 +86: Performance: 25.383 0.946 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -310225,6 +310335,7 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -310234,13 +310345,10 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: 86: There were 2 NOTEs 86: 86: There was 1 WARNING -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -310252,12 +310360,14 @@ 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: +86: This run will generate roughly 0 Mb of data +86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.1 +86: Time: 0.023 0.023 99.6 86: (ns/day) (hour/ns) -86: Performance: 160.482 0.150 +86: Performance: 64.433 0.372 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -310276,12 +310386,16 @@ 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs +86: +86: There was 1 WARNING 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -310292,11 +310406,7 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 2 NOTEs -86: -86: There was 1 WARNING -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -310311,9 +310421,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.010 0.010 99.3 +86: Time: 0.019 0.019 99.5 86: (ns/day) (hour/ns) -86: Performance: 142.165 0.169 +86: Performance: 78.138 0.307 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -310333,12 +310443,12 @@ 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -310353,7 +310463,7 @@ 86: There were 2 NOTEs 86: 86: There was 1 WARNING -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -310368,9 +310478,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.023 0.023 99.2 +86: Time: 0.024 0.024 99.6 86: (ns/day) (hour/ns) -86: Performance: 63.924 0.375 +86: Performance: 60.463 0.397 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 86: @@ -310396,7 +310506,6 @@ 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -310406,11 +310515,12 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs 86: 86: There was 1 WARNING -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -310425,9 +310535,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.011 0.011 99.4 +86: Time: 0.048 0.048 99.8 86: (ns/day) (hour/ns) -86: Performance: 130.510 0.184 +86: Performance: 30.657 0.783 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 86: @@ -310467,7 +310577,7 @@ 86: There were 2 NOTEs 86: 86: There was 1 WARNING -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -310482,12 +310592,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.011 0.011 99.4 +86: Time: 0.024 0.024 99.6 86: (ns/day) (hour/ns) -86: Performance: 129.074 0.186 +86: Performance: 60.866 0.394 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (122 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (340 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -310499,12 +310609,14 @@ 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -310515,9 +310627,7 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 2 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -310532,9 +310642,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.011 0.011 99.3 +86: Time: 0.025 0.025 99.7 86: (ns/day) (hour/ns) -86: Performance: 129.237 0.186 +86: Performance: 59.520 0.403 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -310546,22 +310656,11 @@ 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: 86: Generated 1 of the 1 non-bonded parameter combinations -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 2 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 -86: -86: Using 1 MPI process -86: Using 1 OpenMP thread -86: -86: -86: NOTE: Thread affinity was not set. 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -310572,15 +310671,26 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 2 NOTEs +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 +86: +86: Using 1 MPI process +86: Using 1 OpenMP thread +86: +86: +86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.2 +86: Time: 0.011 0.011 98.9 86: (ns/day) (hour/ns) -86: Performance: 163.294 0.147 +86: Performance: 134.905 0.178 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -310596,15 +310706,6 @@ 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 -86: -86: Using 1 MPI process -86: Using 1 OpenMP thread -86: -86: -86: NOTE: Thread affinity was not set. 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' @@ -310620,15 +310721,24 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 +86: +86: Using 1 MPI process +86: Using 1 OpenMP thread +86: +86: +86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.0 +86: Time: 0.028 0.028 99.6 86: (ns/day) (hour/ns) -86: Performance: 170.474 0.141 +86: Performance: 52.550 0.457 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -310642,26 +310752,26 @@ 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: -86: There were 2 NOTEs -86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process @@ -310675,9 +310785,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.026 0.026 99.7 +86: Time: 0.041 0.041 99.7 86: (ns/day) (hour/ns) -86: Performance: 55.427 0.433 +86: Performance: 35.737 0.672 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 86: @@ -310709,7 +310819,7 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -310724,9 +310834,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.012 99.4 +86: Time: 0.057 0.057 99.8 86: (ns/day) (hour/ns) -86: Performance: 124.989 0.192 +86: Performance: 25.641 0.936 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 86: @@ -310740,11 +310850,6 @@ 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 2 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' @@ -310760,6 +310865,11 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process @@ -310773,12 +310883,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.011 0.011 99.3 +86: Time: 0.057 0.057 99.9 86: (ns/day) (hour/ns) -86: Performance: 130.596 0.184 +86: Performance: 25.892 0.927 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (122 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (356 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -310790,12 +310900,16 @@ 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -310806,10 +310920,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 2 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process @@ -310823,9 +310933,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.012 99.4 +86: Time: 0.040 0.040 99.8 86: (ns/day) (hour/ns) -86: Performance: 121.990 0.197 +86: Performance: 36.358 0.660 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -310843,6 +310953,8 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: There were 2 NOTEs +86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -310852,9 +310964,7 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 2 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -310869,9 +310979,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.0 +86: Time: 0.073 0.073 99.8 86: (ns/day) (hour/ns) -86: Performance: 160.813 0.149 +86: Performance: 20.043 1.197 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -310884,12 +310994,24 @@ 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (4) 86: +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: +86: COM removal frequency is set to (5). +86: Other settings require a global communication frequency of 2. +86: Note that this will require additional global communication steps, +86: which will reduce performance when using multiple ranks. +86: Consider setting nstcomm to a multiple of 2. +86: +86: +86: There were 3 NOTEs +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -310900,18 +311022,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: -86: COM removal frequency is set to (5). -86: Other settings require a global communication frequency of 2. -86: Note that this will require additional global communication steps, -86: which will reduce performance when using multiple ranks. -86: Consider setting nstcomm to a multiple of 2. -86: -86: -86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process @@ -310925,9 +311035,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.010 0.010 99.1 +86: Time: 0.029 0.029 99.7 86: (ns/day) (hour/ns) -86: Performance: 151.269 0.159 +86: Performance: 50.181 0.478 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -310952,6 +311062,17 @@ 86: 86: 86: There were 3 NOTEs +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 +86: +86: Using 1 MPI process +86: Using 1 OpenMP thread +86: +86: +86: NOTE: Thread affinity was not set. +86: starting mdrun 'Argon' +86: 16 steps, 0.0 ps. 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' @@ -310967,24 +311088,13 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 -86: -86: Using 1 MPI process -86: Using 1 OpenMP thread -86: -86: -86: NOTE: Thread affinity was not set. -86: starting mdrun 'Argon' -86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.010 0.010 99.3 +86: Time: 0.080 0.081 99.9 86: (ns/day) (hour/ns) -86: Performance: 143.795 0.167 +86: Performance: 18.243 1.316 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 86: @@ -310998,12 +311108,24 @@ 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: +86: COM removal frequency is set to (5). +86: Other settings require a global communication frequency of 2. +86: Note that this will require additional global communication steps, +86: which will reduce performance when using multiple ranks. +86: Consider setting nstcomm to a multiple of 2. +86: +86: +86: There were 3 NOTEs +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -311014,18 +311136,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: -86: COM removal frequency is set to (5). -86: Other settings require a global communication frequency of 2. -86: Note that this will require additional global communication steps, -86: which will reduce performance when using multiple ranks. -86: Consider setting nstcomm to a multiple of 2. -86: -86: -86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process @@ -311039,9 +311149,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.011 0.011 99.4 +86: Time: 0.033 0.033 99.7 86: (ns/day) (hour/ns) -86: Performance: 128.060 0.187 +86: Performance: 44.846 0.535 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 86: @@ -311066,6 +311176,17 @@ 86: 86: 86: There were 3 NOTEs +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 +86: +86: Using 1 MPI process +86: Using 1 OpenMP thread +86: +86: +86: NOTE: Thread affinity was not set. +86: starting mdrun 'Argon' +86: 16 steps, 0.0 ps. 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' @@ -311081,27 +311202,16 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 -86: -86: Using 1 MPI process -86: Using 1 OpenMP thread -86: -86: -86: NOTE: Thread affinity was not set. -86: starting mdrun 'Argon' -86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.011 0.011 99.3 +86: Time: 0.031 0.031 99.7 86: (ns/day) (hour/ns) -86: Performance: 127.914 0.188 +86: Performance: 47.116 0.509 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (109 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (440 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: @@ -311113,11 +311223,6 @@ 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 86: MTTK coupling is deprecated and will soon be removed @@ -311130,6 +311235,13 @@ 86: 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: There were 4 NOTEs +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -311139,9 +311251,7 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -311156,9 +311266,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.014 0.015 99.3 +86: Time: 0.036 0.036 99.7 86: (ns/day) (hour/ns) -86: Performance: 100.627 0.239 +86: Performance: 40.577 0.591 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -311175,6 +311285,16 @@ 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data +86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 86: MTTK coupling is deprecated and will soon be removed 86: @@ -311186,18 +311306,8 @@ 86: 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -311212,9 +311322,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.010 0.010 99.0 +86: Time: 0.034 0.034 99.7 86: (ns/day) (hour/ns) -86: Performance: 147.860 0.162 +86: Performance: 43.054 0.557 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -311227,11 +311337,6 @@ 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (4) 86: -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 86: MTTK coupling is deprecated and will soon be removed @@ -311244,12 +311349,6 @@ 86: 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: 86: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 2. @@ -311259,11 +311358,7 @@ 86: 86: 86: There were 5 NOTEs -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -311274,13 +311369,28 @@ 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 98.8 +86: Time: 0.011 0.011 99.1 86: (ns/day) (hour/ns) -86: Performance: 158.517 0.151 +86: Performance: 131.093 0.183 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -311315,6 +311425,8 @@ 86: 86: 86: There were 5 NOTEs +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' @@ -311330,8 +311442,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process @@ -311345,9 +311455,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.012 99.2 +86: Time: 0.034 0.034 99.6 86: (ns/day) (hour/ns) -86: Performance: 123.291 0.195 +86: Performance: 43.106 0.557 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 86: @@ -311361,6 +311471,21 @@ 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 86: MTTK coupling is deprecated and will soon be removed @@ -311382,22 +311507,7 @@ 86: 86: 86: There were 5 NOTEs -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -311412,9 +311522,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.012 99.1 +86: Time: 0.043 0.043 99.6 86: (ns/day) (hour/ns) -86: Performance: 118.321 0.203 +86: Performance: 33.909 0.708 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 86: @@ -311428,11 +311538,6 @@ 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 86: MTTK coupling is deprecated and will soon be removed @@ -311445,16 +311550,6 @@ 86: 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: 86: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 2. @@ -311464,7 +311559,22 @@ 86: 86: 86: There were 5 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -311479,13 +311589,11 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.012 99.2 +86: Time: 0.033 0.033 99.6 86: (ns/day) (hour/ns) -86: Performance: 122.365 0.196 +86: Performance: 44.828 0.535 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (115 ms) -86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -311496,6 +311604,8 @@ 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (299 ms) +86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' @@ -311514,7 +311624,7 @@ 86: This run will generate roughly 0 Mb of data 86: 86: There were 2 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -311529,9 +311639,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.012 99.3 +86: Time: 0.038 0.038 99.7 86: (ns/day) (hour/ns) -86: Performance: 122.826 0.195 +86: Performance: 38.808 0.618 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -311547,7 +311657,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -311558,9 +311667,10 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -311575,9 +311685,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.010 0.010 99.2 +86: Time: 0.045 0.045 99.8 86: (ns/day) (hour/ns) -86: Performance: 142.297 0.169 +86: Performance: 32.733 0.733 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -311595,7 +311705,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -311606,9 +311715,10 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -311623,9 +311733,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.014 0.014 99.5 +86: Time: 0.028 0.029 99.7 86: (ns/day) (hour/ns) -86: Performance: 104.061 0.231 +86: Performance: 51.382 0.467 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -311644,7 +311754,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -311655,9 +311764,10 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -311672,9 +311782,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.012 99.4 +86: Time: 0.052 0.052 99.7 86: (ns/day) (hour/ns) -86: Performance: 119.371 0.201 +86: Performance: 28.406 0.845 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 86: @@ -311689,6 +311799,8 @@ 86: setting nstcomm equal to nstcalcenergy for less overhead 86: 86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' @@ -311704,9 +311816,7 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 2 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -311721,9 +311831,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.012 99.3 +86: Time: 0.028 0.028 99.7 86: (ns/day) (hour/ns) -86: Performance: 124.893 0.192 +86: Performance: 53.180 0.451 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 86: @@ -311740,6 +311850,8 @@ 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs +86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' @@ -311755,8 +311867,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -86: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process @@ -311770,18 +311880,18 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.012 99.4 +86: Time: 0.014 0.014 99.4 86: (ns/day) (hour/ns) -86: Performance: 119.900 0.200 +86: Performance: 102.427 0.234 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (124 ms) -86: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (4442 ms total) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (432 ms) +86: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (8181 ms total) 86: 86: [----------] Global test environment tear-down -86: [==========] 25 tests from 1 test suite ran. (4499 ms total) +86: [==========] 25 tests from 1 test suite ran. (8388 ms total) 86: [ PASSED ] 25 tests. -86/96 Test #86: MdrunCoordinationCouplingTests1Rank .......... Passed 4.99 sec +86/96 Test #86: MdrunCoordinationCouplingTests1Rank .......... Passed 9.63 sec test 87 Start 87: MdrunCoordinationCouplingTests2Ranks @@ -311792,21 +311902,6 @@ 87: [----------] Global test environment set-up. 87: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -311825,10 +311920,25 @@ 87: 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data 87: Using 1 OpenMP thread per MPI process 87: 87: @@ -311844,18 +311954,22 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.7%. -87: The balanceable part of the MD step is 55%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.9%. +87: Average load imbalance: 0.7%. +87: The balanceable part of the MD step is 5%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.0%. 87: 87: -87: NOTE: 45 % of the run time was spent communicating energies, +87: NOTE: 11 % of the run time was spent in domain decomposition, +87: 0 % of the run time was spent in pair search, +87: you might want to increase nstlist (this has no effect on accuracy) +87: +87: NOTE: 50 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.024 0.012 198.3 +87: Time: 0.116 0.058 199.6 87: (ns/day) (hour/ns) -87: Performance: 119.239 0.201 +87: Performance: 25.258 0.950 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -311866,11 +311980,6 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -311878,6 +311987,13 @@ 87: determining the Verlet buffer size 87: 87: +87: There were 3 NOTEs +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -311887,9 +312003,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -311908,18 +312022,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.6%. -87: The balanceable part of the MD step is 51%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.8%. +87: Average load imbalance: 3.5%. +87: The balanceable part of the MD step is 29%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.0%. 87: 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 57 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.015 0.008 193.5 +87: Time: 0.078 0.055 141.8 87: (ns/day) (hour/ns) -87: Performance: 188.070 0.128 +87: Performance: 26.814 0.895 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file @@ -311934,15 +312048,6 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -311950,12 +312055,6 @@ 87: determining the Verlet buffer size 87: 87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data -87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 4. @@ -311965,12 +312064,27 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. @@ -311984,18 +312098,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.2%. -87: The balanceable part of the MD step is 42%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.9%. +87: Average load imbalance: 1.8%. +87: The balanceable part of the MD step is 40%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.7%. 87: 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.018 0.009 196.5 +87: Time: 0.048 0.024 199.1 87: (ns/day) (hour/ns) -87: Performance: 163.087 0.147 +87: Performance: 60.349 0.398 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file @@ -312011,27 +312125,12 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -87: 810 K for +87: NVE simulation: will use the initial temperature of 68.810 K for 87: determining the Verlet buffer size 87: -87: NVE simulation: will use the initial temperature of 68. -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: COM removal frequency is set to (5). @@ -312042,7 +312141,22 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -312061,18 +312175,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.9%. -87: The balanceable part of the MD step is 39%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.5%. +87: Average load imbalance: 4.8%. +87: The balanceable part of the MD step is 40%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.9%. 87: 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.019 0.009 197.8 +87: Time: 0.086 0.043 199.5 87: (ns/day) (hour/ns) -87: Performance: 156.888 0.153 +87: Performance: 34.240 0.701 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file @@ -312088,21 +312202,6 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -312119,7 +312218,22 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -312138,22 +312252,22 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.0%. -87: The balanceable part of the MD step is 40%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.8%. +87: Average load imbalance: 4.9%. +87: The balanceable part of the MD step is 39%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.9%. 87: 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 51 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.019 0.009 197.9 +87: Time: 0.060 0.030 199.3 87: (ns/day) (hour/ns) -87: Performance: 156.107 0.154 +87: Performance: 48.518 0.495 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -312165,11 +312279,6 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -312177,14 +312286,6 @@ 87: determining the Verlet buffer size 87: 87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 100. @@ -312194,9 +312295,22 @@ 87: 87: 87: There were 4 NOTEs +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -312214,24 +312328,25 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.4%. -87: The balanceable part of the MD step is 39%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.0%. +87: DLB was turned on during the run due to measured imbalance. +87: Average load imbalance: 6.8%. +87: The balanceable part of the MD step is 33%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 2.2%. +87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 87: 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 53 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.044 0.022 199.1 +87: Time: 0.063 0.032 199.4 87: (ns/day) (hour/ns) -87: Performance: 66.202 0.363 +87: Performance: 46.413 0.517 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (124 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (625 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -312249,11 +312364,6 @@ 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -312261,20 +312371,10 @@ 87: determining the Verlet buffer size 87: 87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data -87: 87: There were 3 NOTEs 87: 87: There was 1 WARNING -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -312285,6 +312385,21 @@ 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: @@ -312293,18 +312408,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.5%. -87: The balanceable part of the MD step is 55%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.9%. +87: Average load imbalance: 2.0%. +87: The balanceable part of the MD step is 50%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.0%. 87: 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 66 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.019 0.009 197.8 +87: Time: 0.088 0.044 199.3 87: (ns/day) (hour/ns) -87: Performance: 154.707 0.155 +87: Performance: 33.324 0.720 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -312321,7 +312436,6 @@ 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: -87: Generated 1 of the 1 non-bonded parameter combinations 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -312332,6 +312446,9 @@ 87: There were 3 NOTEs 87: 87: There was 1 WARNING +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: @@ -312346,8 +312463,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process @@ -312365,18 +312480,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.4%. -87: The balanceable part of the MD step is 49%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.7%. +87: Average load imbalance: 1.5%. +87: The balanceable part of the MD step is 53%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.8%. 87: 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 53 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 197.1 +87: Time: 0.068 0.034 199.2 87: (ns/day) (hour/ns) -87: Performance: 212.065 0.113 +87: Performance: 43.110 0.557 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file @@ -312397,11 +312512,6 @@ 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -312409,6 +312519,15 @@ 87: determining the Verlet buffer size 87: 87: +87: There were 3 NOTEs +87: +87: There was 1 WARNING +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -312418,11 +312537,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 3 NOTEs -87: -87: There was 1 WARNING -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -312440,23 +312555,24 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.8%. -87: The balanceable part of the MD step is 45%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.8%. +87: DLB was turned on during the run due to measured imbalance. +87: Average load imbalance: 6.9%. +87: The balanceable part of the MD step is 41%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 2.9%. +87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 87: 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 56 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.047 0.023 199.1 +87: Time: 0.071 0.049 143.6 87: (ns/day) (hour/ns) -87: Performance: 62.562 0.384 +87: Performance: 29.701 0.808 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -312474,6 +312590,18 @@ 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +87: NVE simulation: will use the initial temperature of 68.810 K for +87: determining the Verlet buffer size +87: +87: +87: There were 3 NOTEs +87: +87: There was 1 WARNING +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' @@ -312489,18 +312617,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -87: NVE simulation: will use the initial temperature of 68.810 K for -87: determining the Verlet buffer size -87: -87: -87: There were 3 NOTEs -87: -87: There was 1 WARNING -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process @@ -312517,22 +312633,23 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.5%. -87: The balanceable part of the MD step is 47%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.7%. +87: DLB was turned on during the run due to measured imbalance. +87: Average load imbalance: 7.2%. +87: The balanceable part of the MD step is 44%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 3.2%. +87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 87: 87: -87: NOTE: 50 % of the run time was spent communicating energies, +87: NOTE: 51 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.176 0.088 199.7 +87: Time: 0.044 0.022 199.0 87: (ns/day) (hour/ns) -87: Performance: 16.712 1.436 -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file +87: Performance: 67.153 0.357 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -312551,11 +312668,6 @@ 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -312566,6 +312678,11 @@ 87: There were 3 NOTEs 87: 87: There was 1 WARNING +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: @@ -312576,7 +312693,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -312595,18 +312712,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.8%. -87: The balanceable part of the MD step is 43%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.8%. +87: Average load imbalance: 4.5%. +87: The balanceable part of the MD step is 5%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.2%. 87: 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 52 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.017 0.008 197.2 +87: Time: 0.193 0.097 199.6 87: (ns/day) (hour/ns) -87: Performance: 174.415 0.138 +87: Performance: 15.215 1.577 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file @@ -312628,11 +312745,6 @@ 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -312643,6 +312755,11 @@ 87: There were 3 NOTEs 87: 87: There was 1 WARNING +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: @@ -312653,7 +312770,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -312672,23 +312789,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.7%. -87: The balanceable part of the MD step is 43%, load imbalance is computed from this. +87: Average load imbalance: 3.4%. +87: The balanceable part of the MD step is 47%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 1.6%. 87: 87: -87: NOTE: 50 % of the run time was spent communicating energies, +87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.180 0.090 199.8 +87: Time: 0.094 0.047 199.4 87: (ns/day) (hour/ns) -87: Performance: 16.262 1.476 +87: Performance: 31.031 0.773 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (272 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (485 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -312712,18 +312829,8 @@ 87: determining the Verlet buffer size 87: 87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data -87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -312734,6 +312841,16 @@ 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). +87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: @@ -312742,18 +312859,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.1%. -87: The balanceable part of the MD step is 57%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.6%. +87: Average load imbalance: 1.4%. +87: The balanceable part of the MD step is 51%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.7%. 87: 87: -87: NOTE: 45 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.021 0.010 197.9 +87: Time: 0.065 0.032 199.2 87: (ns/day) (hour/ns) -87: Performance: 140.195 0.171 +87: Performance: 45.197 0.531 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -312764,11 +312881,6 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -312776,6 +312888,13 @@ 87: determining the Verlet buffer size 87: 87: +87: There were 3 NOTEs +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -312784,10 +312903,8 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: There were 3 NOTEs -87: 87: This run will generate roughly 0 Mb of data -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -312806,18 +312923,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.7%. -87: The balanceable part of the MD step is 52%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.9%. +87: Average load imbalance: 1.4%. +87: The balanceable part of the MD step is 56%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.8%. 87: 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.015 0.007 196.8 +87: Time: 0.024 0.012 198.0 87: (ns/day) (hour/ns) -87: Performance: 198.880 0.121 +87: Performance: 122.798 0.195 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file @@ -312832,6 +312949,14 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +87: NVE simulation: will use the initial temperature of 68.810 K for +87: determining the Verlet buffer size +87: +87: +87: There were 3 NOTEs 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' @@ -312845,17 +312970,9 @@ 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -87: NVE simulation: will use the initial temperature of 68.810 K for -87: determining the Verlet buffer size -87: -87: -87: There were 3 NOTEs 87: 87: This run will generate roughly 0 Mb of data -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -312874,18 +312991,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.9%. -87: The balanceable part of the MD step is 44%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.2%. +87: Average load imbalance: 4.1%. +87: The balanceable part of the MD step is 47%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.9%. 87: 87: -87: NOTE: 45 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 196.9 +87: Time: 0.023 0.012 197.9 87: (ns/day) (hour/ns) -87: Performance: 207.431 0.116 +87: Performance: 124.379 0.193 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file @@ -312909,6 +313026,17 @@ 87: 87: 87: There were 3 NOTEs +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +87: Can not increase nstlist because an NVE ensemble is used +87: Using 2 MPI processes +87: Using 1 OpenMP thread per MPI process +87: +87: +87: NOTE: The number of threads is not equal to the number of (logical) cpus +87: and the -pin option is set to auto: will not pin threads to cpus. +87: This can lead to significant performance degradation. +87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' @@ -312924,17 +313052,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -87: Can not increase nstlist because an NVE ensemble is used -87: Using 2 MPI processes -87: Using 1 OpenMP thread per MPI process -87: -87: -87: NOTE: The number of threads is not equal to the number of (logical) cpus -87: and the -pin option is set to auto: will not pin threads to cpus. -87: This can lead to significant performance degradation. -87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: @@ -312943,21 +313060,21 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.5%. -87: The balanceable part of the MD step is 45%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.7%. +87: Average load imbalance: 2.5%. +87: The balanceable part of the MD step is 44%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.1%. 87: 87: 87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.018 0.009 197.4 +87: Time: 0.020 0.010 197.1 87: (ns/day) (hour/ns) -87: Performance: 158.813 0.151 -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file +87: Performance: 146.945 0.163 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -312970,11 +313087,6 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -312982,18 +313094,8 @@ 87: determining the Verlet buffer size 87: 87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data -87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -313006,24 +313108,40 @@ 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.5%. -87: The balanceable part of the MD step is 47%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.7%. +87: DLB was turned on during the run due to measured imbalance. +87: Average load imbalance: 4.9%. +87: The balanceable part of the MD step is 46%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 2.2%. +87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 87: 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.061 0.031 199.3 +87: Time: 0.028 0.014 197.1 87: (ns/day) (hour/ns) -87: Performance: 47.933 0.501 +87: Performance: 104.719 0.229 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file @@ -313039,11 +313157,6 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -313051,6 +313164,13 @@ 87: determining the Verlet buffer size 87: 87: +87: There were 3 NOTEs +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -313060,9 +313180,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -313081,24 +313199,22 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.9%. +87: Average load imbalance: 1.7%. 87: The balanceable part of the MD step is 44%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.8%. 87: 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.016 0.008 197.2 +87: Time: 0.037 0.018 198.1 87: (ns/day) (hour/ns) -87: Performance: 180.573 0.133 +87: Performance: 79.499 0.302 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (120 ms) -87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -313109,11 +313225,6 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -313121,6 +313232,17 @@ 87: determining the Verlet buffer size 87: 87: +87: There were 3 NOTEs +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (193 ms) +87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -313130,10 +313252,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process @@ -313151,18 +313269,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.2%. -87: The balanceable part of the MD step is 56%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.2%. +87: Average load imbalance: 1.6%. +87: The balanceable part of the MD step is 55%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.9%. 87: 87: -87: NOTE: 45 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.019 0.010 197.7 +87: Time: 0.065 0.033 199.3 87: (ns/day) (hour/ns) -87: Performance: 151.920 0.158 +87: Performance: 44.962 0.534 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -313173,6 +313291,14 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: +87: NVE simulation: will use the initial temperature of 68.810 K for +87: determining the Verlet buffer size +87: +87: +87: There were 3 NOTEs 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' @@ -313188,15 +313314,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: -87: NVE simulation: will use the initial temperature of 68.810 K for -87: determining the Verlet buffer size -87: -87: -87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -313215,23 +313333,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.8%. -87: The balanceable part of the MD step is 51%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.9%. +87: Average load imbalance: 1.7%. +87: The balanceable part of the MD step is 7%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.1%. 87: 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 59 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 196.5 +87: Time: 0.081 0.060 134.3 87: (ns/day) (hour/ns) -87: Performance: 205.271 0.117 +87: Performance: 24.307 0.987 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -313241,11 +313359,6 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -313253,6 +313366,13 @@ 87: determining the Verlet buffer size 87: 87: +87: There were 3 NOTEs +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -313262,9 +313382,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -313283,23 +313401,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.0%. -87: The balanceable part of the MD step is 44%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.3%. -87: +87: Average load imbalance: 6.3%. +87: The balanceable part of the MD step is 4%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.2%. 87: -87: NOTE: 50 % of the run time was spent communicating energies, +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: NOTE: 60 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.337 0.169 199.9 +87: Time: 0.074 0.053 140.1 87: (ns/day) (hour/ns) -87: Performance: 8.706 2.757 -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriOpened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +87: Performance: 27.778 0.864 +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -87: odicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -87: Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 0 time 0.000 Reading energy frame 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 1 time 0.004 Reading energy frame 16 time 0.016 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Last energy frame read 4 time 0.016 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -313320,20 +313438,20 @@ 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: NVE simulation: will use the initial temperature of 68.810 K for 87: determining the Verlet buffer size 87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -313351,23 +313469,22 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was turned on during the run due to measured imbalance. -87: Average load imbalance: 11.2%. -87: The balanceable part of the MD step is 42%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 4.7%. -87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +87: DLB was off during the run due to low measured imbalance. +87: Average load imbalance: 1.5%. +87: The balanceable part of the MD step is 46%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.7%. 87: 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 61 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.093 0.047 199.6 +87: Time: 0.095 0.065 146.6 87: (ns/day) (hour/ns) -87: Performance: 31.514 0.762 -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +87: Performance: 22.706 1.057 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -313380,6 +313497,14 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: +87: NVE simulation: will use the initial temperature of 68.810 K for +87: determining the Verlet buffer size +87: +87: +87: There were 3 NOTEs 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' @@ -313395,15 +313520,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: -87: NVE simulation: will use the initial temperature of 68.810 K for -87: determining the Verlet buffer size -87: -87: -87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -313421,23 +313538,26 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was turned on during the run due to measured imbalance. -87: Average load imbalance: 11.2%. -87: The balanceable part of the MD step is 41%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 4.6%. -87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +87: DLB was off during the run due to low measured imbalance. +87: Average load imbalance: 12.0%. +87: The balanceable part of the MD step is 3%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.4%. +87: +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 87: +87: NOTE: 1 % of the run time was spent in domain decomposition, +87: 13 % of the run time was spent in pair search, +87: you might want to increase nstlist (this has no effect on accuracy) 87: -87: NOTE: 50 % of the run time was spent communicating energies, +87: NOTE: 51 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.569 0.284 199.9 +87: Time: 0.099 0.071 140.5 87: (ns/day) (hour/ns) -87: Performance: 5.164 4.647 +87: Performance: 20.797 1.154 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -313450,11 +313570,6 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -313463,6 +313578,11 @@ 87: 87: 87: There were 3 NOTEs +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: @@ -313473,7 +313593,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -313491,25 +313611,29 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.6%. -87: The balanceable part of the MD step is 41%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.7%. +87: DLB was turned on during the run due to measured imbalance. +87: Average load imbalance: 6.4%. +87: The balanceable part of the MD step is 45%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 2.9%. +87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 87: 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.016 0.008 198.2 +87: Time: 0.065 0.032 199.2 87: (ns/day) (hour/ns) -87: Performance: 179.460 0.134 +87: Performance: 45.352 0.529 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (564 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (658 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -313520,12 +313644,8 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -313536,9 +313656,10 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -313555,13 +313676,17 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 0 % of the run time was spent in domain decomposition, +87: 16 % of the run time was spent in pair search, +87: you might want to increase nstlist (this has no effect on accuracy) +87: +87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.019 0.009 198.5 +87: Time: 0.105 0.061 172.7 87: (ns/day) (hour/ns) -87: Performance: 157.192 0.153 +87: Performance: 24.223 0.991 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -313572,12 +313697,14 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -313588,9 +313715,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -313607,18 +313732,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 29 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.011 0.005 196.4 +87: Time: 0.064 0.032 199.4 87: (ns/day) (hour/ns) -87: Performance: 274.463 0.087 -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +87: Performance: 46.075 0.521 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 6 time 0.006 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 8 time 0.008 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -313628,12 +313753,22 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +87: COM removal frequency is set to (5). +87: Other settings require a global communication frequency of 2. +87: Note that this will require additional global communication steps, +87: which will reduce performance when using multiple ranks. +87: Consider setting nstcomm to a multiple of 2. +87: +87: +87: There were 3 NOTEs 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -313644,17 +313779,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -87: COM removal frequency is set to (5). -87: Other settings require a global communication frequency of 2. -87: Note that this will require additional global communication steps, -87: which will reduce performance when using multiple ranks. -87: Consider setting nstcomm to a multiple of 2. -87: -87: -87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -313671,18 +313796,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.012 0.006 197.0 +87: Time: 0.052 0.026 198.4 87: (ns/day) (hour/ns) -87: Performance: 246.030 0.098 -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +87: Performance: 56.058 0.428 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 2 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -313693,12 +313818,22 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +87: COM removal frequency is set to (5). +87: Other settings require a global communication frequency of 2. +87: Note that this will require additional global communication steps, +87: which will reduce performance when using multiple ranks. +87: Consider setting nstcomm to a multiple of 2. +87: +87: +87: There were 3 NOTEs 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -313709,17 +313844,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -87: COM removal frequency is set to (5). -87: Other settings require a global communication frequency of 2. -87: Note that this will require additional global communication steps, -87: which will reduce performance when using multiple ranks. -87: Consider setting nstcomm to a multiple of 2. -87: -87: -87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -313736,16 +313861,16 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 61 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.017 0.008 198.2 +87: Time: 0.080 0.050 160.8 87: (ns/day) (hour/ns) -87: Performance: 172.813 0.139 -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +87: Performance: 29.482 0.814 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -313758,12 +313883,22 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +87: COM removal frequency is set to (5). +87: Other settings require a global communication frequency of 2. +87: Note that this will require additional global communication steps, +87: which will reduce performance when using multiple ranks. +87: Consider setting nstcomm to a multiple of 2. +87: +87: +87: There were 3 NOTEs 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -313774,17 +313909,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -87: COM removal frequency is set to (5). -87: Other settings require a global communication frequency of 2. -87: Note that this will require additional global communication steps, -87: which will reduce performance when using multiple ranks. -87: Consider setting nstcomm to a multiple of 2. -87: -87: -87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -313801,16 +313926,16 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 38 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.016 0.008 198.3 +87: Time: 0.071 0.035 199.4 87: (ns/day) (hour/ns) -87: Performance: 184.872 0.130 -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +87: Performance: 41.503 0.578 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -313823,12 +313948,12 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -313849,7 +313974,7 @@ 87: 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -313866,19 +313991,17 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.038 0.019 199.0 +87: Time: 0.021 0.010 197.1 87: (ns/day) (hour/ns) -87: Performance: 77.470 0.310 +87: Performance: 140.444 0.171 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (105 ms) -87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -313895,12 +314018,18 @@ 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs +87: +87: There was 1 WARNING +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (710 ms) +87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -313911,11 +314040,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs -87: -87: There was 1 WARNING -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -313932,13 +314057,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 66 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.018 0.009 198.2 +87: Time: 0.044 0.022 199.0 87: (ns/day) (hour/ns) -87: Performance: 159.775 0.150 +87: Performance: 65.780 0.365 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -313955,12 +314080,16 @@ 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs +87: +87: There was 1 WARNING 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -313971,11 +314100,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs -87: -87: There was 1 WARNING -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -313992,18 +314117,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 62 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.013 0.007 197.8 +87: Time: 0.097 0.049 199.0 87: (ns/day) (hour/ns) -87: Performance: 225.102 0.107 -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file +87: Performance: 30.002 0.800 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.004 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 8 time 0.008 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 8 time 0.008 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 9 time 0.009 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 9 time 0.009 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -314024,7 +314149,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -314035,11 +314159,12 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs 87: 87: There was 1 WARNING -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -314056,18 +314181,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 44 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.013 0.007 197.1 +87: Time: 0.093 0.065 144.6 87: (ns/day) (hour/ns) -87: Performance: 225.783 0.106 -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file +87: Performance: 22.756 1.055 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -314084,12 +314209,16 @@ 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs +87: +87: There was 1 WARNING 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -314100,11 +314229,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs -87: -87: There was 1 WARNING -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -314121,16 +314246,16 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.027 0.014 198.8 +87: Time: 0.036 0.018 198.8 87: (ns/day) (hour/ns) -87: Performance: 108.634 0.221 -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file +87: Performance: 81.369 0.295 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -314149,12 +314274,16 @@ 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs +87: +87: There was 1 WARNING 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -314165,11 +314294,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs -87: -87: There was 1 WARNING -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -314186,13 +314311,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.056 0.028 199.3 +87: Time: 0.037 0.019 198.1 87: (ns/day) (hour/ns) -87: Performance: 52.162 0.460 +87: Performance: 79.324 0.303 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file @@ -314234,7 +314359,7 @@ 87: There were 2 NOTEs 87: 87: There was 1 WARNING -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -314251,18 +314376,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 62 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.015 0.007 197.9 +87: Time: 0.079 0.053 148.2 87: (ns/day) (hour/ns) -87: Performance: 198.182 0.121 +87: Performance: 27.496 0.873 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (106 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (418 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -314274,12 +314399,14 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -314290,9 +314417,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -314309,13 +314434,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.019 0.009 198.2 +87: Time: 0.108 0.054 199.6 87: (ns/day) (hour/ns) -87: Performance: 155.683 0.154 +87: Performance: 27.236 0.881 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -314326,12 +314451,14 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -314342,9 +314469,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -314365,14 +314490,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.017 0.009 198.1 +87: Time: 0.032 0.016 198.0 87: (ns/day) (hour/ns) -87: Performance: 170.897 0.140 +87: Performance: 91.797 0.261 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 6 time 0.006 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 7 time 0.007 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 7 time 0.007 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 9 time 0.009 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -314382,12 +314507,12 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -314400,7 +314525,7 @@ 87: This run will generate roughly 0 Mb of data 87: 87: There were 2 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -314417,18 +314542,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 50 % of the run time was spent communicating energies, +87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.297 0.148 199.9 +87: Time: 0.050 0.025 198.9 87: (ns/day) (hour/ns) -87: Performance: 9.891 2.426 +87: Performance: 57.978 0.414 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 8 time 0.008 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Last energy frame read 4 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -314444,6 +314569,7 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -314453,11 +314579,10 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: 87: There were 2 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: +87: This run will generate roughly 0 Mb of data +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -314474,13 +314599,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 57 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.015 0.007 198.1 +87: Time: 0.185 0.093 199.5 87: (ns/day) (hour/ns) -87: Performance: 198.323 0.121 +87: Performance: 15.814 1.518 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file @@ -314496,12 +314621,14 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -314512,9 +314639,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -314531,16 +314656,20 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 13 % of the run time was spent in domain decomposition, +87: 0 % of the run time was spent in pair search, +87: you might want to increase nstlist (this has no effect on accuracy) +87: +87: NOTE: 53 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.016 0.008 198.3 +87: Time: 0.078 0.047 167.2 87: (ns/day) (hour/ns) -87: Performance: 179.688 0.134 -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file +87: Performance: 31.334 0.766 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -314553,12 +314682,12 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -314571,7 +314700,7 @@ 87: This run will generate roughly 0 Mb of data 87: 87: There were 2 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -314588,18 +314717,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 61 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.015 0.007 198.1 +87: Time: 0.073 0.051 144.3 87: (ns/day) (hour/ns) -87: Performance: 200.042 0.120 +87: Performance: 29.059 0.826 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (220 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (624 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -314611,6 +314740,7 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' @@ -314626,10 +314756,9 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -314646,13 +314775,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 74 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.016 0.008 198.2 +87: Time: 0.089 0.045 199.2 87: (ns/day) (hour/ns) -87: Performance: 181.686 0.132 +87: Performance: 32.965 0.728 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -314663,12 +314792,16 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -314679,10 +314812,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes @@ -314698,18 +314827,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 45 % of the run time was spent communicating energies, +87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.010 0.005 197.3 +87: Time: 0.071 0.036 198.7 87: (ns/day) (hour/ns) -87: Performance: 287.999 0.083 +87: Performance: 40.901 0.587 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.004 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 4 time 0.004 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 6 time 0.006 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 7 time 0.007 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 8 time 0.008 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 8 time 0.008 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -314726,6 +314855,8 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: +87: There were 2 NOTEs +87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -314735,9 +314866,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -314754,18 +314883,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 44 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.011 0.005 197.4 +87: Time: 0.046 0.023 198.9 87: (ns/day) (hour/ns) -87: Performance: 275.266 0.087 +87: Performance: 62.871 0.382 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 8 time 0.008 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -314776,14 +314905,14 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: There were 2 NOTEs 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -314794,7 +314923,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -314811,16 +314940,16 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 58 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.015 0.008 198.1 +87: Time: 0.100 0.068 147.2 87: (ns/day) (hour/ns) -87: Performance: 191.029 0.126 -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +87: Performance: 21.608 1.111 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -314833,12 +314962,14 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -314849,9 +314980,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -314868,16 +314997,16 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 42 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.015 0.008 198.0 +87: Time: 0.117 0.059 199.3 87: (ns/day) (hour/ns) -87: Performance: 193.690 0.124 -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +87: Performance: 24.969 0.961 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -314890,12 +315019,14 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -314906,9 +315037,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -314925,18 +315054,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.018 0.009 198.1 +87: Time: 0.060 0.030 198.9 87: (ns/day) (hour/ns) -87: Performance: 161.009 0.149 -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +87: Performance: 48.410 0.496 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (73 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (505 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -314953,14 +315082,14 @@ 87: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 87: 1 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 3 NOTEs 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: There were 3 NOTEs 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -314971,7 +315100,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -314988,13 +315117,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 56 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.018 0.009 198.5 +87: Time: 0.084 0.047 178.9 87: (ns/day) (hour/ns) -87: Performance: 158.213 0.152 +87: Performance: 31.379 0.765 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -315010,6 +315139,9 @@ 87: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 87: 1 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 3 NOTEs 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' @@ -315025,10 +315157,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -315045,18 +315174,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 38 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.012 0.006 196.2 +87: Time: 0.044 0.022 198.8 87: (ns/day) (hour/ns) -87: Performance: 237.718 0.101 -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +87: Performance: 66.448 0.361 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 6 time 0.006 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 8 time 0.008 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Last energy frame read 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -315097,7 +315226,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -315114,18 +315243,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 59 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.012 0.006 197.7 +87: Time: 0.060 0.030 198.7 87: (ns/day) (hour/ns) -87: Performance: 232.787 0.103 -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +87: Performance: 48.300 0.497 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 0 time 0.000 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 2 time 0.008 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Last energy frame read 4 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -315148,16 +315277,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data -87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 2. @@ -315167,8 +315286,18 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes @@ -315184,16 +315313,16 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 53 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.051 0.026 199.2 +87: Time: 0.031 0.016 197.9 87: (ns/day) (hour/ns) -87: Performance: 57.444 0.418 -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +87: Performance: 94.381 0.254 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -315216,7 +315345,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -315227,6 +315355,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: COM removal frequency is set to (5). @@ -315237,7 +315366,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -315254,13 +315383,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 50 % of the run time was spent communicating energies, +87: NOTE: 52 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.119 0.060 199.8 +87: Time: 0.029 0.015 198.1 87: (ns/day) (hour/ns) -87: Performance: 24.673 0.973 +87: Performance: 100.571 0.239 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file @@ -315281,12 +315410,22 @@ 87: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 87: 1 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +87: COM removal frequency is set to (5). +87: Other settings require a global communication frequency of 2. +87: Note that this will require additional global communication steps, +87: which will reduce performance when using multiple ranks. +87: Consider setting nstcomm to a multiple of 2. +87: +87: +87: There were 4 NOTEs 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -315297,17 +315436,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: -87: COM removal frequency is set to (5). -87: Other settings require a global communication frequency of 2. -87: Note that this will require additional global communication steps, -87: which will reduce performance when using multiple ranks. -87: Consider setting nstcomm to a multiple of 2. -87: -87: -87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -315324,19 +315453,17 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 51 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.016 0.008 198.2 +87: Time: 0.048 0.024 199.0 87: (ns/day) (hour/ns) -87: Performance: 185.432 0.129 +87: Performance: 60.889 0.394 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (153 ms) -87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -315358,12 +315485,18 @@ 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 3 NOTEs +87: +87: There was 1 WARNING +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (294 ms) +87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -315374,11 +315507,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 3 NOTEs -87: -87: There was 1 WARNING -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -315395,13 +315524,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 56 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.016 0.008 198.2 +87: Time: 0.057 0.029 199.1 87: (ns/day) (hour/ns) -87: Performance: 181.712 0.132 +87: Performance: 51.479 0.466 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -315423,16 +315552,18 @@ 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 3 NOTEs 87: 87: There was 1 WARNING +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -315443,8 +315574,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes @@ -315460,18 +315589,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 54 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.013 0.006 197.9 +87: Time: 0.096 0.058 165.6 87: (ns/day) (hour/ns) -87: Performance: 231.123 0.104 -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +87: Performance: 25.446 0.943 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 6 time 0.006 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 6 time 0.006 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 8 time 0.008 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 8 time 0.008 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -315492,12 +315621,16 @@ 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 3 NOTEs +87: +87: There was 1 WARNING 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -315508,11 +315641,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 3 NOTEs -87: -87: There was 1 WARNING -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -315529,18 +315658,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 58 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.011 0.006 197.5 +87: Time: 0.052 0.036 144.4 87: (ns/day) (hour/ns) -87: Performance: 253.538 0.095 +87: Performance: 41.134 0.583 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.004 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 6 time 0.006 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 3 time 0.012 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -315567,7 +315696,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -315578,11 +315706,12 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 3 NOTEs 87: 87: There was 1 WARNING -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -315599,17 +315728,15 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 197.8 +87: Time: 0.054 0.027 199.0 87: (ns/day) (hour/ns) -87: Performance: 212.893 0.113 -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +87: Performance: 53.941 0.445 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -315632,12 +315759,25 @@ 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 3 NOTEs +87: +87: There was 1 WARNING +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 +87: +87: Using 2 MPI processes +87: Using 1 OpenMP thread per MPI process +87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -315649,17 +315789,6 @@ 87: 87: This run will generate roughly 0 Mb of data 87: -87: There were 3 NOTEs -87: -87: There was 1 WARNING -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 -87: -87: Using 2 MPI processes -87: Using 1 OpenMP thread per MPI process -87: -87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. @@ -315669,16 +315798,16 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 55 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 198.1 +87: Time: 0.109 0.066 164.1 87: (ns/day) (hour/ns) -87: Performance: 202.875 0.118 -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +87: Performance: 22.142 1.084 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -315702,12 +315831,16 @@ 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 3 NOTEs +87: +87: There was 1 WARNING 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -315718,11 +315851,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 3 NOTEs -87: -87: There was 1 WARNING -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -315739,18 +315868,22 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 19 % of the run time was spent in domain decomposition, +87: 0 % of the run time was spent in pair search, +87: you might want to increase nstlist (this has no effect on accuracy) +87: +87: NOTE: 42 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 198.2 +87: Time: 0.203 0.111 182.2 87: (ns/day) (hour/ns) -87: Performance: 200.775 0.120 -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +87: Performance: 13.204 1.818 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (72 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (540 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -315767,12 +315900,14 @@ 87: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 87: 1 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 3 NOTEs 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -315783,9 +315918,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -315802,13 +315935,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.016 0.008 198.2 +87: Time: 0.194 0.097 199.8 87: (ns/day) (hour/ns) -87: Performance: 182.926 0.131 +87: Performance: 15.153 1.584 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -315824,12 +315957,14 @@ 87: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 87: 1 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 3 NOTEs 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -315840,9 +315975,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -315859,18 +315992,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.012 0.006 198.0 +87: Time: 0.053 0.027 199.4 87: (ns/day) (hour/ns) -87: Performance: 243.535 0.099 -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file +87: Performance: 55.323 0.434 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.004 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -315885,12 +316018,14 @@ 87: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 87: 1 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 3 NOTEs 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -315901,9 +316036,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -315920,18 +316053,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 57 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.010 0.005 197.8 +87: Time: 0.063 0.042 151.1 87: (ns/day) (hour/ns) -87: Performance: 279.728 0.086 +87: Performance: 35.223 0.681 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -87: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 12 time 0.012 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -315947,12 +316080,14 @@ 87: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 87: 1 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 3 NOTEs 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -315963,9 +316098,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -315982,13 +316115,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 58 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 198.0 +87: Time: 0.103 0.071 144.3 87: (ns/day) (hour/ns) -87: Performance: 210.615 0.114 +87: Performance: 20.607 1.165 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file @@ -316009,12 +316142,14 @@ 87: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 87: 1 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 3 NOTEs 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -316025,9 +316160,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -316044,16 +316177,16 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 64 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 198.0 +87: Time: 0.116 0.076 151.6 87: (ns/day) (hour/ns) -87: Performance: 200.792 0.120 -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file +87: Performance: 19.246 1.247 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -316076,7 +316209,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -316087,9 +316219,10 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -316106,18 +316239,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 52 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.013 0.007 197.8 +87: Time: 0.071 0.036 198.7 87: (ns/day) (hour/ns) -87: Performance: 217.064 0.111 -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file +87: Performance: 41.082 0.584 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (70 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (730 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -316134,12 +316267,12 @@ 87: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 87: 1 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -316152,7 +316285,7 @@ 87: This run will generate roughly 0 Mb of data 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -316169,13 +316302,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.015 0.008 198.2 +87: Time: 0.070 0.035 197.5 87: (ns/day) (hour/ns) -87: Performance: 188.478 0.127 +87: Performance: 41.676 0.576 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -316191,6 +316324,9 @@ 87: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 87: 1 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 3 NOTEs 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' @@ -316198,7 +316334,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: @@ -316207,9 +316342,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -316226,18 +316359,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.011 0.006 197.8 +87: Time: 0.023 0.012 197.5 87: (ns/day) (hour/ns) -87: Performance: 260.369 0.092 -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file +87: Performance: 125.464 0.191 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 11 time 0.011 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 11 time 0.011 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Last energy frame read 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -316252,12 +316385,14 @@ 87: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 87: 1 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 3 NOTEs 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -316268,9 +316403,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -316287,18 +316420,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 64 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.011 0.006 197.8 +87: Time: 0.044 0.023 192.8 87: (ns/day) (hour/ns) -87: Performance: 266.508 0.090 +87: Performance: 64.131 0.374 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -87: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 1 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 3 time 0.012 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -316314,12 +316447,14 @@ 87: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 87: 1 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 3 NOTEs 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -316330,9 +316465,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -316349,13 +316482,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 54 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 198.2 +87: Time: 0.068 0.034 199.2 87: (ns/day) (hour/ns) -87: Performance: 208.237 0.115 +87: Performance: 43.318 0.554 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file @@ -316381,7 +316514,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -316392,9 +316524,10 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -316411,16 +316544,16 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 51 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 198.4 +87: Time: 0.096 0.058 165.7 87: (ns/day) (hour/ns) -87: Performance: 208.657 0.115 -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file +87: Performance: 25.351 0.947 +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriOpened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +87: odicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -316438,12 +316571,12 @@ 87: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 87: 1 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -316456,7 +316589,7 @@ 87: This run will generate roughly 0 Mb of data 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -316473,18 +316606,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 50 % of the run time was spent communicating energies, +87: NOTE: 34 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.099 0.050 199.7 +87: Time: 0.106 0.053 199.5 87: (ns/day) (hour/ns) -87: Performance: 29.616 0.810 -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file +87: Performance: 27.548 0.871 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (111 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (460 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -316496,12 +316629,14 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -316511,10 +316646,8 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: There were 2 NOTEs -87: 87: This run will generate roughly 0 Mb of data -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -316531,13 +316664,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 61 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 198.6 +87: Time: 0.095 0.055 171.8 87: (ns/day) (hour/ns) -87: Performance: 207.379 0.116 +87: Performance: 26.575 0.903 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -316548,12 +316681,14 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -316564,9 +316699,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -316583,18 +316716,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 50 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.012 0.006 198.4 +87: Time: 0.044 0.022 198.6 87: (ns/day) (hour/ns) -87: Performance: 251.401 0.095 -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +87: Performance: 66.531 0.361 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -87: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 8 time 0.008 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 10 time 0.010 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 11 time 0.011 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 6 time 0.006 Reading energy frame 13 time 0.013 Reading energy frame 6 time 0.006 Reading energy frame 13 time 0.013 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -316604,12 +316737,22 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +87: COM removal frequency is set to (5). +87: Other settings require a global communication frequency of 4. +87: Note that this will require additional global communication steps, +87: which will reduce performance when using multiple ranks. +87: Consider setting nstcomm to a multiple of 4. +87: +87: +87: There were 3 NOTEs 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -316620,17 +316763,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -87: COM removal frequency is set to (5). -87: Other settings require a global communication frequency of 4. -87: Note that this will require additional global communication steps, -87: which will reduce performance when using multiple ranks. -87: Consider setting nstcomm to a multiple of 4. -87: -87: -87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -316647,18 +316780,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.010 0.005 198.0 +87: Time: 0.048 0.024 198.6 87: (ns/day) (hour/ns) -87: Performance: 283.676 0.085 -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +87: Performance: 61.235 0.392 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Last energy frame read 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -316669,12 +316802,22 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +87: COM removal frequency is set to (5). +87: Other settings require a global communication frequency of 100. +87: Note that this will require additional global communication steps, +87: which will reduce performance when using multiple ranks. +87: Consider setting nstcomm to a multiple of 100. +87: +87: +87: There were 3 NOTEs 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -316684,18 +316827,8 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -87: COM removal frequency is set to (5). -87: Other settings require a global communication frequency of 100. -87: Note that this will require additional global communication steps, -87: which will reduce performance when using multiple ranks. -87: Consider setting nstcomm to a multiple of 100. -87: -87: -87: There were 3 NOTEs -87: 87: This run will generate roughly 0 Mb of data -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -316712,16 +316845,16 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 54 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.015 0.007 198.7 +87: Time: 0.114 0.057 198.4 87: (ns/day) (hour/ns) -87: Performance: 200.149 0.120 -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +87: Performance: 25.629 0.936 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -316734,12 +316867,22 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +87: COM removal frequency is set to (5). +87: Other settings require a global communication frequency of 100. +87: Note that this will require additional global communication steps, +87: which will reduce performance when using multiple ranks. +87: Consider setting nstcomm to a multiple of 100. +87: +87: +87: There were 3 NOTEs 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -316750,17 +316893,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -87: COM removal frequency is set to (5). -87: Other settings require a global communication frequency of 100. -87: Note that this will require additional global communication steps, -87: which will reduce performance when using multiple ranks. -87: Consider setting nstcomm to a multiple of 100. -87: -87: -87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -316777,16 +316910,16 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 52 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.017 0.008 198.6 +87: Time: 0.067 0.045 147.3 87: (ns/day) (hour/ns) -87: Performance: 175.957 0.136 -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +87: Performance: 32.457 0.739 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -316799,12 +316932,22 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +87: COM removal frequency is set to (5). +87: Other settings require a global communication frequency of 100. +87: Note that this will require additional global communication steps, +87: which will reduce performance when using multiple ranks. +87: Consider setting nstcomm to a multiple of 100. +87: +87: +87: There were 3 NOTEs 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -316815,17 +316958,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -87: COM removal frequency is set to (5). -87: Other settings require a global communication frequency of 100. -87: Note that this will require additional global communication steps, -87: which will reduce performance when using multiple ranks. -87: Consider setting nstcomm to a multiple of 100. -87: -87: -87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -316842,19 +316975,17 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 54 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.013 0.006 198.4 +87: Time: 0.047 0.024 198.6 87: (ns/day) (hour/ns) -87: Performance: 231.297 0.104 -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +87: Performance: 62.166 0.386 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (68 ms) -87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -316871,12 +317002,18 @@ 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs +87: +87: There was 1 WARNING +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (528 ms) +87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -316887,11 +317024,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs -87: -87: There was 1 WARNING -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -316908,13 +317041,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 51 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.015 0.008 198.7 +87: Time: 0.044 0.022 198.8 87: (ns/day) (hour/ns) -87: Performance: 190.156 0.126 +87: Performance: 66.597 0.360 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -316931,12 +317064,16 @@ 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs +87: +87: There was 1 WARNING 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -316947,11 +317084,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs -87: -87: There was 1 WARNING -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -316968,18 +317101,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 63 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.011 0.006 197.8 +87: Time: 0.074 0.047 157.8 87: (ns/day) (hour/ns) -87: Performance: 263.628 0.091 -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file +87: Performance: 31.442 0.763 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 11 time 0.011 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 11 time 0.011 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -316995,12 +317128,16 @@ 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs +87: +87: There was 1 WARNING 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -317011,11 +317148,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs -87: -87: There was 1 WARNING -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -317032,18 +317165,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 43 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.010 0.005 197.8 +87: Time: 0.066 0.034 197.9 87: (ns/day) (hour/ns) -87: Performance: 300.759 0.080 +87: Performance: 43.730 0.549 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -317060,12 +317193,16 @@ 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs +87: +87: There was 1 WARNING 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -317076,11 +317213,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs -87: -87: There was 1 WARNING -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -317097,16 +317230,16 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 30 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.015 0.007 198.4 +87: Time: 0.043 0.022 198.4 87: (ns/day) (hour/ns) -87: Performance: 197.373 0.122 -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file +87: Performance: 67.499 0.356 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -317125,12 +317258,16 @@ 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs +87: +87: There was 1 WARNING 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -317141,11 +317278,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs -87: -87: There was 1 WARNING -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -317162,16 +317295,16 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 52 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.013 0.007 198.3 +87: Time: 0.067 0.034 199.2 87: (ns/day) (hour/ns) -87: Performance: 223.433 0.107 -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file +87: Performance: 43.628 0.550 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -317190,27 +317323,12 @@ 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs 87: 87: There was 1 WARNING -87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -317224,22 +317342,41 @@ 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. +87: Generated 1 of the 1 non-bonded parameter combinations 87: -87: Writing final coordinates. +87: Excluding 1 bonded neighbours molecule type 'Argon' 87: -87: NOTE: 48 % of the run time was spent communicating energies, -87: you might want to increase some nst* mdp options +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: -87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 198.4 -87: (ns/day) (hour/ns) -87: Performance: 206.430 0.116 -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (68 ms) -87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data +87: +87: Writing final coordinates. +87: +87: NOTE: 19 % of the run time was spent in domain decomposition, +87: 0 % of the run time was spent in pair search, +87: you might want to increase nstlist (this has no effect on accuracy) +87: +87: NOTE: 40 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: +87: Core t (s) Wall t (s) (%) +87: Time: 0.075 0.037 199.4 +87: (ns/day) (hour/ns) +87: Performance: 39.195 0.612 +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (356 ms) +87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -317250,12 +317387,14 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -317266,9 +317405,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -317285,13 +317422,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.015 0.008 198.1 +87: Time: 0.082 0.041 199.5 87: (ns/day) (hour/ns) -87: Performance: 191.234 0.126 +87: Performance: 35.615 0.674 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -317302,6 +317439,9 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' @@ -317317,10 +317457,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: There were 2 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -317337,18 +317474,22 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 13 % of the run time was spent in domain decomposition, +87: 0 % of the run time was spent in pair search, +87: you might want to increase nstlist (this has no effect on accuracy) +87: 87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.011 0.005 198.0 +87: Time: 0.276 0.138 199.8 87: (ns/day) (hour/ns) -87: Performance: 271.487 0.088 -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file +87: Performance: 10.652 2.253 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 12 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 11 time 0.011 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -317363,6 +317504,9 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -317373,10 +317517,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: There were 2 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -317393,18 +317534,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 68 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.011 0.006 198.4 +87: Time: 0.071 0.052 137.3 87: (ns/day) (hour/ns) -87: Performance: 260.512 0.092 +87: Performance: 28.336 0.847 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -317415,12 +317556,14 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -317428,12 +317571,10 @@ 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: -87: -87: There were 2 NOTEs 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -317450,13 +317591,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 57 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.013 0.007 198.4 +87: Time: 0.067 0.048 141.0 87: (ns/day) (hour/ns) -87: Performance: 223.178 0.108 +87: Performance: 30.739 0.781 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file @@ -317472,12 +317613,14 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -317488,9 +317631,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -317507,13 +317648,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 38 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.030 0.015 199.2 +87: Time: 0.115 0.075 154.3 87: (ns/day) (hour/ns) -87: Performance: 98.431 0.244 +87: Performance: 19.692 1.219 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file @@ -317529,12 +317670,14 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -317545,9 +317688,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -317564,18 +317705,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 33 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.025 0.013 198.1 +87: Time: 0.100 0.050 199.4 87: (ns/day) (hour/ns) -87: Performance: 116.534 0.206 -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file +87: Performance: 29.347 0.818 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (85 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (783 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -317587,12 +317728,14 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -317602,10 +317745,8 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: There were 2 NOTEs -87: 87: This run will generate roughly 0 Mb of data -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -317622,13 +317763,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 50 % of the run time was spent communicating energies, +87: NOTE: 42 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.294 0.147 199.9 +87: Time: 0.083 0.042 199.4 87: (ns/day) (hour/ns) -87: Performance: 9.979 2.405 +87: Performance: 35.295 0.680 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -317644,7 +317785,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -317655,9 +317795,10 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -317674,18 +317815,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 63 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.059 0.029 199.5 +87: Time: 0.060 0.033 185.5 87: (ns/day) (hour/ns) -87: Performance: 49.912 0.481 -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file +87: Performance: 45.144 0.532 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -87: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 0 time 0.000 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 0 time 0.000 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Last energy frame read 16 time 0.016 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -317695,12 +317836,14 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -317711,9 +317854,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -317730,18 +317871,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 54 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.011 0.006 197.9 +87: Time: 0.087 0.049 176.6 87: (ns/day) (hour/ns) -87: Performance: 262.399 0.091 +87: Performance: 29.881 0.803 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -317752,12 +317893,14 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -317768,9 +317911,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -317787,16 +317928,16 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 58 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.016 0.008 198.6 +87: Time: 0.030 0.015 197.7 87: (ns/day) (hour/ns) -87: Performance: 183.684 0.131 -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file +87: Performance: 98.217 0.244 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -317809,12 +317950,14 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -317825,9 +317968,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -317844,16 +317985,20 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 20 % of the run time was spent in domain decomposition, +87: 0 % of the run time was spent in pair search, +87: you might want to increase nstlist (this has no effect on accuracy) +87: +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 198.4 +87: Time: 0.041 0.020 197.7 87: (ns/day) (hour/ns) -87: Performance: 209.256 0.115 -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file +87: Performance: 71.658 0.335 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -317866,12 +318011,14 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -317882,9 +318029,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -317901,18 +318046,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.015 0.008 198.4 +87: Time: 0.052 0.026 198.9 87: (ns/day) (hour/ns) -87: Performance: 195.364 0.123 +87: Performance: 55.823 0.430 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (236 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (440 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -317924,11 +318069,6 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -317936,6 +318076,13 @@ 87: determining the Verlet buffer size 87: 87: +87: There were 3 NOTEs +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -317944,10 +318091,8 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: There were 3 NOTEs -87: 87: This run will generate roughly 0 Mb of data -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -317966,18 +318111,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.8%. -87: The balanceable part of the MD step is 58%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.5%. +87: Average load imbalance: 2.5%. +87: The balanceable part of the MD step is 5%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.1%. 87: 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 50 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.016 0.008 197.1 +87: Time: 0.107 0.054 198.9 87: (ns/day) (hour/ns) -87: Performance: 181.549 0.132 +87: Performance: 27.427 0.875 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -317988,11 +318133,6 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -318000,6 +318140,13 @@ 87: determining the Verlet buffer size 87: 87: +87: There were 3 NOTEs +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -318009,9 +318156,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -318030,23 +318175,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.6%. -87: The balanceable part of the MD step is 55%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.3%. +87: Average load imbalance: 3.0%. +87: The balanceable part of the MD step is 58%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.8%. 87: 87: -87: NOTE: 43 % of the run time was spent communicating energies, +87: NOTE: 50 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.012 0.006 195.8 +87: Time: 0.061 0.031 198.2 87: (ns/day) (hour/ns) -87: Performance: 241.891 0.099 -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file +87: Performance: 47.730 0.503 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -318056,13 +318201,6 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -318070,14 +318208,6 @@ 87: determining the Verlet buffer size 87: 87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data -87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 4. @@ -318087,7 +318217,22 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -318106,24 +318251,19 @@ 87: 87: Dynamic load balancing report: 87: DLB was turned on during the run due to measured imbalance. -87: Average load imbalance: 13.9%. -87: The balanceable part of the MD step is 44%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 6.1%. +87: Average load imbalance: 5.3%. +87: The balanceable part of the MD step is 47%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 2.5%. 87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 87: -87: NOTE: 6.1 % of the available CPU time was lost due to load imbalance -87: in the domain decomposition. -87: You can consider manually changing the decomposition (option -dd); -87: e.g. by using fewer domains along the box dimension in which there is -87: considerable inhomogeneity in the simulated system. 87: -87: NOTE: 41 % of the run time was spent communicating energies, +87: NOTE: 65 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.009 0.005 195.0 +87: Time: 0.093 0.051 182.6 87: (ns/day) (hour/ns) -87: Performance: 311.550 0.077 +87: Performance: 28.737 0.835 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file @@ -318139,6 +318279,12 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: +87: NVE simulation: will use the initial temperature of 68.810 K for +87: determining the Verlet buffer size +87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' @@ -318148,12 +318294,6 @@ 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: -87: NVE simulation: will use the initial temperature of 68.810 K for -87: determining the Verlet buffer size -87: 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: @@ -318170,7 +318310,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -318189,18 +318329,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.7%. -87: The balanceable part of the MD step is 46%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.8%. +87: Average load imbalance: 2.4%. +87: The balanceable part of the MD step is 45%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.1%. 87: 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.018 0.009 197.3 +87: Time: 0.064 0.032 198.4 87: (ns/day) (hour/ns) -87: Performance: 158.576 0.151 +87: Performance: 45.403 0.529 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file @@ -318216,11 +318356,6 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -318228,16 +318363,6 @@ 87: determining the Verlet buffer size 87: 87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data -87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 100. @@ -318247,7 +318372,22 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -318265,19 +318405,25 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.9%. -87: The balanceable part of the MD step is 48%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.9%. +87: DLB was turned on during the run due to measured imbalance. +87: Average load imbalance: 87.7%. +87: The balanceable part of the MD step is 22%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 19.3%. +87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 87: +87: NOTE: 19.3 % of the available CPU time was lost due to load imbalance +87: in the domain decomposition. +87: You can consider manually changing the decomposition (option -dd); +87: e.g. by using fewer domains along the box dimension in which there is +87: considerable inhomogeneity in the simulated system. 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 42 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.019 0.009 197.2 +87: Time: 0.140 0.071 197.8 87: (ns/day) (hour/ns) -87: Performance: 154.744 0.155 +87: Performance: 20.809 1.153 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file @@ -318298,12 +318444,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: -87: NVE simulation: will use the initial temperature of 68.810 K for -87: determining the Verlet buffer size -87: 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: @@ -318314,6 +318454,12 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: +87: NVE simulation: will use the initial temperature of 68.810 K for +87: determining the Verlet buffer size +87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 87: COM removal frequency is set to (5). @@ -318324,7 +318470,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -318342,24 +318488,25 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.3%. -87: The balanceable part of the MD step is 46%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.6%. +87: DLB was turned on during the run due to measured imbalance. +87: Average load imbalance: 9.8%. +87: The balanceable part of the MD step is 39%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 3.8%. +87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 87: 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 39 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.018 0.009 197.2 +87: Time: 0.102 0.051 198.9 87: (ns/day) (hour/ns) -87: Performance: 156.615 0.153 +87: Performance: 28.665 0.837 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (76 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (475 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -318377,11 +318524,6 @@ 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -318392,17 +318534,7 @@ 87: There were 3 NOTEs 87: 87: There was 1 WARNING -87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -318415,24 +318547,39 @@ 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.9%. -87: The balanceable part of the MD step is 60%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.5%. +87: Average load imbalance: 2.6%. +87: The balanceable part of the MD step is 54%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.4%. 87: 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 32 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.018 0.009 197.2 +87: Time: 0.122 0.061 199.2 87: (ns/day) (hour/ns) -87: Performance: 163.283 0.147 +87: Performance: 23.991 1.000 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -318449,11 +318596,6 @@ 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -318461,6 +318603,17 @@ 87: determining the Verlet buffer size 87: 87: +87: There were 3 NOTEs +87: +87: There was 1 WARNING +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -318470,12 +318623,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 3 NOTEs -87: -87: There was 1 WARNING -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process @@ -318493,23 +318640,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.5%. -87: The balanceable part of the MD step is 54%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.8%. +87: Average load imbalance: 3.1%. +87: The balanceable part of the MD step is 59%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.8%. 87: 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 58 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.016 0.008 196.9 +87: Time: 0.110 0.056 197.2 87: (ns/day) (hour/ns) -87: Performance: 184.074 0.130 +87: Performance: 26.349 0.911 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Last energy frame read 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -318525,17 +318672,17 @@ 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 87: NVE simulation: will use the initial temperature of 68.810 K for 87: determining the Verlet buffer size 87: +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: @@ -318550,7 +318697,7 @@ 87: There were 3 NOTEs 87: 87: There was 1 WARNING -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -318568,24 +318715,25 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.4%. -87: The balanceable part of the MD step is 52%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.7%. +87: DLB was turned on during the run due to measured imbalance. +87: Average load imbalance: 4.8%. +87: The balanceable part of the MD step is 47%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 2.2%. +87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 87: 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 30 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.018 0.009 197.2 +87: Time: 0.107 0.054 198.9 87: (ns/day) (hour/ns) -87: Performance: 161.300 0.149 +87: Performance: 27.300 0.879 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -87: Reading energy frame 1 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 2 time 0.008 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Last energy frame read 4 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -318607,12 +318755,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: -87: NVE simulation: will use the initial temperature of 68.810 K for -87: determining the Verlet buffer size -87: 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: @@ -318623,11 +318765,17 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: +87: NVE simulation: will use the initial temperature of 68.810 K for +87: determining the Verlet buffer size +87: 87: 87: There were 3 NOTEs 87: 87: There was 1 WARNING -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -318646,18 +318794,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.3%. -87: The balanceable part of the MD step is 49%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.7%. +87: Average load imbalance: 3.5%. +87: The balanceable part of the MD step is 52%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.8%. 87: 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 58 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.018 0.009 197.2 +87: Time: 0.112 0.056 198.3 87: (ns/day) (hour/ns) -87: Performance: 157.558 0.152 +87: Performance: 26.093 0.920 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file @@ -318679,11 +318827,6 @@ 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -318691,6 +318834,15 @@ 87: determining the Verlet buffer size 87: 87: +87: There were 3 NOTEs +87: +87: There was 1 WARNING +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -318700,11 +318852,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 3 NOTEs -87: -87: There was 1 WARNING -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -318723,20 +318871,20 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.4%. -87: The balanceable part of the MD step is 53%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.7%. +87: Average load imbalance: 3.6%. +87: The balanceable part of the MD step is 3%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.1%. 87: +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 72 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.020 0.010 197.0 +87: Time: 0.176 0.107 163.8 87: (ns/day) (hour/ns) -87: Performance: 144.118 0.167 -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file +87: Performance: 13.699 1.752 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 87: @@ -318756,11 +318904,6 @@ 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -318771,6 +318914,11 @@ 87: There were 3 NOTEs 87: 87: There was 1 WARNING +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: @@ -318781,7 +318929,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -318799,24 +318947,30 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.8%. -87: The balanceable part of the MD step is 52%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.4%. +87: DLB was turned on during the run due to measured imbalance. +87: Average load imbalance: 18.3%. +87: The balanceable part of the MD step is 37%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 6.7%. +87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 87: +87: NOTE: 6.7 % of the available CPU time was lost due to load imbalance +87: in the domain decomposition. +87: You can consider manually changing the decomposition (option -dd); +87: e.g. by using fewer domains along the box dimension in which there is +87: considerable inhomogeneity in the simulated system. 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 54 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.022 0.011 196.3 +87: Time: 0.141 0.071 199.0 87: (ns/day) (hour/ns) -87: Performance: 134.069 0.179 +87: Performance: 20.669 1.161 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (86 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (675 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -318828,6 +318982,14 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: +87: NVE simulation: will use the initial temperature of 68.810 K for +87: determining the Verlet buffer size +87: +87: +87: There were 3 NOTEs 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' @@ -318843,15 +319005,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: -87: NVE simulation: will use the initial temperature of 68.810 K for -87: determining the Verlet buffer size -87: -87: -87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -318870,18 +319024,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.6%. -87: The balanceable part of the MD step is 56%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.5%. +87: Average load imbalance: 1.2%. +87: The balanceable part of the MD step is 8%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.1%. 87: 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 41 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.019 0.010 197.0 +87: Time: 0.131 0.066 198.8 87: (ns/day) (hour/ns) -87: Performance: 150.068 0.160 +87: Performance: 22.330 1.075 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -318892,11 +319046,6 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -318905,6 +319054,11 @@ 87: 87: 87: There were 3 NOTEs +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: @@ -318915,7 +319069,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -318934,24 +319088,29 @@ 87: 87: Dynamic load balancing report: 87: DLB was turned on during the run due to measured imbalance. -87: Average load imbalance: 5.8%. -87: The balanceable part of the MD step is 51%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 3.0%. +87: Average load imbalance: 25.4%. +87: The balanceable part of the MD step is 30%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 7.6%. 87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 87: +87: NOTE: 7.6 % of the available CPU time was lost due to load imbalance +87: in the domain decomposition. +87: You can consider manually changing the decomposition (option -dd); +87: e.g. by using fewer domains along the box dimension in which there is +87: considerable inhomogeneity in the simulated system. 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 62 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.018 0.009 197.2 +87: Time: 0.246 0.124 199.2 87: (ns/day) (hour/ns) -87: Performance: 164.011 0.146 +87: Performance: 11.872 2.022 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -318961,11 +319120,6 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -318973,6 +319127,13 @@ 87: determining the Verlet buffer size 87: 87: +87: There were 3 NOTEs +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -318982,9 +319143,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -319003,23 +319162,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.5%. -87: The balanceable part of the MD step is 52%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.8%. +87: Average load imbalance: 2.7%. +87: The balanceable part of the MD step is 55%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.5%. 87: 87: -87: NOTE: 45 % of the run time was spent communicating energies, +87: NOTE: 29 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 196.5 +87: Time: 0.095 0.048 198.8 87: (ns/day) (hour/ns) -87: Performance: 200.910 0.119 +87: Performance: 30.678 0.782 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -319030,11 +319189,6 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -319042,6 +319196,13 @@ 87: determining the Verlet buffer size 87: 87: +87: There were 3 NOTEs +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -319051,9 +319212,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -319072,18 +319231,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.8%. -87: The balanceable part of the MD step is 48%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.9%. +87: Average load imbalance: 2.5%. +87: The balanceable part of the MD step is 1%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.0%. 87: 87: -87: NOTE: 45 % of the run time was spent communicating energies, +87: NOTE: 70 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.017 0.009 196.7 +87: Time: 0.272 0.150 182.0 87: (ns/day) (hour/ns) -87: Performance: 170.736 0.141 +87: Performance: 9.815 2.445 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file @@ -319099,11 +319258,6 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -319111,6 +319265,13 @@ 87: determining the Verlet buffer size 87: 87: +87: There were 3 NOTEs +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -319120,9 +319281,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -319140,20 +319299,19 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was turned on during the run due to measured imbalance. -87: Average load imbalance: 4.3%. -87: The balanceable part of the MD step is 49%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 2.1%. -87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +87: DLB was off during the run due to low measured imbalance. +87: Average load imbalance: 0.4%. +87: The balanceable part of the MD step is 4%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.0%. 87: 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 57 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.019 0.010 197.2 +87: Time: 0.131 0.066 198.3 87: (ns/day) (hour/ns) -87: Performance: 153.894 0.156 +87: Performance: 22.299 1.076 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file @@ -319169,17 +319327,17 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 87: NVE simulation: will use the initial temperature of 68.810 K for 87: determining the Verlet buffer size 87: +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: @@ -319192,7 +319350,7 @@ 87: This run will generate roughly 0 Mb of data 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -319211,23 +319369,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.7%. -87: The balanceable part of the MD step is 51%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.8%. +87: Average load imbalance: 0.9%. +87: The balanceable part of the MD step is 55%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.5%. 87: 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 66 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.019 0.010 197.3 +87: Time: 0.134 0.068 198.3 87: (ns/day) (hour/ns) -87: Performance: 153.072 0.157 +87: Performance: 21.691 1.106 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (83 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (743 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -319239,12 +319397,16 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -319255,10 +319417,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes @@ -319275,9 +319433,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.019 0.010 197.3 +87: Time: 0.123 0.062 198.8 87: (ns/day) (hour/ns) -87: Performance: 151.714 0.158 +87: Performance: 23.655 1.015 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -319288,12 +319446,14 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -319304,9 +319464,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -319324,14 +319482,14 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.012 0.006 195.7 +87: Time: 0.146 0.073 198.6 87: (ns/day) (hour/ns) -87: Performance: 232.173 0.103 -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file +87: Performance: 20.000 1.200 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -319341,12 +319499,22 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: +87: COM removal frequency is set to (5). +87: Other settings require a global communication frequency of 2. +87: Note that this will require additional global communication steps, +87: which will reduce performance when using multiple ranks. +87: Consider setting nstcomm to a multiple of 2. +87: +87: +87: There were 3 NOTEs 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -319357,17 +319525,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: -87: COM removal frequency is set to (5). -87: Other settings require a global communication frequency of 2. -87: Note that this will require additional global communication steps, -87: which will reduce performance when using multiple ranks. -87: Consider setting nstcomm to a multiple of 2. -87: -87: -87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -319384,15 +319542,18 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 47 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.011 0.006 194.7 +87: Time: 0.293 0.147 199.3 87: (ns/day) (hour/ns) -87: Performance: 255.679 0.094 +87: Performance: 9.982 2.404 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 4 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -319403,12 +319564,24 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: +87: COM removal frequency is set to (5). +87: Other settings require a global communication frequency of 2. +87: Note that this will require additional global communication steps, +87: which will reduce performance when using multiple ranks. +87: Consider setting nstcomm to a multiple of 2. +87: +87: +87: There were 3 NOTEs +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -319419,18 +319592,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: -87: COM removal frequency is set to (5). -87: Other settings require a global communication frequency of 2. -87: Note that this will require additional global communication steps, -87: which will reduce performance when using multiple ranks. -87: Consider setting nstcomm to a multiple of 2. -87: -87: -87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes @@ -319446,10 +319607,13 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 39 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.017 0.009 196.3 +87: Time: 0.160 0.101 157.6 87: (ns/day) (hour/ns) -87: Performance: 172.175 0.139 +87: Performance: 14.483 1.657 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file @@ -319465,12 +319629,22 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: +87: COM removal frequency is set to (5). +87: Other settings require a global communication frequency of 2. +87: Note that this will require additional global communication steps, +87: which will reduce performance when using multiple ranks. +87: Consider setting nstcomm to a multiple of 2. +87: +87: +87: There were 3 NOTEs 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -319481,17 +319655,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: -87: COM removal frequency is set to (5). -87: Other settings require a global communication frequency of 2. -87: Note that this will require additional global communication steps, -87: which will reduce performance when using multiple ranks. -87: Consider setting nstcomm to a multiple of 2. -87: -87: -87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -319508,10 +319672,13 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 9 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.017 0.008 196.6 +87: Time: 0.186 0.093 199.0 87: (ns/day) (hour/ns) -87: Performance: 174.645 0.137 +87: Performance: 15.748 1.524 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file @@ -319534,7 +319701,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: @@ -319543,6 +319709,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 87: COM removal frequency is set to (5). @@ -319553,7 +319720,7 @@ 87: 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -319570,16 +319737,38 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 14 % of the run time was spent in domain decomposition, +87: 0 % of the run time was spent in pair search, +87: you might want to increase nstlist (this has no effect on accuracy) +87: +87: NOTE: 9 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.018 0.009 197.0 +87: Time: 0.223 0.112 199.5 87: (ns/day) (hour/ns) -87: Performance: 161.727 0.148 +87: Performance: 13.162 1.823 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (78 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (852 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -319596,27 +319785,12 @@ 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs 87: 87: There was 1 WARNING -87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -319633,10 +319807,13 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 42 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.023 0.012 197.5 +87: Time: 0.220 0.110 199.4 87: (ns/day) (hour/ns) -87: Performance: 126.022 0.190 +87: Performance: 13.334 1.800 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -319653,12 +319830,16 @@ 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs +87: +87: There was 1 WARNING 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -319669,11 +319850,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs -87: -87: There was 1 WARNING -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -319690,15 +319867,18 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 13 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.016 0.008 196.1 +87: Time: 0.122 0.062 198.0 87: (ns/day) (hour/ns) -87: Performance: 178.273 0.135 +87: Performance: 23.847 1.006 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_Peri Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 odicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 7 time 0.007 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 7 time 0.007 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 9 time 0.009 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 9 time 0.009 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Last energy frame read 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -319717,14 +319897,14 @@ 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs 87: 87: There was 1 WARNING 87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -319734,7 +319914,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -319751,15 +319931,18 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 27 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.013 0.007 195.5 +87: Time: 0.123 0.062 198.8 87: (ns/day) (hour/ns) -87: Performance: 221.656 0.108 -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file +87: Performance: 23.684 1.013 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -87: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 3 time 0.012 Last energy frame read 4 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -319781,11 +319964,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: There were 2 NOTEs -87: -87: There was 1 WARNING 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -319796,7 +319974,12 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs +87: +87: There was 1 WARNING +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -319814,12 +319997,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.019 0.010 196.7 +87: Time: 0.102 0.052 198.7 87: (ns/day) (hour/ns) -87: Performance: 153.890 0.156 +87: Performance: 28.488 0.842 +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriOpened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file -87: odicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -319838,12 +320021,18 @@ 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs +87: +87: There was 1 WARNING +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -319854,12 +320043,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs -87: -87: There was 1 WARNING -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes @@ -319876,12 +320059,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.025 0.013 196.7 +87: Time: 0.421 0.211 199.7 87: (ns/day) (hour/ns) -87: Performance: 115.698 0.207 -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file +87: Performance: 6.971 3.443 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -319905,7 +320088,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -319916,11 +320098,12 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs 87: 87: There was 1 WARNING -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -319937,15 +320120,18 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 9 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.018 0.009 195.1 +87: Time: 0.102 0.052 198.7 87: (ns/day) (hour/ns) -87: Performance: 158.354 0.152 +87: Performance: 28.502 0.842 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (89 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (850 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -319957,12 +320143,16 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -319973,10 +320163,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes @@ -319993,9 +320179,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.023 0.012 196.9 +87: Time: 0.116 0.058 199.0 87: (ns/day) (hour/ns) -87: Performance: 125.223 0.192 +87: Performance: 25.282 0.949 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -320006,14 +320192,14 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: There were 2 NOTEs 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -320024,7 +320210,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -320041,15 +320227,18 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 44 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.019 0.010 194.9 +87: Time: 0.229 0.133 172.4 87: (ns/day) (hour/ns) -87: Performance: 151.520 0.158 +87: Performance: 11.079 2.166 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file -87: Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -87: Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -320059,12 +320248,16 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -320075,10 +320268,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes @@ -320095,13 +320284,13 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.015 0.008 195.7 +87: Time: 0.069 0.035 198.5 87: (ns/day) (hour/ns) -87: Performance: 193.155 0.124 +87: Performance: 42.007 0.571 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file -87: Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -320113,12 +320302,14 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -320129,9 +320320,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -320148,10 +320337,13 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 25 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.021 0.011 196.6 +87: Time: 0.212 0.120 177.4 87: (ns/day) (hour/ns) -87: Performance: 137.951 0.174 +87: Performance: 12.281 1.954 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file @@ -320167,12 +320359,14 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -320183,9 +320377,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -320203,9 +320395,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.018 0.009 195.9 +87: Time: 0.094 0.047 198.8 87: (ns/day) (hour/ns) -87: Performance: 155.618 0.154 +87: Performance: 31.010 0.774 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file @@ -320221,14 +320413,14 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: There were 2 NOTEs 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -320239,7 +320431,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -320256,15 +320448,19 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 19 % of the run time was spent in domain decomposition, +87: 0 % of the run time was spent in pair search, +87: you might want to increase nstlist (this has no effect on accuracy) +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.021 0.011 196.1 +87: Time: 0.194 0.097 199.3 87: (ns/day) (hour/ns) -87: Performance: 137.384 0.175 +87: Performance: 15.126 1.587 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (93 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (733 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -320276,14 +320472,14 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: There were 2 NOTEs 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -320294,7 +320490,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -320312,9 +320508,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.115 0.058 199.3 +87: Time: 0.111 0.056 197.9 87: (ns/day) (hour/ns) -87: Performance: 25.408 0.945 +87: Performance: 26.294 0.913 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -320325,13 +320521,13 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: There were 2 NOTEs 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K @@ -320343,7 +320539,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -320360,15 +320556,19 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 14 % of the run time was spent in domain decomposition, +87: 0 % of the run time was spent in pair search, +87: you might want to increase nstlist (this has no effect on accuracy) +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.015 0.008 195.7 +87: Time: 0.087 0.044 198.8 87: (ns/day) (hour/ns) -87: Performance: 194.574 0.123 +87: Performance: 33.677 0.713 +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -320378,11 +320578,6 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -320394,6 +320589,11 @@ 87: 87: 87: There were 3 NOTEs +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -320404,7 +320604,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -320422,14 +320622,14 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.016 0.008 196.1 +87: Time: 0.107 0.054 198.9 87: (ns/day) (hour/ns) -87: Performance: 181.838 0.132 +87: Performance: 27.297 0.879 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file -87: Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -320440,12 +320640,24 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: +87: COM removal frequency is set to (5). +87: Other settings require a global communication frequency of 2. +87: Note that this will require additional global communication steps, +87: which will reduce performance when using multiple ranks. +87: Consider setting nstcomm to a multiple of 2. +87: +87: +87: There were 3 NOTEs +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -320456,18 +320668,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: -87: COM removal frequency is set to (5). -87: Other settings require a global communication frequency of 2. -87: Note that this will require additional global communication steps, -87: which will reduce performance when using multiple ranks. -87: Consider setting nstcomm to a multiple of 2. -87: -87: -87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes @@ -320483,10 +320683,13 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 42 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.019 0.010 196.5 +87: Time: 0.189 0.116 162.9 87: (ns/day) (hour/ns) -87: Performance: 148.109 0.162 +87: Performance: 12.680 1.893 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file @@ -320502,6 +320705,7 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' @@ -320517,7 +320721,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 87: COM removal frequency is set to (5). @@ -320528,7 +320731,7 @@ 87: 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -320545,10 +320748,13 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 43 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.019 0.010 196.3 +87: Time: 0.318 0.159 199.6 87: (ns/day) (hour/ns) -87: Performance: 151.180 0.159 +87: Performance: 9.228 2.601 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file @@ -320590,7 +320796,7 @@ 87: 87: 87: There were 3 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -320608,14 +320814,14 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.020 0.010 196.5 +87: Time: 0.108 0.055 198.0 87: (ns/day) (hour/ns) -87: Performance: 147.347 0.163 +87: Performance: 26.802 0.895 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (137 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (1042 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: @@ -320627,6 +320833,21 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: +87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: +87: MTTK coupling is deprecated and will soon be removed +87: +87: +87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: +87: for current Trotter decomposition methods with vv, nsttcouple and +87: nstpcouple must be equal. Both have been reset to +87: min(nsttcouple,nstpcouple) = 2 +87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 4 NOTEs +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' @@ -320642,21 +320863,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: -87: MTTK coupling is deprecated and will soon be removed -87: -87: -87: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: -87: for current Trotter decomposition methods with vv, nsttcouple and -87: nstpcouple must be equal. Both have been reset to -87: min(nsttcouple,nstpcouple) = 2 -87: -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes @@ -320672,10 +320878,13 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 19 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.046 0.023 198.2 +87: Time: 0.082 0.042 197.7 87: (ns/day) (hour/ns) -87: Performance: 63.139 0.380 +87: Performance: 35.239 0.681 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -320686,11 +320895,6 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: MTTK coupling is deprecated and will soon be removed @@ -320703,6 +320907,13 @@ 87: 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: +87: There were 4 NOTEs +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -320712,9 +320923,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -320731,15 +320940,18 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 37 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.016 0.008 194.7 +87: Time: 0.099 0.050 198.7 87: (ns/day) (hour/ns) -87: Performance: 174.452 0.138 +87: Performance: 29.457 0.815 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -87: Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 5 time 0.005 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 11 time 0.011 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 7 time 0.007 Reading energy frame 12 time 0.012 Reading energy frame 8 time 0.008 Reading energy frame 13 time 0.013 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -320749,11 +320961,6 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: MTTK coupling is deprecated and will soon be removed @@ -320775,6 +320982,11 @@ 87: 87: 87: There were 5 NOTEs +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -320785,7 +320997,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -320803,14 +321015,14 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.019 0.010 195.1 +87: Time: 0.111 0.056 198.9 87: (ns/day) (hour/ns) -87: Performance: 150.233 0.160 +87: Performance: 26.439 0.908 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -87: Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 0 time 0.000 Reading energy frame 11 time 0.011 Reading energy frame 1 time 0.004 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Last energy frame read 4 time 0.016 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -320821,11 +321033,6 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: MTTK coupling is deprecated and will soon be removed @@ -320838,16 +321045,6 @@ 87: 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data -87: 87: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 2. @@ -320857,7 +321054,22 @@ 87: 87: 87: There were 5 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' +87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -320874,10 +321086,13 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 14 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.022 0.011 195.9 +87: Time: 0.063 0.032 196.3 87: (ns/day) (hour/ns) -87: Performance: 128.745 0.186 +87: Performance: 46.070 0.521 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file @@ -320893,11 +321108,6 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: MTTK coupling is deprecated and will soon be removed @@ -320919,6 +321129,11 @@ 87: 87: 87: There were 5 NOTEs +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -320929,7 +321144,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -320946,10 +321161,13 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 21 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.018 0.009 195.9 +87: Time: 0.118 0.060 198.2 87: (ns/day) (hour/ns) -87: Performance: 163.240 0.147 +87: Performance: 24.596 0.976 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file @@ -320982,16 +321200,6 @@ 87: 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data -87: 87: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 2. @@ -321001,7 +321209,17 @@ 87: 87: 87: There were 5 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -321018,15 +321236,18 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 23 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.021 0.011 196.0 +87: Time: 0.228 0.114 198.8 87: (ns/day) (hour/ns) -87: Performance: 135.865 0.177 -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file +87: Performance: 12.832 1.870 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (106 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (586 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: @@ -321038,12 +321259,14 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -321054,9 +321277,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -321074,9 +321295,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.020 0.010 197.3 +87: Time: 0.080 0.041 198.1 87: (ns/day) (hour/ns) -87: Performance: 146.050 0.164 +87: Performance: 36.260 0.662 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -321087,12 +321308,14 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -321103,9 +321326,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -321123,14 +321344,14 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.062 0.031 199.0 +87: Time: 0.061 0.031 197.6 87: (ns/day) (hour/ns) -87: Performance: 47.177 0.509 -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file +87: Performance: 47.226 0.508 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 10 time 0.010 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 10 time 0.010 Last energy frame read 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -321140,12 +321361,14 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -321156,9 +321379,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -321176,14 +321397,14 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.015 0.008 196.1 +87: Time: 0.082 0.041 198.4 87: (ns/day) (hour/ns) -87: Performance: 191.457 0.125 -87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file +87: Performance: 35.639 0.673 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Last energy frame read 4 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -321194,12 +321415,14 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -321210,9 +321433,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -321229,10 +321450,13 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 33 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.019 0.010 197.0 +87: Time: 0.168 0.085 198.7 87: (ns/day) (hour/ns) -87: Performance: 154.548 0.155 +87: Performance: 17.371 1.382 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file @@ -321248,12 +321472,14 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -321264,9 +321490,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -321284,9 +321508,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.019 0.010 197.2 +87: Time: 0.094 0.047 198.8 87: (ns/day) (hour/ns) -87: Performance: 148.983 0.161 +87: Performance: 31.014 0.774 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file @@ -321302,12 +321526,14 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -321318,9 +321544,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -321338,20 +321562,20 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.228 0.114 199.7 +87: Time: 0.068 0.034 196.5 87: (ns/day) (hour/ns) -87: Performance: 12.846 1.868 +87: Performance: 42.706 0.562 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (228 ms) -87: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (3438 ms total) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (672 ms) +87: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (15063 ms total) 87: 87: [----------] Global test environment tear-down -87: [==========] 25 tests from 1 test suite ran. (3505 ms total) +87: [==========] 25 tests from 1 test suite ran. (15361 ms total) 87: [ PASSED ] 25 tests. -87/96 Test #87: MdrunCoordinationCouplingTests2Ranks ......... Passed 3.94 sec +87/96 Test #87: MdrunCoordinationCouplingTests2Ranks ......... Passed 16.64 sec test 88 Start 88: MdrunCoordinationConstraintsTests1Rank @@ -321387,6 +321611,14 @@ 88: determining the Verlet buffer size 88: 88: +88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 4 NOTEs +88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -321395,16 +321627,8 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: -88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: 88: This run will generate roughly 0 Mb of data -88: -88: There were 4 NOTEs -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process @@ -321418,9 +321642,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.352 0.352 100.0 +88: Time: 0.032 0.033 99.8 88: (ns/day) (hour/ns) -88: Performance: 4.169 5.757 +88: Performance: 45.178 0.531 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -321452,6 +321676,8 @@ 88: 88: 88: +88: There were 4 NOTEs +88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -321461,9 +321687,7 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data -88: -88: There were 4 NOTEs -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process @@ -321477,9 +321701,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.006 0.006 99.4 +88: Time: 0.019 0.019 99.5 88: (ns/day) (hour/ns) -88: Performance: 235.560 0.102 +88: Performance: 78.652 0.305 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -321507,13 +321731,6 @@ 88: determining the Verlet buffer size 88: 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -88: -88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -88: -88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -321529,10 +321746,17 @@ 88: 88: 88: There were 5 NOTEs +88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +88: +88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process @@ -321546,9 +321770,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.005 0.005 99.3 +88: Time: 0.012 0.012 99.4 88: (ns/day) (hour/ns) -88: Performance: 297.011 0.081 +88: Performance: 118.845 0.202 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -321577,16 +321801,6 @@ 88: determining the Verlet buffer size 88: 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -88: -88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -321602,7 +321816,17 @@ 88: 88: 88: There were 5 NOTEs -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +88: +88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process @@ -321616,9 +321840,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.007 0.007 99.5 +88: Time: 0.026 0.026 99.6 88: (ns/day) (hour/ns) -88: Performance: 210.001 0.114 +88: Performance: 57.075 0.421 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 88: @@ -321647,16 +321871,6 @@ 88: determining the Verlet buffer size 88: 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -88: -88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -321672,7 +321886,17 @@ 88: 88: 88: There were 5 NOTEs -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +88: +88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process @@ -321686,9 +321910,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.008 0.008 99.4 +88: Time: 0.027 0.028 99.7 88: (ns/day) (hour/ns) -88: Performance: 184.405 0.130 +88: Performance: 53.232 0.451 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 88: @@ -321717,12 +321941,6 @@ 88: determining the Verlet buffer size 88: 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -88: -88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -321739,10 +321957,16 @@ 88: 88: There were 5 NOTEs 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +88: +88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process @@ -321756,12 +321980,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.007 0.007 99.5 +88: Time: 0.043 0.044 99.6 88: (ns/day) (hour/ns) -88: Performance: 200.789 0.120 +88: Performance: 33.728 0.712 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1764 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (6836 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -321788,6 +322012,14 @@ 88: determining the Verlet buffer size 88: 88: +88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 4 NOTEs +88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -321797,15 +322029,7 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data -88: -88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 4 NOTEs -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process @@ -321819,9 +322043,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.009 0.009 99.6 +88: Time: 0.041 0.041 99.8 88: (ns/day) (hour/ns) -88: Performance: 156.599 0.153 +88: Performance: 35.903 0.668 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -321847,6 +322071,14 @@ 88: determining the Verlet buffer size 88: 88: +88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 4 NOTEs +88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -321856,15 +322088,7 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data -88: -88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 4 NOTEs -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process @@ -321878,9 +322102,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.005 0.005 99.3 +88: Time: 0.019 0.019 99.5 88: (ns/day) (hour/ns) -88: Performance: 270.225 0.089 +88: Performance: 77.239 0.311 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -321916,16 +322140,16 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: -88: This run will generate roughly 0 Mb of data -88: 88: There were 4 NOTEs -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process @@ -321939,9 +322163,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.005 0.005 99.2 +88: Time: 0.017 0.017 99.5 88: (ns/day) (hour/ns) -88: Performance: 286.673 0.084 +88: Performance: 85.591 0.280 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -321987,7 +322211,7 @@ 88: 88: 88: There were 4 NOTEs -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process @@ -322001,9 +322225,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.008 0.008 99.5 +88: Time: 0.032 0.033 99.5 88: (ns/day) (hour/ns) -88: Performance: 178.578 0.134 +88: Performance: 44.984 0.534 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 88: @@ -322032,14 +322256,6 @@ 88: determining the Verlet buffer size 88: 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -88: -88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -322048,8 +322264,16 @@ 88: 88: There were 4 NOTEs 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +88: +88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: 88: This run will generate roughly 0 Mb of data -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process @@ -322063,9 +322287,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.008 0.008 99.4 +88: Time: 0.017 0.017 99.5 88: (ns/day) (hour/ns) -88: Performance: 192.398 0.125 +88: Performance: 84.127 0.285 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 88: @@ -322100,6 +322324,8 @@ 88: 88: 88: +88: There were 4 NOTEs +88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -322109,9 +322335,7 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data -88: -88: There were 4 NOTEs -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process @@ -322125,12 +322349,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.008 0.008 99.4 +88: Time: 0.029 0.029 99.7 88: (ns/day) (hour/ns) -88: Performance: 186.656 0.129 +88: Performance: 50.499 0.475 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1382 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (7648 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -322174,7 +322398,7 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process @@ -322188,9 +322412,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.009 0.009 99.5 +88: Time: 0.055 0.055 99.9 88: (ns/day) (hour/ns) -88: Performance: 159.966 0.150 +88: Performance: 26.657 0.900 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -322216,6 +322440,14 @@ 88: determining the Verlet buffer size 88: 88: +88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 4 NOTEs +88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -322225,15 +322457,7 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data -88: -88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 4 NOTEs -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process @@ -322247,9 +322471,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.010 0.010 99.6 +88: Time: 0.027 0.027 99.4 88: (ns/day) (hour/ns) -88: Performance: 141.688 0.169 +88: Performance: 53.524 0.448 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -322277,6 +322501,14 @@ 88: determining the Verlet buffer size 88: 88: +88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 4 NOTEs +88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -322286,15 +322518,7 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data -88: -88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 4 NOTEs -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process @@ -322308,9 +322532,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.005 0.005 99.1 +88: Time: 0.018 0.018 99.2 88: (ns/day) (hour/ns) -88: Performance: 271.225 0.088 +88: Performance: 81.530 0.294 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -322339,6 +322563,14 @@ 88: determining the Verlet buffer size 88: 88: +88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 4 NOTEs +88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -322348,15 +322580,7 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data -88: -88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 4 NOTEs -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process @@ -322370,9 +322594,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.009 0.009 99.2 +88: Time: 0.030 0.030 99.6 88: (ns/day) (hour/ns) -88: Performance: 162.609 0.148 +88: Performance: 49.009 0.490 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 88: @@ -322401,6 +322625,14 @@ 88: determining the Verlet buffer size 88: 88: +88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 4 NOTEs +88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -322410,15 +322642,7 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data -88: -88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 4 NOTEs -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process @@ -322432,9 +322656,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.009 0.009 99.5 +88: Time: 0.030 0.030 99.6 88: (ns/day) (hour/ns) -88: Performance: 165.812 0.145 +88: Performance: 48.250 0.497 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 88: @@ -322463,14 +322687,6 @@ 88: determining the Verlet buffer size 88: 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -88: -88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -322479,8 +322695,16 @@ 88: 88: There were 4 NOTEs 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +88: +88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: 88: This run will generate roughly 0 Mb of data -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process @@ -322494,12 +322718,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.006 0.007 99.2 +88: Time: 0.029 0.029 99.3 88: (ns/day) (hour/ns) -88: Performance: 224.733 0.107 +88: Performance: 50.054 0.479 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1726 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (5188 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -322538,7 +322762,7 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -322553,9 +322777,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.009 0.009 99.4 +88: Time: 0.031 0.031 99.6 88: (ns/day) (hour/ns) -88: Performance: 167.271 0.143 +88: Performance: 47.830 0.502 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -322593,7 +322817,7 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -322608,9 +322832,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.005 0.005 99.1 +88: Time: 0.013 0.013 98.9 88: (ns/day) (hour/ns) -88: Performance: 276.893 0.087 +88: Performance: 111.585 0.215 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -322633,16 +322857,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: -88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -322658,7 +322872,17 @@ 88: 88: 88: There were 4 NOTEs -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: +88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -322673,9 +322897,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.523 0.523 100.0 +88: Time: 0.010 0.010 99.0 88: (ns/day) (hour/ns) -88: Performance: 2.808 8.546 +88: Performance: 141.081 0.170 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -322699,16 +322923,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: -88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -322724,7 +322938,17 @@ 88: 88: 88: There were 4 NOTEs -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: +88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -322739,9 +322963,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.433 0.433 100.0 +88: Time: 0.021 0.021 99.5 88: (ns/day) (hour/ns) -88: Performance: 3.395 7.070 +88: Performance: 70.000 0.343 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 88: @@ -322773,6 +322997,8 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -322788,9 +323014,7 @@ 88: 88: 88: There were 4 NOTEs -88: -88: This run will generate roughly 0 Mb of data -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -322805,9 +323029,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.009 0.009 99.5 +88: Time: 0.030 0.030 99.7 88: (ns/day) (hour/ns) -88: Performance: 162.841 0.147 +88: Performance: 49.567 0.484 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 88: @@ -322832,11 +323056,7 @@ 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: +88: You are using a plain Coulomb cut-off, which might p 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -322844,8 +323064,10 @@ 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: roduce artifacts. +88: You might want to consider using PME electrostatics. +88: 88: -88: This run will generate roughly 0 Mb of data 88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 88: COM removal frequency is set to (5). @@ -322856,7 +323078,9 @@ 88: 88: 88: There were 4 NOTEs -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: +88: This run will generate roughly 0 Mb of data +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -322871,13 +323095,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.008 0.008 99.1 +88: Time: 0.029 0.029 99.6 88: (ns/day) (hour/ns) -88: Performance: 189.644 0.127 +88: Performance: 50.377 0.476 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (2523 ms) -88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -322888,6 +323110,8 @@ 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 88: Setting nstcalcenergy (100) equal to nstenergy (1) 88: +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (4120 ms) +88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: @@ -322915,7 +323139,7 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -322930,9 +323154,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.008 0.008 99.4 +88: Time: 0.028 0.029 99.7 88: (ns/day) (hour/ns) -88: Performance: 180.061 0.133 +88: Performance: 51.365 0.467 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -322953,6 +323177,14 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 3 NOTEs +88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -322962,15 +323194,7 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data -88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 3 NOTEs -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -322985,9 +323209,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.009 0.009 99.5 +88: Time: 0.021 0.022 98.8 88: (ns/day) (hour/ns) -88: Performance: 154.867 0.155 +88: Performance: 68.056 0.353 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -323010,6 +323234,14 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 3 NOTEs +88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -323019,15 +323251,7 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data -88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 3 NOTEs -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -323042,9 +323266,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.007 0.007 99.4 +88: Time: 0.040 0.040 99.8 88: (ns/day) (hour/ns) -88: Performance: 223.388 0.107 +88: Performance: 36.947 0.650 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -323068,6 +323292,8 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +88: You are using a plain Coulomb cut-off, which might p 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -323075,9 +323301,7 @@ 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: roduce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: @@ -323085,7 +323309,7 @@ 88: There were 3 NOTEs 88: 88: This run will generate roughly 0 Mb of data -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -323100,9 +323324,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.009 0.009 99.3 +88: Time: 0.034 0.034 99.3 88: (ns/day) (hour/ns) -88: Performance: 164.072 0.146 +88: Performance: 43.165 0.556 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 88: @@ -323126,6 +323350,14 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 3 NOTEs +88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -323135,15 +323367,7 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data -88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 3 NOTEs -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -323158,9 +323382,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.007 0.007 99.4 +88: Time: 0.035 0.036 99.4 88: (ns/day) (hour/ns) -88: Performance: 198.026 0.121 +88: Performance: 41.201 0.583 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 88: @@ -323201,7 +323425,7 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -323216,12 +323440,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.501 0.501 100.0 +88: Time: 0.025 0.025 99.6 88: (ns/day) (hour/ns) -88: Performance: 2.934 8.181 +88: Performance: 58.581 0.410 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1992 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (5511 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -323260,7 +323484,7 @@ 88: 88: 88: There were 3 NOTEs -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -323275,9 +323499,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.007 0.007 99.4 +88: Time: 0.034 0.034 99.7 88: (ns/day) (hour/ns) -88: Performance: 199.095 0.121 +88: Performance: 43.238 0.555 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -323298,6 +323522,14 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 3 NOTEs +88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -323307,15 +323539,7 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data -88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 3 NOTEs -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -323330,9 +323554,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.007 0.007 99.4 +88: Time: 0.011 0.011 99.0 88: (ns/day) (hour/ns) -88: Performance: 209.366 0.115 +88: Performance: 136.031 0.176 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -323372,7 +323596,7 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -323387,9 +323611,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.007 0.007 99.4 +88: Time: 0.019 0.019 99.5 88: (ns/day) (hour/ns) -88: Performance: 224.348 0.107 +88: Performance: 77.163 0.311 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -323421,8 +323645,6 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -323430,7 +323652,9 @@ 88: 88: 88: There were 3 NOTEs -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: +88: This run will generate roughly 0 Mb of data +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -323445,9 +323669,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.018 0.018 99.5 +88: Time: 0.018 0.018 99.0 88: (ns/day) (hour/ns) -88: Performance: 79.447 0.302 +88: Performance: 80.555 0.298 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 88: @@ -323488,7 +323712,7 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -323503,9 +323727,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.010 0.010 99.1 +88: Time: 0.037 0.037 99.5 88: (ns/day) (hour/ns) -88: Performance: 148.534 0.162 +88: Performance: 39.991 0.600 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 88: @@ -323529,14 +323753,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: -88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -323545,8 +323761,16 @@ 88: 88: There were 3 NOTEs 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: +88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: 88: This run will generate roughly 0 Mb of data -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -323561,12 +323785,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.008 0.008 99.3 +88: Time: 0.013 0.013 99.3 88: (ns/day) (hour/ns) -88: Performance: 178.848 0.134 +88: Performance: 109.822 0.219 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1733 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (4675 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -323590,6 +323814,12 @@ 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: +88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -323598,14 +323828,8 @@ 88: 88: There were 3 NOTEs 88: -88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: 88: This run will generate roughly 0 Mb of data -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -323620,9 +323844,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 1.454 1.454 100.0 +88: Time: 0.021 0.021 99.4 88: (ns/day) (hour/ns) -88: Performance: 1.010 23.758 +88: Performance: 70.472 0.341 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -323643,6 +323867,14 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 3 NOTEs +88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -323651,16 +323883,8 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: 88: This run will generate roughly 0 Mb of data -88: -88: There were 3 NOTEs -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -323675,9 +323899,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.352 0.352 100.0 +88: Time: 0.023 0.023 99.7 88: (ns/day) (hour/ns) -88: Performance: 4.172 5.753 +88: Performance: 63.056 0.381 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -323700,14 +323924,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: -88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -323724,8 +323940,16 @@ 88: 88: There were 4 NOTEs 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: +88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: 88: This run will generate roughly 0 Mb of data -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -323740,9 +323964,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 1.725 1.725 100.0 +88: Time: 0.021 0.021 99.1 88: (ns/day) (hour/ns) -88: Performance: 0.852 28.182 +88: Performance: 69.207 0.347 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -323766,16 +323990,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: -88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -323791,7 +324005,17 @@ 88: 88: 88: There were 4 NOTEs -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: +88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -323806,9 +324030,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 2.264 2.264 100.0 +88: Time: 0.029 0.029 99.7 88: (ns/day) (hour/ns) -88: Performance: 0.649 36.994 +88: Performance: 49.850 0.481 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 88: @@ -323832,16 +324056,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: -88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -323857,7 +324071,17 @@ 88: 88: 88: There were 4 NOTEs -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: +88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -323872,9 +324096,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 1.975 1.976 100.0 +88: Time: 0.047 0.047 99.8 88: (ns/day) (hour/ns) -88: Performance: 0.743 32.281 +88: Performance: 31.183 0.770 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 88: @@ -323898,14 +324122,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: -88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -323922,8 +324138,16 @@ 88: 88: There were 4 NOTEs 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: +88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: 88: This run will generate roughly 0 Mb of data -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -323938,12 +324162,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.100 0.100 99.9 +88: Time: 0.039 0.039 99.8 88: (ns/day) (hour/ns) -88: Performance: 14.745 1.628 +88: Performance: 37.763 0.636 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (11078 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (6287 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -323965,6 +324189,14 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 3 NOTEs +88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -323974,15 +324206,7 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data -88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 3 NOTEs -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -323997,9 +324221,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.008 0.008 99.6 +88: Time: 0.034 0.034 99.7 88: (ns/day) (hour/ns) -88: Performance: 178.418 0.135 +88: Performance: 42.771 0.561 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -324020,6 +324244,14 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 3 NOTEs +88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -324029,15 +324261,7 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data -88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 3 NOTEs -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -324052,9 +324276,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.006 0.006 99.4 +88: Time: 0.040 0.041 99.4 88: (ns/day) (hour/ns) -88: Performance: 247.165 0.097 +88: Performance: 36.068 0.665 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -324077,14 +324301,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: -88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -324093,8 +324309,16 @@ 88: 88: There were 3 NOTEs 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: +88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: 88: This run will generate roughly 0 Mb of data -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -324109,9 +324333,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.102 0.102 99.9 +88: Time: 0.047 0.048 99.6 88: (ns/day) (hour/ns) -88: Performance: 14.352 1.672 +88: Performance: 30.885 0.777 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -324135,14 +324359,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: -88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -324151,8 +324367,16 @@ 88: 88: There were 3 NOTEs 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: +88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: 88: This run will generate roughly 0 Mb of data -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -324167,9 +324391,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.008 0.008 99.5 +88: Time: 0.066 0.067 98.9 88: (ns/day) (hour/ns) -88: Performance: 191.859 0.125 +88: Performance: 22.064 1.088 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 88: @@ -324193,6 +324417,14 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 3 NOTEs +88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -324202,15 +324434,7 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data -88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 3 NOTEs -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -324225,9 +324449,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.008 0.008 99.5 +88: Time: 0.050 0.050 99.2 88: (ns/day) (hour/ns) -88: Performance: 193.632 0.124 +88: Performance: 29.297 0.819 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 88: @@ -324251,14 +324475,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: -88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -324267,8 +324483,16 @@ 88: 88: There were 3 NOTEs 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: +88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: 88: This run will generate roughly 0 Mb of data -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -324283,12 +324507,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.010 0.010 99.6 +88: Time: 0.032 0.032 99.7 88: (ns/day) (hour/ns) -88: Performance: 142.805 0.168 +88: Performance: 45.673 0.525 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1585 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (11995 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -324310,6 +324534,14 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 3 NOTEs +88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -324319,15 +324551,7 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data -88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 3 NOTEs -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -324342,9 +324566,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.008 0.008 99.5 +88: Time: 0.032 0.032 99.6 88: (ns/day) (hour/ns) -88: Performance: 189.207 0.127 +88: Performance: 45.541 0.527 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -324382,7 +324606,7 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -324397,9 +324621,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.006 0.006 99.4 +88: Time: 0.027 0.027 99.7 88: (ns/day) (hour/ns) -88: Performance: 247.463 0.097 +88: Performance: 53.757 0.446 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -324439,7 +324663,7 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -324454,9 +324678,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.232 0.232 100.0 +88: Time: 0.017 0.017 98.9 88: (ns/day) (hour/ns) -88: Performance: 6.335 3.789 +88: Performance: 87.591 0.274 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -324480,13 +324704,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: -88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -88: -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -324494,10 +324711,17 @@ 88: 88: 88: There were 3 NOTEs +88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: +88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -324512,9 +324736,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.007 0.007 99.2 +88: Time: 0.035 0.035 99.6 88: (ns/day) (hour/ns) -88: Performance: 196.422 0.122 +88: Performance: 42.203 0.569 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 88: @@ -324538,6 +324762,14 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: +88: aints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 3 NOTEs +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstr 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -324547,15 +324779,7 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data -88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 3 NOTEs -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -324570,9 +324794,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.008 0.008 99.5 +88: Time: 0.050 0.050 99.7 88: (ns/day) (hour/ns) -88: Performance: 182.051 0.132 +88: Performance: 29.494 0.814 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 88: @@ -324613,7 +324837,7 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -324628,12 +324852,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.008 0.008 99.5 +88: Time: 0.044 0.045 99.6 88: (ns/day) (hour/ns) -88: Performance: 180.785 0.133 +88: Performance: 32.909 0.729 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1703 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (7667 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -324660,14 +324884,6 @@ 88: determining the Verlet buffer size 88: 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -88: -88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -324676,8 +324892,16 @@ 88: 88: There were 4 NOTEs 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +88: +88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: 88: This run will generate roughly 0 Mb of data -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process @@ -324691,9 +324915,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.010 0.010 99.2 +88: Time: 0.021 0.021 99.6 88: (ns/day) (hour/ns) -88: Performance: 141.033 0.170 +88: Performance: 70.864 0.339 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -324736,7 +324960,7 @@ 88: 88: 88: There were 4 NOTEs -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process @@ -324750,9 +324974,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.008 0.008 99.7 +88: Time: 0.039 0.040 99.7 88: (ns/day) (hour/ns) -88: Performance: 174.383 0.138 +88: Performance: 37.130 0.646 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -324780,14 +325004,6 @@ 88: determining the Verlet buffer size 88: 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -88: -88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -324804,8 +325020,16 @@ 88: 88: There were 5 NOTEs 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +88: +88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: 88: This run will generate roughly 0 Mb of data -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process @@ -324819,9 +325043,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.008 0.008 99.5 +88: Time: 0.077 0.077 99.5 88: (ns/day) (hour/ns) -88: Performance: 182.558 0.131 +88: Performance: 19.072 1.258 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -324850,16 +325074,6 @@ 88: determining the Verlet buffer size 88: 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -88: -88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -324875,7 +325089,17 @@ 88: 88: 88: There were 5 NOTEs -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +88: +88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process @@ -324889,9 +325113,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.660 0.660 100.0 +88: Time: 0.052 0.052 99.7 88: (ns/day) (hour/ns) -88: Performance: 2.226 10.783 +88: Performance: 28.420 0.844 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 88: @@ -324945,7 +325169,7 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process @@ -324959,9 +325183,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.011 0.011 99.7 +88: Time: 0.285 0.285 100.0 88: (ns/day) (hour/ns) -88: Performance: 138.846 0.173 +88: Performance: 5.145 4.665 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 88: @@ -324990,6 +325214,16 @@ 88: determining the Verlet buffer size 88: 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +88: +88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -325005,17 +325239,7 @@ 88: 88: 88: There were 5 NOTEs -88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -88: -88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: -88: This run will generate roughly 0 Mb of data -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process @@ -325029,12 +325253,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.010 0.010 99.6 +88: Time: 0.019 0.019 99.6 88: (ns/day) (hour/ns) -88: Performance: 149.573 0.160 +88: Performance: 78.752 0.305 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (2238 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (7449 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -325078,7 +325302,7 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process @@ -325092,9 +325316,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.011 0.011 99.7 +88: Time: 0.050 0.050 99.9 88: (ns/day) (hour/ns) -88: Performance: 131.434 0.183 +88: Performance: 29.241 0.821 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -325137,7 +325361,7 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process @@ -325151,9 +325375,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.008 0.008 99.6 +88: Time: 0.027 0.027 99.8 88: (ns/day) (hour/ns) -88: Performance: 175.201 0.137 +88: Performance: 53.530 0.448 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -325181,6 +325405,14 @@ 88: determining the Verlet buffer size 88: 88: +88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 4 NOTEs +88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -325190,15 +325422,7 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data -88: -88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 4 NOTEs -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process @@ -325212,9 +325436,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.007 0.007 99.5 +88: Time: 0.017 0.017 99.4 88: (ns/day) (hour/ns) -88: Performance: 202.811 0.118 +88: Performance: 87.840 0.273 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -325260,7 +325484,7 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process @@ -325274,9 +325498,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.008 0.009 99.6 +88: Time: 0.018 0.018 99.6 88: (ns/day) (hour/ns) -88: Performance: 172.363 0.139 +88: Performance: 81.659 0.294 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 88: @@ -325305,6 +325529,14 @@ 88: determining the Verlet buffer size 88: 88: +88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 4 NOTEs +88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -325314,15 +325546,7 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data -88: -88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 4 NOTEs -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process @@ -325336,9 +325560,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.009 0.009 99.5 +88: Time: 0.035 0.035 99.7 88: (ns/day) (hour/ns) -88: Performance: 168.327 0.143 +88: Performance: 42.092 0.570 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 88: @@ -325367,14 +325591,6 @@ 88: determining the Verlet buffer size 88: 88: -88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 4 NOTEs -88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -325384,7 +325600,15 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: +88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 4 NOTEs +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process @@ -325398,12 +325622,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.011 0.011 99.5 +88: Time: 0.045 0.045 99.7 88: (ns/day) (hour/ns) -88: Performance: 135.475 0.177 +88: Performance: 32.598 0.736 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1442 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (4927 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -325442,7 +325666,7 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -325457,9 +325681,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.009 0.009 99.3 +88: Time: 0.052 0.052 99.8 88: (ns/day) (hour/ns) -88: Performance: 155.681 0.154 +88: Performance: 28.369 0.846 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -325480,6 +325704,14 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 3 NOTEs +88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -325489,15 +325721,7 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data -88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 3 NOTEs -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -325512,9 +325736,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.007 0.007 99.5 +88: Time: 0.038 0.038 99.7 88: (ns/day) (hour/ns) -88: Performance: 202.391 0.119 +88: Performance: 38.933 0.616 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -325537,16 +325761,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: -88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -325562,7 +325776,17 @@ 88: 88: 88: There were 4 NOTEs -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: +88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -325577,9 +325801,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.007 0.007 99.5 +88: Time: 0.018 0.018 99.5 88: (ns/day) (hour/ns) -88: Performance: 201.570 0.119 +88: Performance: 79.471 0.302 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -325603,16 +325827,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: -88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -325628,7 +325842,17 @@ 88: 88: 88: There were 4 NOTEs -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: +88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -325643,9 +325867,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.008 0.008 99.4 +88: Time: 0.027 0.027 99.6 88: (ns/day) (hour/ns) -88: Performance: 177.416 0.135 +88: Performance: 54.881 0.437 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 88: @@ -325669,14 +325893,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: -88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -325685,16 +325901,24 @@ 88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 88: COM removal frequency is set to (5). -88: gs require a global communication frequency of 2. +88: Other settings require a global communication frequency of 2. 88: Note that this will require additional global communication steps, 88: which will reduce performance when using multiple ranks. 88: Consider setting nstcomm to a multiple of 2. 88: 88: 88: There were 4 NOTEs -88: Other settin +88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: +88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: 88: This run will generate roughly 0 Mb of data -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -325709,9 +325933,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.009 0.009 99.6 +88: Time: 0.064 0.064 99.8 88: (ns/day) (hour/ns) -88: Performance: 156.083 0.154 +88: Performance: 22.776 1.054 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 88: @@ -325735,16 +325959,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: -88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -325760,7 +325974,17 @@ 88: 88: 88: There were 4 NOTEs -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: +88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -325775,12 +325999,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.010 0.010 99.6 +88: Time: 0.039 0.039 99.8 88: (ns/day) (hour/ns) -88: Performance: 152.091 0.158 +88: Performance: 37.844 0.634 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1459 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (6542 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -325810,16 +326034,16 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: -88: This run will generate roughly 0 Mb of data -88: 88: There were 3 NOTEs -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -325834,9 +326058,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.009 0.009 99.6 +88: Time: 0.029 0.029 99.6 88: (ns/day) (hour/ns) -88: Performance: 166.161 0.144 +88: Performance: 50.019 0.480 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -325857,6 +326081,14 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 3 NOTEs +88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -325866,15 +326098,7 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data -88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 3 NOTEs -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -325889,9 +326113,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.008 0.008 99.5 +88: Time: 0.026 0.027 99.6 88: (ns/day) (hour/ns) -88: Performance: 180.097 0.133 +88: Performance: 55.285 0.434 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -325914,6 +326138,14 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 3 NOTEs +88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -325922,16 +326154,8 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: 88: This run will generate roughly 0 Mb of data -88: -88: There were 3 NOTEs -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -325946,9 +326170,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.007 0.007 99.1 +88: Time: 0.033 0.033 99.8 88: (ns/day) (hour/ns) -88: Performance: 216.131 0.111 +88: Performance: 43.879 0.547 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -325972,14 +326196,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: -88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -325988,8 +326204,16 @@ 88: 88: There were 3 NOTEs 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: +88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: 88: This run will generate roughly 0 Mb of data -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -326004,9 +326228,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.012 0.012 99.4 +88: Time: 0.046 0.047 99.7 88: (ns/day) (hour/ns) -88: Performance: 121.917 0.197 +88: Performance: 31.498 0.762 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 88: @@ -326047,7 +326271,7 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -326062,9 +326286,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.020 0.020 99.6 +88: Time: 0.019 0.019 99.2 88: (ns/day) (hour/ns) -88: Performance: 73.358 0.327 +88: Performance: 76.088 0.315 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 88: @@ -326105,7 +326329,7 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data -88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +88: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -326120,18 +326344,18 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.018 0.018 99.5 +88: Time: 0.078 0.078 99.7 88: (ns/day) (hour/ns) -88: Performance: 82.254 0.292 +88: Performance: 18.756 1.280 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1483 ms) -88: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (32113 ms total) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (6113 ms) +88: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (84965 ms total) 88: 88: [----------] Global test environment tear-down -88: [==========] 13 tests from 1 test suite ran. (32141 ms total) +88: [==========] 13 tests from 1 test suite ran. (85200 ms total) 88: [ PASSED ] 13 tests. -88/96 Test #88: MdrunCoordinationConstraintsTests1Rank ....... Passed 32.52 sec +88/96 Test #88: MdrunCoordinationConstraintsTests1Rank ....... Passed 86.38 sec test 89 Start 89: MdrunCoordinationConstraintsTests2Ranks @@ -326167,14 +326391,6 @@ 89: determining the Verlet buffer size 89: 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -89: -89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -326183,8 +326399,16 @@ 89: 89: There were 4 NOTEs 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +89: +89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: 89: This run will generate roughly 0 Mb of data -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes @@ -326203,18 +326427,18 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.7%. -89: The balanceable part of the MD step is 50%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.3%. +89: Average load imbalance: 0.9%. +89: The balanceable part of the MD step is 46%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.4%. 89: 89: -89: NOTE: 50 % of the run time was spent communicating energies, +89: NOTE: 48 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 1.815 0.908 200.0 +89: Time: 0.082 0.041 199.3 89: (ns/day) (hour/ns) -89: Performance: 1.618 14.831 +89: Performance: 35.783 0.671 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -326240,14 +326464,6 @@ 89: determining the Verlet buffer size 89: 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -89: -89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -326256,8 +326472,16 @@ 89: 89: There were 4 NOTEs 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +89: +89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: 89: This run will generate roughly 0 Mb of data -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes @@ -326276,23 +326500,23 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.5%. -89: The balanceable part of the MD step is 45%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.7%. +89: Average load imbalance: 0.9%. +89: The balanceable part of the MD step is 37%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.3%. 89: 89: -89: NOTE: 45 % of the run time was spent communicating energies, +89: NOTE: 48 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.014 0.007 198.6 +89: Time: 0.063 0.031 199.2 89: (ns/day) (hour/ns) -89: Performance: 209.409 0.115 +89: Performance: 46.726 0.514 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -326342,7 +326566,7 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes @@ -326361,23 +326585,23 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.0%. -89: The balanceable part of the MD step is 37%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.4%. +89: Average load imbalance: 0.3%. +89: The balanceable part of the MD step is 10%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.0%. 89: 89: -89: NOTE: 45 % of the run time was spent communicating energies, +89: NOTE: 51 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.012 0.006 198.3 +89: Time: 0.065 0.037 176.9 89: (ns/day) (hour/ns) -89: Performance: 236.201 0.102 +89: Performance: 39.812 0.603 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 12 time 0.012 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -326428,7 +326652,7 @@ 89: 89: 89: There were 5 NOTEs -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes @@ -326447,18 +326671,18 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.6%. -89: The balanceable part of the MD step is 32%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.5%. +89: Average load imbalance: 1.8%. +89: The balanceable part of the MD step is 39%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.7%. 89: 89: -89: NOTE: 46 % of the run time was spent communicating energies, +89: NOTE: 48 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.015 0.008 198.1 +89: Time: 0.033 0.016 198.7 89: (ns/day) (hour/ns) -89: Performance: 189.545 0.127 +89: Performance: 89.283 0.269 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file @@ -326489,14 +326713,6 @@ 89: determining the Verlet buffer size 89: 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -89: -89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -326513,8 +326729,16 @@ 89: 89: There were 5 NOTEs 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +89: +89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: 89: This run will generate roughly 0 Mb of data -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes @@ -326533,18 +326757,18 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 3.2%. -89: The balanceable part of the MD step is 35%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 1.1%. +89: Average load imbalance: 0.9%. +89: The balanceable part of the MD step is 8%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.1%. 89: 89: 89: NOTE: 47 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.016 0.008 198.5 +89: Time: 0.077 0.039 199.0 89: (ns/day) (hour/ns) -89: Performance: 187.096 0.128 +89: Performance: 37.975 0.632 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file @@ -326581,16 +326805,6 @@ 89: 89: 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -89: -89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: COM removal frequency is set to (5). 89: Other settings require a global communication frequency of 100. @@ -326600,7 +326814,17 @@ 89: 89: 89: There were 5 NOTEs -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +89: +89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes @@ -326619,23 +326843,23 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.8%. -89: The balanceable part of the MD step is 33%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.6%. +89: Average load imbalance: 2.0%. +89: The balanceable part of the MD step is 12%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.2%. 89: 89: 89: NOTE: 46 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.016 0.008 198.0 +89: Time: 0.061 0.031 198.7 89: (ns/day) (hour/ns) -89: Performance: 186.818 0.128 +89: Performance: 48.014 0.500 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (2324 ms) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (6703 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -326662,6 +326886,14 @@ 89: determining the Verlet buffer size 89: 89: +89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 4 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -326671,15 +326903,7 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: -89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 4 NOTEs -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes @@ -326698,18 +326922,18 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.7%. -89: The balanceable part of the MD step is 47%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.3%. +89: Average load imbalance: 1.4%. +89: The balanceable part of the MD step is 53%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.7%. 89: 89: -89: NOTE: 44 % of the run time was spent communicating energies, +89: NOTE: 52 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.016 0.008 197.5 +89: Time: 0.103 0.052 196.1 89: (ns/day) (hour/ns) -89: Performance: 179.400 0.134 +89: Performance: 28.077 0.855 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -326752,7 +326976,7 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes @@ -326776,13 +327000,13 @@ 89: Part of the total run time spent waiting due to load imbalance: 0.5%. 89: 89: -89: NOTE: 44 % of the run time was spent communicating energies, +89: NOTE: 45 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.012 0.006 196.9 +89: Time: 0.023 0.012 196.6 89: (ns/day) (hour/ns) -89: Performance: 242.238 0.099 +89: Performance: 123.328 0.195 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file @@ -326818,6 +327042,8 @@ 89: 89: 89: +89: There were 4 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -326827,9 +327053,7 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: -89: There were 4 NOTEs -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes @@ -326848,23 +327072,23 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 2.3%. -89: The balanceable part of the MD step is 41%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.9%. +89: Average load imbalance: 1.9%. +89: The balanceable part of the MD step is 22%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.4%. 89: 89: -89: NOTE: 45 % of the run time was spent communicating energies, +89: NOTE: 44 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.012 0.006 197.7 +89: Time: 0.030 0.015 198.2 89: (ns/day) (hour/ns) -89: Performance: 245.677 0.098 -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file +89: Performance: 96.746 0.248 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -326890,14 +327114,6 @@ 89: determining the Verlet buffer size 89: 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -89: -89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -326906,8 +327122,16 @@ 89: 89: There were 4 NOTEs 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +89: +89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: 89: This run will generate roughly 0 Mb of data -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes @@ -326926,18 +327150,18 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.0%. -89: The balanceable part of the MD step is 39%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.4%. +89: Average load imbalance: 3.4%. +89: The balanceable part of the MD step is 6%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.2%. 89: 89: -89: NOTE: 46 % of the run time was spent communicating energies, +89: NOTE: 35 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.016 0.008 198.2 +89: Time: 0.065 0.033 199.2 89: (ns/day) (hour/ns) -89: Performance: 184.496 0.130 +89: Performance: 44.908 0.534 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file @@ -326985,7 +327209,7 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes @@ -327004,21 +327228,21 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 2.5%. -89: The balanceable part of the MD step is 39%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 1.0%. +89: Average load imbalance: 1.4%. +89: The balanceable part of the MD step is 44%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.6%. 89: 89: -89: NOTE: 48 % of the run time was spent communicating energies, +89: NOTE: 49 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.030 0.015 199.2 +89: Time: 0.066 0.033 199.1 89: (ns/day) (hour/ns) -89: Performance: 98.439 0.244 -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file +89: Performance: 44.459 0.540 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -327052,6 +327276,8 @@ 89: 89: 89: +89: There were 4 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -327061,9 +327287,7 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: -89: There were 4 NOTEs -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes @@ -327082,23 +327306,23 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.1%. -89: The balanceable part of the MD step is 37%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.4%. +89: Average load imbalance: 3.3%. +89: The balanceable part of the MD step is 7%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.2%. 89: 89: -89: NOTE: 46 % of the run time was spent communicating energies, +89: NOTE: 38 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.016 0.008 198.0 +89: Time: 0.116 0.058 199.5 89: (ns/day) (hour/ns) -89: Performance: 185.952 0.129 +89: Performance: 25.227 0.951 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1387 ms) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (4661 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -327125,14 +327349,6 @@ 89: determining the Verlet buffer size 89: 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -89: -89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -327141,8 +327357,16 @@ 89: 89: There were 4 NOTEs 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +89: +89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: 89: This run will generate roughly 0 Mb of data -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes @@ -327161,18 +327385,18 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.6%. -89: The balanceable part of the MD step is 50%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.3%. +89: Average load imbalance: 1.8%. +89: The balanceable part of the MD step is 32%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.6%. 89: 89: -89: NOTE: 47 % of the run time was spent communicating energies, +89: NOTE: 59 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.025 0.013 199.0 +89: Time: 0.073 0.051 144.1 89: (ns/day) (hour/ns) -89: Performance: 116.332 0.206 +89: Performance: 28.986 0.828 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -327198,14 +327422,6 @@ 89: determining the Verlet buffer size 89: 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -89: -89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -327214,8 +327430,16 @@ 89: 89: There were 4 NOTEs 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +89: +89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: 89: This run will generate roughly 0 Mb of data -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes @@ -327234,23 +327458,23 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.4%. -89: The balanceable part of the MD step is 45%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.2%. +89: Average load imbalance: 4.0%. +89: The balanceable part of the MD step is 46%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 1.8%. 89: 89: -89: NOTE: 45 % of the run time was spent communicating energies, +89: NOTE: 47 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.013 0.007 197.8 +89: Time: 0.041 0.021 197.3 89: (ns/day) (hour/ns) -89: Performance: 224.140 0.107 +89: Performance: 71.017 0.338 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file -89: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 1 time 0.001 Reading energy frame 7 time 0.007 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 2 time 0.002 Reading energy frame 9 time 0.009 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 9 time 0.009 Reading energy frame 4 time 0.004 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 4 time 0.004 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 7 time 0.007 Reading energy frame 14 time 0.014 Reading energy frame 7 time 0.007 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 15 time 0.015 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -327275,6 +327499,14 @@ 89: determining the Verlet buffer size 89: 89: +89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 4 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -327283,16 +327515,8 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: 89: This run will generate roughly 0 Mb of data -89: -89: There were 4 NOTEs -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes @@ -327311,23 +327535,23 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.0%. -89: The balanceable part of the MD step is 40%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.4%. +89: Average load imbalance: 2.6%. +89: The balanceable part of the MD step is 45%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 1.2%. 89: 89: -89: NOTE: 44 % of the run time was spent communicating energies, +89: NOTE: 47 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.013 0.006 197.1 +89: Time: 0.026 0.013 194.0 89: (ns/day) (hour/ns) -89: Performance: 230.268 0.104 -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file +89: Performance: 110.111 0.218 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -89: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.008 Reading energy frame 0 time 0.000 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -327353,6 +327577,14 @@ 89: determining the Verlet buffer size 89: 89: +89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 4 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -327362,15 +327594,7 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: -89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 4 NOTEs -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes @@ -327389,21 +327613,21 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 4.3%. -89: The balanceable part of the MD step is 41%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 1.8%. +89: Average load imbalance: 1.5%. +89: The balanceable part of the MD step is 39%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.6%. 89: 89: -89: NOTE: 46 % of the run time was spent communicating energies, +89: NOTE: 49 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.015 0.008 198.4 +89: Time: 0.076 0.038 199.1 89: (ns/day) (hour/ns) -89: Performance: 192.732 0.125 -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file +89: Performance: 38.227 0.628 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -327448,7 +327672,7 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes @@ -327467,18 +327691,18 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 2.1%. -89: The balanceable part of the MD step is 38%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.8%. +89: Average load imbalance: 4.3%. +89: The balanceable part of the MD step is 21%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.9%. 89: 89: -89: NOTE: 46 % of the run time was spent communicating energies, +89: NOTE: 48 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.016 0.008 198.4 +89: Time: 0.095 0.048 198.9 89: (ns/day) (hour/ns) -89: Performance: 186.617 0.129 +89: Performance: 30.594 0.784 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file @@ -327515,6 +327739,8 @@ 89: 89: 89: +89: There were 4 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -327524,9 +327750,7 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: -89: There were 4 NOTEs -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes @@ -327545,23 +327769,27 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.9%. -89: The balanceable part of the MD step is 38%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.3%. +89: Average load imbalance: 1.5%. +89: The balanceable part of the MD step is 1%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.0%. 89: 89: -89: NOTE: 47 % of the run time was spent communicating energies, +89: NOTE: 20 % of the run time was spent in domain decomposition, +89: 4 % of the run time was spent in pair search, +89: you might want to increase nstlist (this has no effect on accuracy) +89: +89: NOTE: 36 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.019 0.009 198.6 +89: Time: 0.266 0.147 181.4 89: (ns/day) (hour/ns) -89: Performance: 157.282 0.153 +89: Performance: 10.000 2.400 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1399 ms) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (7100 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -327583,12 +327811,6 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -327599,8 +327821,14 @@ 89: 89: This run will generate roughly 0 Mb of data 89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: 89: There were 3 NOTEs -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -327617,10 +327845,13 @@ 89: 89: Writing final coordinates. 89: +89: NOTE: 5 % of the run time was spent communicating energies, +89: you might want to increase some nst* mdp options +89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.015 0.008 198.3 +89: Time: 0.152 0.089 171.6 89: (ns/day) (hour/ns) -89: Performance: 192.576 0.125 +89: Performance: 16.546 1.451 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -327641,6 +327872,14 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 3 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -327650,15 +327889,7 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 3 NOTEs -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -327676,14 +327907,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.012 0.006 196.7 +89: Time: 0.075 0.037 199.1 89: (ns/day) (hour/ns) -89: Performance: 239.768 0.100 +89: Performance: 39.238 0.612 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -89: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 7 time 0.007 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 7 time 0.007 Reading energy frame 11 time 0.011 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 15 time 0.015 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -327703,16 +327934,6 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -327728,7 +327949,17 @@ 89: 89: 89: There were 4 NOTEs -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -327746,14 +327977,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.012 0.006 196.0 +89: Time: 0.094 0.047 199.1 89: (ns/day) (hour/ns) -89: Performance: 233.480 0.103 +89: Performance: 31.066 0.773 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -89: Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 1 time 0.004 Reading energy frame 4 time 0.016 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Last energy frame read 4 time 0.016 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -327782,14 +328013,14 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: +89: This run will generate roughly 0 Mb of data +89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: COM removal frequency is set to (5). 89: Other settings require a global communication frequency of 2. @@ -327799,7 +328030,7 @@ 89: 89: 89: There were 4 NOTEs -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -327816,13 +328047,16 @@ 89: 89: Writing final coordinates. 89: +89: NOTE: 13 % of the run time was spent communicating energies, +89: you might want to increase some nst* mdp options +89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.017 0.009 197.9 +89: Time: 0.034 0.017 197.8 89: (ns/day) (hour/ns) -89: Performance: 170.931 0.140 -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +89: Performance: 84.769 0.283 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -327845,6 +328079,12 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -327855,12 +328095,6 @@ 89: 89: This run will generate roughly 0 Mb of data 89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: COM removal frequency is set to (5). 89: Other settings require a global communication frequency of 2. @@ -327870,7 +328104,7 @@ 89: 89: 89: There were 4 NOTEs -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -327887,13 +328121,16 @@ 89: 89: Writing final coordinates. 89: +89: NOTE: 14 % of the run time was spent communicating energies, +89: you might want to increase some nst* mdp options +89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.027 0.014 198.7 +89: Time: 0.056 0.029 198.1 89: (ns/day) (hour/ns) -89: Performance: 107.592 0.223 -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +89: Performance: 51.515 0.466 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -327916,6 +328153,16 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data +89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -327930,18 +328177,8 @@ 89: Consider setting nstcomm to a multiple of 2. 89: 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: -89: This run will generate roughly 0 Mb of data -89: 89: There were 4 NOTEs -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -327958,15 +328195,18 @@ 89: 89: Writing final coordinates. 89: +89: NOTE: 8 % of the run time was spent communicating energies, +89: you might want to increase some nst* mdp options +89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.025 0.013 198.6 +89: Time: 0.042 0.021 198.5 89: (ns/day) (hour/ns) -89: Performance: 114.587 0.209 -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +89: Performance: 69.110 0.347 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1414 ms) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (10781 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -327988,6 +328228,14 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 3 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -327997,15 +328245,7 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 3 NOTEs -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -328022,10 +328262,13 @@ 89: 89: Writing final coordinates. 89: +89: NOTE: 21 % of the run time was spent communicating energies, +89: you might want to increase some nst* mdp options +89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.015 0.008 198.1 +89: Time: 0.084 0.042 199.4 89: (ns/day) (hour/ns) -89: Performance: 191.460 0.125 +89: Performance: 35.056 0.685 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -328054,6 +328297,8 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: +89: This run will generate roughly 0 Mb of data +89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -328061,9 +328306,7 @@ 89: 89: 89: There were 3 NOTEs -89: -89: This run will generate roughly 0 Mb of data -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -328081,14 +328324,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.015 0.008 197.8 +89: Time: 0.018 0.009 197.2 89: (ns/day) (hour/ns) -89: Performance: 195.104 0.123 -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +89: Performance: 157.550 0.152 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 3 time 0.003 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.004 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 4 time 0.004 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 7 time 0.007 Last energy frame read 16 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -328116,8 +328359,6 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -328125,7 +328366,9 @@ 89: 89: 89: There were 3 NOTEs -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: +89: This run will generate roughly 0 Mb of data +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -328143,14 +328386,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.017 0.008 197.5 +89: Time: 0.169 0.085 199.7 89: (ns/day) (hour/ns) -89: Performance: 173.182 0.139 -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +89: Performance: 17.346 1.384 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -328171,6 +328414,14 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 3 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -328180,15 +328431,7 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 3 NOTEs -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -328206,12 +328449,12 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.015 0.008 197.5 +89: Time: 0.039 0.020 198.3 89: (ns/day) (hour/ns) -89: Performance: 195.255 0.123 -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +89: Performance: 73.748 0.325 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -328234,14 +328477,6 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -328250,8 +328485,16 @@ 89: 89: There were 3 NOTEs 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: 89: This run will generate roughly 0 Mb of data -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -328269,12 +328512,12 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.020 0.010 198.9 +89: Time: 0.064 0.032 199.3 89: (ns/day) (hour/ns) -89: Performance: 146.345 0.164 -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +89: Performance: 46.017 0.522 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -328314,7 +328557,7 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -328331,15 +328574,18 @@ 89: 89: Writing final coordinates. 89: +89: NOTE: 8 % of the run time was spent communicating energies, +89: you might want to increase some nst* mdp options +89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.020 0.010 198.3 +89: Time: 0.083 0.042 198.9 89: (ns/day) (hour/ns) -89: Performance: 149.071 0.161 +89: Performance: 35.307 0.680 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1419 ms) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (5508 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -328378,7 +328624,7 @@ 89: There were 3 NOTEs 89: 89: This run will generate roughly 0 Mb of data -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -328395,10 +328641,17 @@ 89: 89: Writing final coordinates. 89: +89: NOTE: 22 % of the run time was spent in domain decomposition, +89: 0 % of the run time was spent in pair search, +89: you might want to increase nstlist (this has no effect on accuracy) +89: +89: NOTE: 21 % of the run time was spent communicating energies, +89: you might want to increase some nst* mdp options +89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.105 0.053 199.6 +89: Time: 0.160 0.094 170.7 89: (ns/day) (hour/ns) -89: Performance: 27.933 0.859 +89: Performance: 15.657 1.533 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -328419,6 +328672,14 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 3 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -328428,15 +328689,7 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 3 NOTEs -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -328453,15 +328706,18 @@ 89: 89: Writing final coordinates. 89: +89: NOTE: 14 % of the run time was spent communicating energies, +89: you might want to increase some nst* mdp options +89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.011 0.006 197.7 +89: Time: 0.102 0.051 199.0 89: (ns/day) (hour/ns) -89: Performance: 265.766 0.090 -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file +89: Performance: 28.561 0.840 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 2 time 0.002 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 6 time 0.006 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -328498,7 +328754,7 @@ 89: 89: 89: There were 3 NOTEs -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -328515,15 +328771,18 @@ 89: 89: Writing final coordinates. 89: +89: NOTE: 7 % of the run time was spent communicating energies, +89: you might want to increase some nst* mdp options +89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.145 0.073 199.7 +89: Time: 0.125 0.062 199.4 89: (ns/day) (hour/ns) -89: Performance: 20.192 1.189 +89: Performance: 23.523 1.020 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -328544,8 +328803,6 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -328554,6 +328811,8 @@ 89: 89: There were 3 NOTEs 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -328561,7 +328820,7 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -328579,9 +328838,9 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.018 0.009 198.6 +89: Time: 0.023 0.012 196.6 89: (ns/day) (hour/ns) -89: Performance: 158.084 0.152 +89: Performance: 125.421 0.191 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file @@ -328624,7 +328883,7 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -328641,10 +328900,13 @@ 89: 89: Writing final coordinates. 89: +89: NOTE: 17 % of the run time was spent communicating energies, +89: you might want to increase some nst* mdp options +89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.181 0.091 199.8 +89: Time: 0.122 0.061 199.4 89: (ns/day) (hour/ns) -89: Performance: 16.207 1.481 +89: Performance: 24.039 0.998 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file @@ -328670,6 +328932,14 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 3 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -328679,15 +328949,7 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 3 NOTEs -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -328704,15 +328966,18 @@ 89: 89: Writing final coordinates. 89: +89: NOTE: 33 % of the run time was spent communicating energies, +89: you might want to increase some nst* mdp options +89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.017 0.008 198.5 +89: Time: 0.129 0.069 187.6 89: (ns/day) (hour/ns) -89: Performance: 173.719 0.138 -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file +89: Performance: 21.294 1.127 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1600 ms) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (7500 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -328734,6 +328999,14 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 3 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -328743,15 +329016,7 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 3 NOTEs -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -328769,9 +329034,9 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.022 0.011 198.9 +89: Time: 0.077 0.039 199.2 89: (ns/day) (hour/ns) -89: Performance: 135.706 0.177 +89: Performance: 37.956 0.632 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -328798,6 +329063,8 @@ 89: 89: 89: +89: There were 3 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -328807,9 +329074,7 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: -89: There were 3 NOTEs -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -328827,14 +329092,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.016 0.008 198.6 +89: Time: 0.052 0.026 198.5 89: (ns/day) (hour/ns) -89: Performance: 180.187 0.133 -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file +89: Performance: 55.726 0.431 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 6 time 0.006 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -328879,7 +329144,7 @@ 89: 89: 89: There were 4 NOTEs -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -328897,14 +329162,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.029 0.015 199.2 +89: Time: 0.035 0.018 197.6 89: (ns/day) (hour/ns) -89: Performance: 101.076 0.237 -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file +89: Performance: 83.517 0.287 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -328925,14 +329190,6 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -328949,8 +329206,16 @@ 89: 89: There were 4 NOTEs 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: 89: This run will generate roughly 0 Mb of data -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -328968,12 +329233,12 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.020 0.010 198.7 +89: Time: 0.043 0.022 197.8 89: (ns/day) (hour/ns) -89: Performance: 146.041 0.164 -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file +89: Performance: 67.538 0.355 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -328996,22 +329261,12 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: COM removal frequency is set to (5). 89: Other settings require a global communication frequency of 100. @@ -329021,7 +329276,17 @@ 89: 89: 89: There were 4 NOTEs -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -329039,12 +329304,12 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.021 0.011 198.7 +89: Time: 0.050 0.025 197.7 89: (ns/day) (hour/ns) -89: Performance: 136.992 0.175 -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file +89: Performance: 57.657 0.416 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -329067,14 +329332,6 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -329091,8 +329348,16 @@ 89: 89: There were 4 NOTEs 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: 89: This run will generate roughly 0 Mb of data -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -329109,15 +329374,19 @@ 89: 89: Writing final coordinates. 89: +89: NOTE: 36 % of the run time was spent in domain decomposition, +89: 0 % of the run time was spent in pair search, +89: you might want to increase nstlist (this has no effect on accuracy) +89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.426 0.213 199.9 +89: Time: 0.106 0.053 199.4 89: (ns/day) (hour/ns) -89: Performance: 6.893 3.482 -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file +89: Performance: 27.645 0.868 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1707 ms) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (5907 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -329139,6 +329408,14 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 3 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -329148,15 +329425,7 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 3 NOTEs -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -329174,9 +329443,9 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.303 0.152 199.9 +89: Time: 0.082 0.041 199.3 89: (ns/day) (hour/ns) -89: Performance: 9.695 2.476 +89: Performance: 35.730 0.672 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -329197,6 +329466,14 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 3 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -329205,16 +329482,8 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: 89: This run will generate roughly 0 Mb of data -89: -89: There were 3 NOTEs -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -329231,15 +329500,18 @@ 89: 89: Writing final coordinates. 89: +89: NOTE: 22 % of the run time was spent communicating energies, +89: you might want to increase some nst* mdp options +89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.014 0.007 198.5 +89: Time: 0.090 0.045 199.2 89: (ns/day) (hour/ns) -89: Performance: 205.446 0.117 -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +89: Performance: 32.500 0.738 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 9 time 0.009 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -329276,7 +329548,7 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -329294,14 +329566,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.012 0.006 196.5 +89: Time: 0.049 0.025 198.5 89: (ns/day) (hour/ns) -89: Performance: 231.110 0.104 +89: Performance: 59.188 0.405 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file -89: Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 0 time 0.000 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -329339,7 +329611,7 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -329357,12 +329629,12 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.045 0.022 199.5 +89: Time: 0.046 0.023 198.2 89: (ns/day) (hour/ns) -89: Performance: 65.788 0.365 -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +89: Performance: 63.048 0.381 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -329385,6 +329657,14 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 3 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -329394,15 +329674,7 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 3 NOTEs -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -329419,13 +329691,16 @@ 89: 89: Writing final coordinates. 89: +89: NOTE: 14 % of the run time was spent communicating energies, +89: you might want to increase some nst* mdp options +89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.028 0.014 199.0 +89: Time: 0.046 0.023 198.7 89: (ns/day) (hour/ns) -89: Performance: 106.055 0.226 -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +89: Performance: 63.441 0.378 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -329448,14 +329723,6 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -329464,8 +329731,16 @@ 89: 89: There were 3 NOTEs 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: 89: This run will generate roughly 0 Mb of data -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -329483,14 +329758,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.015 0.008 197.9 +89: Time: 0.051 0.026 198.3 89: (ns/day) (hour/ns) -89: Performance: 188.848 0.127 +89: Performance: 57.496 0.417 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1546 ms) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (5999 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -329512,6 +329787,14 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 3 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -329520,16 +329803,8 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: 89: This run will generate roughly 0 Mb of data -89: -89: There were 3 NOTEs -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -329547,9 +329822,9 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.018 0.009 198.5 +89: Time: 0.076 0.038 198.6 89: (ns/day) (hour/ns) -89: Performance: 165.527 0.145 +89: Performance: 38.305 0.627 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -329587,7 +329862,7 @@ 89: 89: 89: There were 3 NOTEs -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -329605,14 +329880,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.015 0.007 198.5 +89: Time: 0.048 0.024 198.3 89: (ns/day) (hour/ns) -89: Performance: 197.982 0.121 -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +89: Performance: 60.700 0.395 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 8 time 0.008 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 9 time 0.009 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 11 time 0.011 Reading energy frame 15 time 0.015 Reading energy frame 11 time 0.011 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 12 time 0.012 Last energy frame read 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -329632,6 +329907,14 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 3 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -329641,15 +329924,7 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 3 NOTEs -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -329666,15 +329941,19 @@ 89: 89: Writing final coordinates. 89: +89: NOTE: 28 % of the run time was spent in domain decomposition, +89: 1 % of the run time was spent in pair search, +89: you might want to increase nstlist (this has no effect on accuracy) +89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.015 0.007 197.8 +89: Time: 0.060 0.030 198.4 89: (ns/day) (hour/ns) -89: Performance: 199.501 0.120 -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +89: Performance: 48.517 0.495 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -329703,8 +329982,6 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -329712,7 +329989,9 @@ 89: 89: 89: There were 3 NOTEs -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: +89: This run will generate roughly 0 Mb of data +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -329730,12 +330009,12 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.021 0.011 198.5 +89: Time: 0.068 0.034 199.2 89: (ns/day) (hour/ns) -89: Performance: 139.273 0.172 -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +89: Performance: 42.840 0.560 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -329775,7 +330054,7 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -329793,12 +330072,12 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.060 0.030 199.6 +89: Time: 0.019 0.010 190.4 89: (ns/day) (hour/ns) -89: Performance: 48.711 0.493 -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +89: Performance: 149.290 0.161 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -329821,6 +330100,14 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 3 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -329829,16 +330116,8 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: 89: This run will generate roughly 0 Mb of data -89: -89: There were 3 NOTEs -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -329856,14 +330135,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.017 0.009 198.9 +89: Time: 0.028 0.014 197.9 89: (ns/day) (hour/ns) -89: Performance: 170.883 0.140 -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +89: Performance: 103.396 0.232 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1405 ms) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (5547 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -329890,14 +330169,6 @@ 89: determining the Verlet buffer size 89: 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -89: -89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -329906,8 +330177,16 @@ 89: 89: There were 4 NOTEs 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +89: +89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: 89: This run will generate roughly 0 Mb of data -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes @@ -329926,15 +330205,15 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.0%. -89: The balanceable part of the MD step is 58%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.6%. +89: Average load imbalance: 1.1%. +89: The balanceable part of the MD step is 19%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.2%. 89: 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.021 0.010 197.5 +89: Time: 0.130 0.065 199.1 89: (ns/day) (hour/ns) -89: Performance: 140.087 0.171 +89: Performance: 22.439 1.070 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -329960,6 +330239,14 @@ 89: determining the Verlet buffer size 89: 89: +89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 4 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -329969,15 +330256,7 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: -89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 4 NOTEs -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes @@ -329996,20 +330275,20 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.8%. -89: The balanceable part of the MD step is 57%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 1.0%. +89: Average load imbalance: 0.8%. +89: The balanceable part of the MD step is 54%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.4%. 89: 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.016 0.008 196.0 +89: Time: 0.075 0.038 197.9 89: (ns/day) (hour/ns) -89: Performance: 182.091 0.132 +89: Performance: 38.980 0.616 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 7 time 0.007 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 8 time 0.008 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 14 time 0.014 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 11 time 0.011 Reading energy frame 15 time 0.015 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -330034,16 +330313,6 @@ 89: determining the Verlet buffer size 89: 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -89: -89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -330059,7 +330328,17 @@ 89: 89: 89: There were 5 NOTEs -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +89: +89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes @@ -330077,21 +330356,21 @@ 89: 89: 89: Dynamic load balancing report: -89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.8%. -89: The balanceable part of the MD step is 50%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.9%. +89: DLB got disabled because it was unsuitable to use. +89: Average load imbalance: 10.7%. +89: The balanceable part of the MD step is 37%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 3.9%. 89: 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.016 0.008 196.6 +89: Time: 0.056 0.028 197.1 89: (ns/day) (hour/ns) -89: Performance: 181.857 0.132 -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +89: Performance: 51.950 0.462 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -330123,16 +330402,6 @@ 89: 89: 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -89: -89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: COM removal frequency is set to (5). 89: Other settings require a global communication frequency of 100. @@ -330142,7 +330411,17 @@ 89: 89: 89: There were 5 NOTEs -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +89: +89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes @@ -330161,18 +330440,18 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 2.3%. -89: The balanceable part of the MD step is 44%, load imbalance is computed from this. +89: Average load imbalance: 2.5%. +89: The balanceable part of the MD step is 39%, load imbalance is computed from this. 89: Part of the total run time spent waiting due to load imbalance: 1.0%. 89: 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.024 0.012 197.0 +89: Time: 0.092 0.049 189.7 89: (ns/day) (hour/ns) -89: Performance: 122.653 0.196 -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +89: Performance: 30.172 0.795 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -330208,7 +330487,7 @@ 89: 89: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: COM removal frequency is set to (5). -89: s require a global communication frequency of 100. +89: Other settings require a global communication frequency of 100. 89: Note that this will require additional global communication steps, 89: which will reduce performance when using multiple ranks. 89: Consider setting nstcomm to a multiple of 100. @@ -330222,10 +330501,10 @@ 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 89: -89: Other settingNote that mdrun will redetermine rlist based on the actual pair-list setup +89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes @@ -330244,15 +330523,18 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 2.4%. -89: The balanceable part of the MD step is 46%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 1.1%. +89: Average load imbalance: 2.1%. +89: The balanceable part of the MD step is 5%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.1%. +89: 89: +89: NOTE: 10 % of the run time was spent communicating energies, +89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.028 0.014 198.1 +89: Time: 0.089 0.045 198.4 89: (ns/day) (hour/ns) -89: Performance: 103.469 0.232 +89: Performance: 32.853 0.731 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file @@ -330308,7 +330590,7 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes @@ -330327,20 +330609,20 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 2.7%. -89: The balanceable part of the MD step is 45%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 1.2%. +89: Average load imbalance: 1.0%. +89: The balanceable part of the MD step is 36%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.4%. 89: 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.023 0.012 197.3 +89: Time: 0.088 0.054 163.2 89: (ns/day) (hour/ns) -89: Performance: 123.648 0.194 -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +89: Performance: 27.230 0.881 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1560 ms) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (6088 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -330367,11 +330649,6 @@ 89: determining the Verlet buffer size 89: 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -89: -89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -89: -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -330379,12 +330656,17 @@ 89: 89: 89: There were 4 NOTEs +89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +89: +89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes @@ -330403,15 +330685,18 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.9%. -89: The balanceable part of the MD step is 59%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.5%. +89: Average load imbalance: 0.7%. +89: The balanceable part of the MD step is 8%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.1%. 89: 89: +89: NOTE: 8 % of the run time was spent communicating energies, +89: you might want to increase some nst* mdp options +89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.019 0.010 197.4 +89: Time: 0.120 0.061 198.1 89: (ns/day) (hour/ns) -89: Performance: 149.807 0.160 +89: Performance: 24.185 0.992 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -330443,6 +330728,8 @@ 89: 89: 89: +89: There were 4 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -330452,9 +330739,7 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: -89: There were 4 NOTEs -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes @@ -330473,20 +330758,20 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 2.9%. -89: The balanceable part of the MD step is 57%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 1.6%. +89: Average load imbalance: 2.0%. +89: The balanceable part of the MD step is 53%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 1.1%. 89: 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.015 0.008 196.4 +89: Time: 0.057 0.029 197.9 89: (ns/day) (hour/ns) -89: Performance: 191.507 0.125 -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file +89: Performance: 51.418 0.467 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -89: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.001 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 4 time 0.004 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 11 time 0.011 Reading energy frame 8 time 0.008 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 11 time 0.011 Reading energy frame 15 time 0.015 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 15 time 0.015 Reading energy frame 12 time 0.012 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Last energy frame read 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -330517,6 +330802,8 @@ 89: 89: 89: +89: There were 4 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -330526,9 +330813,7 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: -89: There were 4 NOTEs -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes @@ -330547,20 +330832,20 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.8%. -89: The balanceable part of the MD step is 48%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.4%. +89: Average load imbalance: 0.2%. +89: The balanceable part of the MD step is 14%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.0%. 89: 89: 89: Core t (s) Wall t (s) (%) -89: Time: 2.837 1.419 200.0 +89: Time: 0.058 0.030 197.7 89: (ns/day) (hour/ns) -89: Performance: 1.035 23.178 -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file +89: Performance: 49.723 0.483 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 3 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 4 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Last energy frame read 4 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -330586,6 +330871,14 @@ 89: determining the Verlet buffer size 89: 89: +89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 4 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -330595,15 +330888,7 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: -89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 4 NOTEs -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes @@ -330622,15 +330907,18 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.4%. -89: The balanceable part of the MD step is 46%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.6%. +89: Average load imbalance: 0.5%. +89: The balanceable part of the MD step is 17%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.1%. +89: 89: +89: NOTE: 19 % of the run time was spent communicating energies, +89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 1.970 1.001 196.9 +89: Time: 0.047 0.024 196.3 89: (ns/day) (hour/ns) -89: Performance: 1.467 16.356 +89: Performance: 61.579 0.390 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file @@ -330678,7 +330966,7 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes @@ -330697,18 +330985,21 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.2%. -89: The balanceable part of the MD step is 50%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.6%. +89: Average load imbalance: 1.0%. +89: The balanceable part of the MD step is 48%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.5%. 89: 89: +89: NOTE: 6 % of the run time was spent communicating energies, +89: you might want to increase some nst* mdp options +89: 89: Core t (s) Wall t (s) (%) -89: Time: 1.205 0.603 199.9 +89: Time: 0.088 0.045 196.3 89: (ns/day) (hour/ns) -89: Performance: 2.436 9.851 -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file +89: Performance: 32.689 0.734 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -330736,6 +331027,14 @@ 89: determining the Verlet buffer size 89: 89: +89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 4 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -330744,16 +331043,8 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: 89: This run will generate roughly 0 Mb of data -89: -89: There were 4 NOTEs -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes @@ -330772,20 +331063,20 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.2%. +89: Average load imbalance: 1.0%. 89: The balanceable part of the MD step is 50%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.6%. +89: Part of the total run time spent waiting due to load imbalance: 0.5%. 89: 89: 89: Core t (s) Wall t (s) (%) -89: Time: 3.907 1.954 200.0 +89: Time: 0.077 0.039 197.2 89: (ns/day) (hour/ns) -89: Performance: 0.752 31.922 +89: Performance: 37.465 0.641 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (7144 ms) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (5367 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -330807,6 +331098,14 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 3 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -330816,15 +331115,7 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 3 NOTEs -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -330841,10 +331132,13 @@ 89: 89: Writing final coordinates. 89: +89: NOTE: 25 % of the run time was spent communicating energies, +89: you might want to increase some nst* mdp options +89: 89: Core t (s) Wall t (s) (%) -89: Time: 2.469 1.235 200.0 +89: Time: 0.181 0.091 198.2 89: (ns/day) (hour/ns) -89: Performance: 1.189 20.179 +89: Performance: 16.106 1.490 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -330873,16 +331167,16 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: +89: This run will generate roughly 0 Mb of data +89: 89: There were 3 NOTEs -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -330899,15 +331193,18 @@ 89: 89: Writing final coordinates. 89: +89: NOTE: 6 % of the run time was spent communicating energies, +89: you might want to increase some nst* mdp options +89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.458 0.229 199.8 +89: Time: 0.085 0.043 197.8 89: (ns/day) (hour/ns) -89: Performance: 6.413 3.742 +89: Performance: 34.364 0.698 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Last energy frame read 16 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -330927,16 +331224,6 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -330952,7 +331239,17 @@ 89: 89: 89: There were 4 NOTEs -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -330970,14 +331267,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.018 0.009 196.8 +89: Time: 0.077 0.039 197.4 89: (ns/day) (hour/ns) -89: Performance: 158.696 0.151 +89: Performance: 37.784 0.635 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -330998,16 +331295,6 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -331023,7 +331310,17 @@ 89: 89: 89: There were 4 NOTEs -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -331041,9 +331338,9 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.096 0.048 198.9 +89: Time: 0.032 0.017 194.6 89: (ns/day) (hour/ns) -89: Performance: 30.574 0.785 +89: Performance: 88.740 0.270 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file @@ -331069,11 +331366,6 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -331089,12 +331381,17 @@ 89: 89: 89: There were 4 NOTEs +89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -331112,13 +331409,13 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.153 0.077 199.4 +89: Time: 0.067 0.034 197.9 89: (ns/day) (hour/ns) -89: Performance: 19.108 1.256 +89: Performance: 43.454 0.552 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_POpened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -89: eriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -331140,16 +331437,6 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -331165,7 +331452,17 @@ 89: 89: 89: There were 4 NOTEs -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -331183,14 +331480,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.081 0.041 198.8 +89: Time: 0.057 0.029 196.5 89: (ns/day) (hour/ns) -89: Performance: 36.151 0.664 +89: Performance: 51.026 0.470 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (3721 ms) +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (6192 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -331229,7 +331526,7 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -331247,9 +331544,9 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.022 0.011 196.9 +89: Time: 0.089 0.045 198.5 89: (ns/day) (hour/ns) -89: Performance: 131.859 0.182 +89: Performance: 32.898 0.730 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -331287,7 +331584,7 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -331305,14 +331602,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.024 0.012 197.2 +89: Time: 0.024 0.012 194.0 89: (ns/day) (hour/ns) -89: Performance: 119.851 0.200 -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +89: Performance: 120.552 0.199 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 3 time 0.003 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 4 time 0.004 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 6 time 0.006 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 6 time 0.006 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 8 time 0.008 Last energy frame read 16 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -331338,6 +331635,8 @@ 89: 89: 89: +89: There were 3 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -331347,9 +331646,7 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: -89: There were 3 NOTEs -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -331366,15 +331663,18 @@ 89: 89: Writing final coordinates. 89: +89: NOTE: 16 % of the run time was spent communicating energies, +89: you might want to increase some nst* mdp options +89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.032 0.016 197.4 +89: Time: 0.052 0.027 196.8 89: (ns/day) (hour/ns) -89: Performance: 91.180 0.263 -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +89: Performance: 55.221 0.435 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 4 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -331395,6 +331695,14 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 3 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -331404,15 +331712,7 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 3 NOTEs -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -331430,9 +331730,9 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 1.892 0.946 199.9 +89: Time: 0.092 0.046 198.3 89: (ns/day) (hour/ns) -89: Performance: 1.552 15.464 +89: Performance: 31.763 0.756 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file @@ -331464,6 +331764,8 @@ 89: 89: 89: +89: There were 3 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -331473,9 +331775,7 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: -89: There were 3 NOTEs -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -331493,12 +331793,12 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.018 0.009 196.0 +89: Time: 0.180 0.091 198.6 89: (ns/day) (hour/ns) -89: Performance: 160.468 0.150 -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +89: Performance: 16.167 1.484 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -331521,6 +331821,12 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -331531,14 +331837,8 @@ 89: 89: This run will generate roughly 0 Mb of data 89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: 89: There were 3 NOTEs -89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -331556,20 +331856,20 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.027 0.014 196.7 +89: Time: 0.032 0.016 195.8 89: (ns/day) (hour/ns) -89: Performance: 107.999 0.222 -89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +89: Performance: 89.211 0.269 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (2515 ms) -89: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (29175 ms total) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (5226 ms) +89: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (82604 ms total) 89: 89: [----------] Global test environment tear-down -89: [==========] 13 tests from 1 test suite ran. (29210 ms total) +89: [==========] 13 tests from 1 test suite ran. (82830 ms total) 89: [ PASSED ] 13 tests. -89/96 Test #89: MdrunCoordinationConstraintsTests2Ranks ...... Passed 29.62 sec +89/96 Test #89: MdrunCoordinationConstraintsTests2Ranks ...... Passed 84.03 sec test 90 Start 90: MdrunFEPTests @@ -331596,7 +331896,7 @@ 90: 90: 90: There were 2 NOTEs -90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +90: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsembleTest_ContinuationPreservesExpandedEnsembleState.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 90: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 90: @@ -331637,10 +331937,10 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 3.887 1.944 200.0 +90: Time: 0.147 0.073 199.8 90: (ns/day) (hour/ns) -90: Performance: 0.756 31.759 -90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +90: Performance: 20.026 1.198 +90: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsembleTest_ContinuationPreservesExpandedEnsembleState.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 90: Overriding nsteps with value passed on the command line: 8 steps, 0.008 ps 90: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -331660,10 +331960,10 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 3.974 1.987 200.0 +90: Time: 0.120 0.060 199.5 90: (ns/day) (hour/ns) -90: Performance: 0.391 61.333 -90: [ OK ] ExpandedEnsembleTest.ContinuationPreservesExpandedEnsembleState (4167 ms) +90: Performance: 12.931 1.856 +90: [ OK ] ExpandedEnsembleTest.ContinuationPreservesExpandedEnsembleState (283 ms) 90: [ RUN ] ExpandedEnsembleTest.WeightEquilibrationReported 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsembleTest_WeightEquilibrationReported_input.mdp]: @@ -331681,7 +331981,7 @@ 90: 90: 90: There were 2 NOTEs -90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +90: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsembleTest_WeightEquilibrationReported.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 90: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 90: @@ -331722,11 +332022,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 2.965 1.482 200.0 +90: Time: 0.041 0.021 199.1 90: (ns/day) (hour/ns) -90: Performance: 0.117 205.890 -90: [ OK ] ExpandedEnsembleTest.WeightEquilibrationReported (1498 ms) -90: [----------] 2 tests from ExpandedEnsembleTest (5666 ms total) +90: Performance: 8.350 2.874 +90: [ OK ] ExpandedEnsembleTest.WeightEquilibrationReported (99 ms) +90: [----------] 2 tests from ExpandedEnsembleTest (383 ms total) 90: 90: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s @@ -331760,7 +332060,7 @@ 90: There were 3 NOTEs 90: 90: There was 1 WARNING -90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +90: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_s_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 90: Changing nstlist from 10 to 100, rlist from 1 to 1 90: @@ -331774,7 +332074,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 20 steps, 0.0 ps. -90: Setting the LD random seed to -570446641 +90: Setting the LD random seed to -60555793 90: 90: Generated 153 of the 153 non-bonded parameter combinations 90: @@ -331815,12 +332115,12 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.074 0.037 199.6 +90: Time: 0.150 0.075 199.5 90: (ns/day) (hour/ns) -90: Performance: 48.831 0.491 +90: Performance: 24.139 0.994 90: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_s_energy.edr as single precision energy file 90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 trr version: GMX_trn_file (single precision) -90: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s (256 ms) +90: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s (789 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_vdw/grompp.mdp, line 148]: @@ -331852,7 +332152,7 @@ 90: There were 3 NOTEs 90: 90: There was 1 WARNING -90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +90: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_vdw_s_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 90: Changing nstlist from 10 to 100, rlist from 1 to 1 90: @@ -331866,7 +332166,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 20 steps, 0.0 ps. -90: Setting the LD random seed to -168100114 +90: Setting the LD random seed to -1090802243 90: 90: Generated 153 of the 153 non-bonded parameter combinations 90: @@ -331907,11 +332207,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.072 0.036 199.6 +90: Time: 0.117 0.059 199.5 90: (ns/day) (hour/ns) -90: Performance: 50.117 0.479 +90: Performance: 30.814 0.779 90: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_vdw_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s (122 ms) +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s (629 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether/grompp.mdp, line 147]: @@ -331951,7 +332251,7 @@ 90: There were 4 NOTEs 90: 90: There was 1 WARNING -90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +90: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_s_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 90: Changing nstlist from 10 to 100, rlist from 1 to 1 90: @@ -331965,7 +332265,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 20 steps, 0.0 ps. -90: Setting the LD random seed to -151175699 +90: Setting the LD random seed to -1088422933 90: 90: Generated 153 of the 153 non-bonded parameter combinations 90: @@ -332006,11 +332306,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.065 0.032 199.6 +90: Time: 0.103 0.052 199.5 90: (ns/day) (hour/ns) -90: Performance: 56.062 0.428 +90: Performance: 35.230 0.681 90: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s (116 ms) +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s (545 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-net-charge/grompp.mdp, line 147]: @@ -332049,7 +332349,7 @@ 90: neutralize your system with counter ions, possibly in combination with a 90: physiological salt concentration. 90: -90: Setting the LD random seed to -138411010 +90: Setting the LD random seed to -68358153 90: 90: Generated 171 of the 171 non-bonded parameter combinations 90: @@ -332095,7 +332395,7 @@ 90: There were 5 NOTEs 90: 90: There were 2 WARNINGs -90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +90: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_net_charge_s_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 90: Changing nstlist from 10 to 50, rlist from 1.004 to 1.101 90: @@ -332136,11 +332436,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.087 0.044 199.7 +90: Time: 0.139 0.070 199.7 90: (ns/day) (hour/ns) -90: Performance: 41.529 0.578 +90: Performance: 26.043 0.922 90: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_net_charge_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s (221 ms) +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s (334 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-decouple-counter-charge/grompp.mdp, line 147]: @@ -332179,7 +332479,7 @@ 90: neutralize your system with counter ions, possibly in combination with a 90: physiological salt concentration. 90: -90: Setting the LD random seed to 2011118459 +90: Setting the LD random seed to 871878647 90: 90: Generated 190 of the 190 non-bonded parameter combinations 90: @@ -332229,7 +332529,7 @@ 90: There were 5 NOTEs 90: 90: There were 2 WARNINGs -90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +90: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_decouple_counter_charge_s_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 90: Changing nstlist from 10 to 50, rlist from 1.004 to 1.102 90: @@ -332270,11 +332570,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.193 0.097 199.8 +90: Time: 0.131 0.066 199.6 90: (ns/day) (hour/ns) -90: Performance: 18.748 1.280 +90: Performance: 27.586 0.870 90: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_decouple_counter_charge_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s (118 ms) +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s (134 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/expanded/grompp.mdp, line 171]: @@ -332311,7 +332611,7 @@ 90: There were 4 NOTEs 90: 90: There was 1 WARNING -90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +90: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_expanded_s_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 90: Changing nstlist from 10 to 100, rlist from 1 to 1 90: @@ -332325,7 +332625,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 100 steps, 0.1 ps. -90: Setting the LD random seed to -1228929 +90: Setting the LD random seed to -1109541909 90: 90: Generated 153 of the 153 non-bonded parameter combinations 90: @@ -332366,11 +332666,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.308 0.154 199.9 +90: Time: 0.549 0.275 199.9 90: (ns/day) (hour/ns) -90: Performance: 56.619 0.424 +90: Performance: 31.751 0.756 90: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_expanded_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s (246 ms) +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s (765 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s 90: 90: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/relative/grompp.mdp]: @@ -332457,7 +332757,7 @@ 90: There were 2 NOTEs 90: 90: There were 11 WARNINGs -90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +90: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_s_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 90: Changing nstlist from 10 to 100, rlist from 1 to 1 90: @@ -332471,7 +332771,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 20 steps, 0.0 ps. -90: Setting the LD random seed to -1075989121 +90: Setting the LD random seed to -1292042441 90: 90: Generated 136 of the 136 non-bonded parameter combinations 90: @@ -332510,11 +332810,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.115 0.058 199.7 +90: Time: 0.160 0.080 199.6 90: (ns/day) (hour/ns) -90: Performance: 31.496 0.762 +90: Performance: 22.655 1.059 90: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s (145 ms) +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s (606 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s 90: 90: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/relative-position-restraints/grompp.mdp]: @@ -332607,7 +332907,7 @@ 90: There were 3 NOTEs 90: 90: There were 11 WARNINGs -90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +90: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_position_restraints_s_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 90: Changing nstlist from 10 to 100, rlist from 1 to 1 90: @@ -332621,7 +332921,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 20 steps, 0.0 ps. -90: Setting the LD random seed to 2108227189 +90: Setting the LD random seed to 1065340151 90: 90: Generated 136 of the 136 non-bonded parameter combinations 90: @@ -332660,11 +332960,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.139 0.070 199.8 +90: Time: 0.172 0.086 199.7 90: (ns/day) (hour/ns) -90: Performance: 26.094 0.920 +90: Performance: 21.102 1.137 90: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_position_restraints_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s (154 ms) +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s (605 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s 90: 90: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/restraints/grompp.mdp]: @@ -332691,7 +332991,7 @@ 90: There were 2 NOTEs 90: 90: There was 1 WARNING -90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +90: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_restraints_s_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 90: Changing nstlist from 10 to 100, rlist from 1 to 1 90: @@ -332705,7 +333005,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 20 steps, 0.0 ps. -90: Setting the LD random seed to 683098083 +90: Setting the LD random seed to -278834 90: 90: Generated 136 of the 136 non-bonded parameter combinations 90: @@ -332744,11 +333044,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.053 0.026 199.4 +90: Time: 0.064 0.032 199.1 90: (ns/day) (hour/ns) -90: Performance: 68.915 0.348 +90: Performance: 56.739 0.423 90: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_restraints_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s (111 ms) +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s (539 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s 90: 90: WARNING 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/simtemp/grompp.mdp]: @@ -332769,7 +333069,7 @@ 90: There was 1 NOTE 90: 90: There was 1 WARNING -90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +90: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_simtemp_s_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 90: Changing nstlist from 10 to 100, rlist from 1 to 1 90: @@ -332787,11 +333087,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.026 0.013 198.9 +90: Time: 0.038 0.019 198.4 90: (ns/day) (hour/ns) -90: Performance: 139.618 0.172 +90: Performance: 95.224 0.252 90: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_simtemp_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Setting the LD random seed to -12653185 +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Setting the LD random seed to -181930033 90: 90: Generated 136 of the 136 non-bonded parameter combinations 90: @@ -332826,7 +333126,7 @@ 90: Estimate for the relative computational load of the PME mesh part: 0.88 90: 90: This run will generate roughly 0 Mb of data -90: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s (95 ms) +90: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s (486 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/transformAtoB/grompp.mdp]: @@ -332861,7 +333161,7 @@ 90: There were 3 NOTEs 90: 90: There was 1 WARNING -90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +90: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_transformAtoB_s_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 90: Changing nstlist from 10 to 100, rlist from 1 to 1 90: @@ -332875,7 +333175,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 20 steps, 0.0 ps. -90: Setting the LD random seed to -909197539 +90: Setting the LD random seed to -138939905 90: 90: Generated 136 of the 136 non-bonded parameter combinations 90: @@ -332914,11 +333214,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.197 0.098 199.9 +90: Time: 0.112 0.056 199.6 90: (ns/day) (hour/ns) -90: Performance: 18.453 1.301 +90: Performance: 32.390 0.741 90: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_transformAtoB_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s (184 ms) +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s (533 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/freeenergy/vdwalone/grompp.mdp]: @@ -332953,7 +333253,7 @@ 90: There were 3 NOTEs 90: 90: There was 1 WARNING -90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +90: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_vdwalone_s_sim.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 90: Changing nstlist from 10 to 100, rlist from 1 to 1 90: @@ -332967,7 +333267,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 20 steps, 0.0 ps. -90: Setting the LD random seed to 2147074046 +90: Setting the LD random seed to -1119879193 90: 90: Generated 136 of the 136 non-bonded parameter combinations 90: @@ -333006,17 +333306,17 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.054 0.027 199.6 +90: Time: 0.067 0.033 199.4 90: (ns/day) (hour/ns) -90: Performance: 66.790 0.359 +90: Performance: 54.233 0.443 90: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_vdwalone_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s (109 ms) -90: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (1883 ms total) +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s (501 ms) +90: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (6472 ms total) 90: 90: [----------] Global test environment tear-down -90: [==========] 14 tests from 2 test suites ran. (7604 ms total) +90: [==========] 14 tests from 2 test suites ran. (7161 ms total) 90: [ PASSED ] 14 tests. -90/96 Test #90: MdrunFEPTests ................................ Passed 7.90 sec +90/96 Test #90: MdrunFEPTests ................................ Passed 7.65 sec test 91 Start 91: MdrunPullTests @@ -333042,7 +333342,7 @@ 91: 2 3 5 0.575 nm 0.600 nm 91: 91: There was 1 NOTE -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI process @@ -333076,11 +333376,11 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.123 0.062 199.8 +91: Time: 0.057 0.028 199.4 91: (ns/day) (hour/ns) -91: Performance: 29.458 0.815 +91: Performance: 63.670 0.377 91: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_0.edr as single precision energy file -91: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (308 ms) +91: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (539 ms) 91: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/1 91: Generating 1-4 interactions: fudge = 0.5 91: Pull group 1 'r_1' has 3 atoms @@ -333097,7 +333397,7 @@ 91: 2 3 5 0.301 nm 0.400 nm 91: 91: There was 1 NOTE -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI process @@ -333131,11 +333431,11 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.232 0.116 199.9 +91: Time: 0.062 0.031 199.5 91: (ns/day) (hour/ns) -91: Performance: 15.603 1.538 +91: Performance: 58.438 0.411 91: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_1.edr as single precision energy file -91: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (341 ms) +91: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (554 ms) 91: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/2 91: Generating 1-4 interactions: fudge = 0.5 91: Pull group 1 'r_1' has 3 atoms @@ -333155,7 +333455,7 @@ 91: 3 3 8 0.331 nm 0.400 nm 91: 91: There was 1 NOTE -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI process @@ -333189,11 +333489,11 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.802 0.401 200.0 +91: Time: 0.056 0.028 199.4 91: (ns/day) (hour/ns) -91: Performance: 4.522 5.308 +91: Performance: 64.869 0.370 91: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_2.edr as single precision energy file -91: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (648 ms) +91: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (474 ms) 91: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/3 91: Generating 1-4 interactions: fudge = 0.5 91: Pull group 1 'r_1' has 3 atoms @@ -333212,7 +333512,7 @@ 91: 2 3 5 0.050 nm 0.000 nm 91: 91: There was 1 NOTE -91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +91: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI process @@ -333246,17 +333546,17 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 1.025 0.512 200.0 +91: Time: 0.059 0.030 199.3 91: (ns/day) (hour/ns) -91: Performance: 3.541 6.778 +91: Performance: 61.012 0.393 91: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_3.edr as single precision energy file -91: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (740 ms) -91: [----------] 4 tests from PullTest/PullIntegrationTest (2038 ms total) +91: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (535 ms) +91: [----------] 4 tests from PullTest/PullIntegrationTest (2103 ms total) 91: 91: [----------] Global test environment tear-down -91: [==========] 4 tests from 1 test suite ran. (2077 ms total) +91: [==========] 4 tests from 1 test suite ran. (2194 ms total) 91: [ PASSED ] 4 tests. -91/96 Test #91: MdrunPullTests ............................... Passed 2.37 sec +91/96 Test #91: MdrunPullTests ............................... Passed 2.57 sec test 92 Start 92: MdrunRotationTests @@ -333287,7 +333587,7 @@ 92: trr version: GMX_trn_file (single precision) 92: 92: There were 2 NOTEs -92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +92: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Can not increase nstlist because an NVE ensemble is used 92: Using 1 MPI process @@ -333300,7 +333600,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -138519049 +92: Setting the LD random seed to -71879178 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -333319,13 +333619,13 @@ 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.207 0.103 199.9 +92: Time: 0.259 0.130 199.8 92: (ns/day) (hour/ns) -92: Performance: 43.456 0.552 +92: Performance: 34.615 0.693 92: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (171 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (140 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 92: Enforced rotation: Group 0 (iso-pf) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -333346,7 +333646,7 @@ 92: Reading them from /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/rotref.0.trr. 92: 92: There were 2 NOTEs -92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +92: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Can not increase nstlist because an NVE ensemble is used 92: Using 1 MPI process @@ -333359,7 +333659,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -20094991 +92: Setting the LD random seed to -333393 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -333378,13 +333678,13 @@ 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.369 0.185 199.9 +92: Time: 0.489 0.244 199.9 92: (ns/day) (hour/ns) -92: Performance: 24.350 0.986 +92: Performance: 18.382 1.306 92: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (190 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (253 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 92: Enforced rotation: Group 0 (pm) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -333405,7 +333705,7 @@ 92: Reading them from /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/rotref.0.trr. 92: 92: There were 2 NOTEs -92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +92: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Can not increase nstlist because an NVE ensemble is used 92: Using 1 MPI process @@ -333418,7 +333718,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -29413401 +92: Setting the LD random seed to -1109463461 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -333437,13 +333737,13 @@ 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.720 0.360 200.0 +92: Time: 0.026 0.013 198.7 92: (ns/day) (hour/ns) -92: Performance: 12.484 1.923 +92: Performance: 346.305 0.069 92: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (391 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (22 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 92: Enforced rotation: Group 0 (pm-pf) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -333464,7 +333764,7 @@ 92: Reading them from /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/rotref.0.trr. 92: 92: There were 2 NOTEs -92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +92: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Can not increase nstlist because an NVE ensemble is used 92: Using 1 MPI process @@ -333477,7 +333777,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to 268414972 +92: Setting the LD random seed to -120351814 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -333496,13 +333796,13 @@ 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.859 0.430 200.0 +92: Time: 0.028 0.014 198.7 92: (ns/day) (hour/ns) -92: Performance: 10.459 2.295 +92: Performance: 315.041 0.076 92: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (456 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (26 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 92: Enforced rotation: Group 0 (rm) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -333523,7 +333823,7 @@ 92: Reading them from /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/rotref.0.trr. 92: 92: There were 2 NOTEs -92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +92: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Can not increase nstlist because an NVE ensemble is used 92: Using 1 MPI process @@ -333536,7 +333836,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -144798122 +92: Setting the LD random seed to 2012210158 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -333555,13 +333855,13 @@ 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.227 0.114 199.9 +92: Time: 0.029 0.014 198.7 92: (ns/day) (hour/ns) -92: Performance: 39.542 0.607 +92: Performance: 311.242 0.077 92: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 (121 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 (27 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 92: Enforced rotation: Group 0 (rm-pf) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -333582,7 +333882,7 @@ 92: Reading them from /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/rotref.0.trr. 92: 92: There were 2 NOTEs -92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +92: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Can not increase nstlist because an NVE ensemble is used 92: Using 1 MPI process @@ -333595,7 +333895,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to 1608506861 +92: Setting the LD random seed to -135381001 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -333614,13 +333914,13 @@ 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.019 0.010 198.9 +92: Time: 0.028 0.014 198.6 92: (ns/day) (hour/ns) -92: Performance: 463.332 0.052 +92: Performance: 321.793 0.075 92: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (19 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (26 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 92: Enforced rotation: Group 0 (rm2) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -333641,7 +333941,7 @@ 92: Reading them from /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/rotref.0.trr. 92: 92: There were 2 NOTEs -92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +92: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Can not increase nstlist because an NVE ensemble is used 92: Using 1 MPI process @@ -333654,7 +333954,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -268566541 +92: Setting the LD random seed to -134496297 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -333673,13 +333973,13 @@ 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.026 0.013 199.2 +92: Time: 0.040 0.020 199.1 92: (ns/day) (hour/ns) -92: Performance: 348.934 0.069 +92: Performance: 224.389 0.107 92: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (21 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (40 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 92: Enforced rotation: Group 0 (rm2-pf) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -333700,7 +334000,7 @@ 92: Reading them from /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/rotref.0.trr. 92: 92: There were 2 NOTEs -92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +92: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Can not increase nstlist because an NVE ensemble is used 92: Using 1 MPI process @@ -333713,7 +334013,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -1251999777 +92: Setting the LD random seed to -1342474753 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -333732,13 +334032,13 @@ 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.208 0.104 199.9 +92: Time: 0.028 0.014 198.5 92: (ns/day) (hour/ns) -92: Performance: 43.224 0.555 +92: Performance: 322.928 0.074 92: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (202 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (25 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 92: Enforced rotation: Group 0 (flex) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -333759,7 +334059,7 @@ 92: Reading them from /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/rotref.0.trr. 92: 92: There were 2 NOTEs -92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +92: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Can not increase nstlist because an NVE ensemble is used 92: Using 1 MPI process @@ -333772,7 +334072,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -78473985 +92: Setting the LD random seed to -605051137 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -333791,13 +334091,13 @@ 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.899 0.449 200.0 +92: Time: 0.064 0.032 199.3 92: (ns/day) (hour/ns) -92: Performance: 9.998 2.401 +92: Performance: 140.113 0.171 92: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (465 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (43 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 92: Enforced rotation: Group 0 (flex-t) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -333818,7 +334118,7 @@ 92: Reading them from /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/rotref.0.trr. 92: 92: There were 2 NOTEs -92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +92: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Can not increase nstlist because an NVE ensemble is used 92: Using 1 MPI process @@ -333831,7 +334131,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to 1541611486 +92: Setting the LD random seed to -973422658 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -333850,13 +334150,13 @@ 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.097 0.049 199.8 +92: Time: 0.030 0.015 198.8 92: (ns/day) (hour/ns) -92: Performance: 92.399 0.260 +92: Performance: 293.995 0.082 92: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (57 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (28 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 92: Enforced rotation: Group 0 (flex2) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -333877,7 +334177,7 @@ 92: Reading them from /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/rotref.0.trr. 92: 92: There were 2 NOTEs -92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +92: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Can not increase nstlist because an NVE ensemble is used 92: Using 1 MPI process @@ -333890,7 +334190,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -537168906 +92: Setting the LD random seed to 2036316665 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -333909,13 +334209,13 @@ 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.405 0.203 199.9 +92: Time: 0.039 0.020 199.1 92: (ns/day) (hour/ns) -92: Performance: 22.173 1.082 +92: Performance: 228.024 0.105 92: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (215 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (31 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 92: Enforced rotation: Group 0 (flex2-t) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -333936,7 +334236,7 @@ 92: Reading them from /build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/rotref.0.trr. 92: 92: There were 2 NOTEs -92: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +92: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 92: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 92: Can not increase nstlist because an NVE ensemble is used 92: Using 1 MPI process @@ -333949,7 +334249,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to 796827199 +92: Setting the LD random seed to -1241146722 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -333968,19 +334268,19 @@ 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.054 0.027 199.7 +92: Time: 0.042 0.021 198.8 92: (ns/day) (hour/ns) -92: Performance: 165.888 0.145 +92: Performance: 211.518 0.113 92: Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (35 ms) -92: [----------] 12 tests from RotationWorks/RotationTest (2351 ms total) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (33 ms) +92: [----------] 12 tests from RotationWorks/RotationTest (702 ms total) 92: 92: [----------] Global test environment tear-down -92: [==========] 12 tests from 1 test suite ran. (2369 ms total) +92: [==========] 12 tests from 1 test suite ran. (777 ms total) 92: [ PASSED ] 12 tests. -92/96 Test #92: MdrunRotationTests ........................... Passed 2.80 sec +92/96 Test #92: MdrunRotationTests ........................... Passed 1.12 sec test 93 Start 93: MdrunSimulatorComparison @@ -333993,7 +334293,7 @@ 93: 93: YOU HAVE 82 DISABLED TESTS 93: -93/96 Test #93: MdrunSimulatorComparison ..................... Passed 0.29 sec +93/96 Test #93: MdrunSimulatorComparison ..................... Passed 0.35 sec test 94 Start 94: MdrunVirtualSiteTests @@ -334019,13 +334319,6 @@ 94: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0_input.mdp]: 94: Setting nstcalcenergy (100) equal to nstenergy (4) 94: -94: Generated 3 of the 6 non-bonded parameter combinations -94: -94: Excluding 3 bonded neighbours molecule type 'VSTEST' -94: -94: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero -94: -94: Cleaning up constraints and constant bonded interactions with virtual sites 94: Number of degrees of freedom in T-Coupling group System is 45.00 94: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 94: @@ -334041,10 +334334,17 @@ 94: 94: 94: There were 4 NOTEs +94: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +94: Generated 3 of the 6 non-bonded parameter combinations +94: +94: Excluding 3 bonded neighbours molecule type 'VSTEST' +94: +94: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero +94: +94: Cleaning up constraints and constant bonded interactions with virtual sites 94: 94: This run will generate roughly 0 Mb of data -94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Can not increase nstlist because an NVE ensemble is used 94: Update groups can not be used for this system because an incompatible virtual site type is used 94: @@ -334064,30 +334364,22 @@ 94: 94: Dynamic load balancing report: 94: DLB was off during the run due to low measured imbalance. -94: Average load imbalance: 1.0%. -94: The balanceable part of the MD step is 40%, load imbalance is computed from this. -94: Part of the total run time spent waiting due to load imbalance: 0.4%. +94: Average load imbalance: 9.4%. +94: The balanceable part of the MD step is 36%, load imbalance is computed from this. +94: Part of the total run time spent waiting due to load imbalance: 3.4%. 94: 94: -94: NOTE: 50 % of the run time was spent communicating energies, +94: NOTE: 48 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.860 0.430 200.0 +94: Time: 0.032 0.016 198.5 94: (ns/day) (hour/ns) -94: Performance: 1.808 13.275 -94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +94: Performance: 48.134 0.499 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -94: Reading virtual site types... -94: Reading virtual site types... -94: trr version: GMX_trn_file (single precision) -94: 94: trr version: GMX_trn_file (single precision) 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (440 ms) -94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1_input.mdp]: 94: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -334098,6 +334390,14 @@ 94: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1_input.mdp]: 94: Setting nstcalcenergy (100) equal to nstenergy (4) 94: +94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +94: trr version: GMX_trn_file (single precision) +94: +94: Reading virtual site types... +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (27 ms) +94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 +94: Reading virtual site types... 94: Generated 3 of the 6 non-bonded parameter combinations 94: 94: Excluding 3 bonded neighbours molecule type 'VSTEST' @@ -334105,6 +334405,8 @@ 94: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 94: 94: Cleaning up constraints and constant bonded interactions with virtual sites +94: +94: This run will generate roughly 0 Mb of data 94: Number of degrees of freedom in T-Coupling group System is 45.00 94: 94: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1_input.mdp]: @@ -334118,10 +334420,8 @@ 94: 94: 94: -94: This run will generate roughly 0 Mb of data -94: 94: There were 4 NOTEs -94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +94: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Can not increase nstlist because an NVE ensemble is used 94: Update groups can not be used for this system because an incompatible virtual site type is used @@ -334142,27 +334442,33 @@ 94: 94: Dynamic load balancing report: 94: DLB was off during the run due to low measured imbalance. -94: Average load imbalance: 7.5%. -94: The balanceable part of the MD step is 37%, load imbalance is computed from this. -94: Part of the total run time spent waiting due to load imbalance: 2.8%. -94: +94: Average load imbalance: 15.7%. +94: The balanceable part of the MD step is 36%, load imbalance is computed from this. +94: Part of the total run time spent waiting due to load imbalance: 5.6%. +94: +94: NOTE: 5.6 % of the available CPU time was lost due to load imbalance +94: in the domain decomposition. +94: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) +94: You can also consider manually changing the decomposition (option -dd); +94: e.g. by using fewer domains along the box dimension in which there is +94: considerable inhomogeneity in the simulated system. 94: -94: NOTE: 46 % of the run time was spent communicating energies, +94: NOTE: 49 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.014 0.007 198.4 +94: Time: 0.080 0.040 199.5 94: (ns/day) (hour/ns) -94: Performance: 107.514 0.223 +94: Performance: 19.290 1.244 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -94: Reading virtual site types... -94: Reading virtual site types... 94: 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (14 ms) +94: Reading virtual site types... +94: Reading virtual site types... +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (51 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2_input.mdp]: @@ -334198,7 +334504,7 @@ 94: There were 4 NOTEs 94: 94: This run will generate roughly 0 Mb of data -94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +94: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Can not increase nstlist because an NVE ensemble is used 94: Update groups can not be used for this system because an incompatible virtual site type is used @@ -334219,18 +334525,18 @@ 94: 94: Dynamic load balancing report: 94: DLB was off during the run due to low measured imbalance. -94: Average load imbalance: 8.9%. -94: The balanceable part of the MD step is 37%, load imbalance is computed from this. -94: Part of the total run time spent waiting due to load imbalance: 3.3%. +94: Average load imbalance: 8.3%. +94: The balanceable part of the MD step is 38%, load imbalance is computed from this. +94: Part of the total run time spent waiting due to load imbalance: 3.2%. 94: 94: -94: NOTE: 48 % of the run time was spent communicating energies, +94: NOTE: 47 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.030 0.015 199.3 +94: Time: 0.022 0.011 198.1 94: (ns/day) (hour/ns) -94: Performance: 52.237 0.459 +94: Performance: 69.291 0.346 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) @@ -334239,7 +334545,7 @@ 94: Reading virtual site types... 94: 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (22 ms) +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (19 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]: @@ -334283,7 +334589,7 @@ 94: Note that mdrun will redetermine rlist based on the actual pair-list setup 94: 94: This run will generate roughly 0 Mb of data -94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +94: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 94: @@ -334302,22 +334608,22 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 48 % of the run time was spent communicating energies, +94: NOTE: 47 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.020 0.010 199.0 +94: Time: 0.020 0.010 197.8 94: (ns/day) (hour/ns) -94: Performance: 78.181 0.307 +94: Performance: 78.785 0.305 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading virtual site types... -94: Reading virtual site types... 94: +94: Reading virtual site types... 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (19 ms) +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (45 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]: @@ -334346,6 +334652,12 @@ 94: error significantly. 94: 94: +94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm +94: +94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm +94: +94: Note that mdrun will redetermine rlist based on the actual pair-list setup +94: 94: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]: 94: You are using a plain Coulomb cut-off, which might produce artifacts. 94: You might want to consider using PME electrostatics. @@ -334354,14 +334666,8 @@ 94: 94: There were 4 NOTEs 94: -94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm -94: -94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm -94: -94: Note that mdrun will redetermine rlist based on the actual pair-list setup -94: 94: This run will generate roughly 0 Mb of data -94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +94: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 94: @@ -334380,22 +334686,22 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 47 % of the run time was spent communicating energies, +94: NOTE: 46 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.015 0.007 198.4 +94: Time: 0.019 0.010 197.8 94: (ns/day) (hour/ns) -94: Performance: 105.271 0.228 +94: Performance: 80.338 0.299 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -94: Reading virtual site types... 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -94: +94: Reading virtual site types... 94: Reading virtual site types... 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (16 ms) +94: +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (45 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]: @@ -334424,6 +334730,12 @@ 94: error significantly. 94: 94: +94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm +94: +94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm +94: +94: Note that mdrun will redetermine rlist based on the actual pair-list setup +94: 94: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]: 94: You are using a plain Coulomb cut-off, which might produce artifacts. 94: You might want to consider using PME electrostatics. @@ -334432,14 +334744,8 @@ 94: 94: There were 4 NOTEs 94: -94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm -94: -94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm -94: -94: Note that mdrun will redetermine rlist based on the actual pair-list setup -94: 94: This run will generate roughly 0 Mb of data -94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +94: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 94: @@ -334458,22 +334764,22 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 49 % of the run time was spent communicating energies, +94: NOTE: 47 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.066 0.033 199.7 +94: Time: 0.020 0.010 198.2 94: (ns/day) (hour/ns) -94: Performance: 23.464 1.023 +94: Performance: 78.276 0.307 +94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpReading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -94: ectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading virtual site types... 94: Reading virtual site types... 94: 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (42 ms) +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (45 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6_input.mdp]: @@ -334497,9 +334803,9 @@ 94: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 94: 94: Cleaning up constraints and constant bonded interactions with virtual sites -94: Number of degrees of freedom in T-Coupling group System is 45.00 94: 94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +94: Number of degrees of freedom in T-Coupling group System is 45.00 94: 94: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6_input.mdp]: 94: There are 6 non-linear virtual site constructions. Their contribution to @@ -334522,7 +334828,7 @@ 94: Note that mdrun will redetermine rlist based on the actual pair-list setup 94: 94: This run will generate roughly 0 Mb of data -94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +94: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 94: @@ -334545,18 +334851,18 @@ 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.014 0.007 198.4 +94: Time: 0.023 0.012 198.3 94: (ns/day) (hour/ns) -94: Performance: 112.452 0.213 +94: Performance: 66.781 0.359 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading virtual site types... -94: Reading virtual site types... 94: +94: Reading virtual site types... 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (17 ms) +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (47 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7_input.mdp]: @@ -334596,6 +334902,8 @@ 94: 94: Note that mdrun will redetermine rlist based on the actual pair-list setup 94: +94: This run will generate roughly 0 Mb of data +94: 94: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7_input.mdp]: 94: You are using a plain Coulomb cut-off, which might produce artifacts. 94: You might want to consider using PME electrostatics. @@ -334603,9 +334911,7 @@ 94: 94: 94: There were 5 NOTEs -94: -94: This run will generate roughly 0 Mb of data -94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +94: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 94: @@ -334624,13 +334930,13 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 47 % of the run time was spent communicating energies, +94: NOTE: 46 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.014 0.007 198.4 +94: Time: 0.019 0.009 198.4 94: (ns/day) (hour/ns) -94: Performance: 108.829 0.221 +94: Performance: 83.308 0.288 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) @@ -334639,7 +334945,7 @@ 94: Reading virtual site types... 94: 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (15 ms) +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (45 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8_input.mdp]: @@ -334673,12 +334979,6 @@ 94: error significantly. 94: 94: -94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm -94: -94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm -94: -94: Note that mdrun will redetermine rlist based on the actual pair-list setup -94: 94: NOTE 5 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8_input.mdp]: 94: You are using a plain Coulomb cut-off, which might produce artifacts. 94: You might want to consider using PME electrostatics. @@ -334687,8 +334987,14 @@ 94: 94: There were 5 NOTEs 94: +94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm +94: +94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm +94: +94: Note that mdrun will redetermine rlist based on the actual pair-list setup +94: 94: This run will generate roughly 0 Mb of data -94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +94: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 94: @@ -334707,13 +335013,13 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 49 % of the run time was spent communicating energies, +94: NOTE: 47 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.059 0.030 199.6 +94: Time: 0.020 0.010 197.7 94: (ns/day) (hour/ns) -94: Performance: 26.308 0.912 +94: Performance: 77.430 0.310 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) @@ -334722,7 +335028,7 @@ 94: Reading virtual site types... 94: 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (125 ms) +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (44 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9_input.mdp]: @@ -334758,7 +335064,7 @@ 94: There were 4 NOTEs 94: 94: This run will generate roughly 0 Mb of data -94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +94: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Can not increase nstlist because an NVE ensemble is used 94: Update groups can not be used for this system because an incompatible virtual site type is used @@ -334779,28 +335085,35 @@ 94: 94: Dynamic load balancing report: 94: DLB was off during the run due to low measured imbalance. -94: Average load imbalance: 3.5%. -94: The balanceable part of the MD step is 38%, load imbalance is computed from this. -94: Part of the total run time spent waiting due to load imbalance: 1.3%. +94: Average load imbalance: 7.7%. +94: The balanceable part of the MD step is 39%, load imbalance is computed from this. +94: Part of the total run time spent waiting due to load imbalance: 3.0%. 94: 94: 94: NOTE: 48 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.023 0.011 199.0 +94: Time: 0.043 0.022 198.9 94: (ns/day) (hour/ns) -94: Performance: 68.190 0.352 +94: Performance: 35.655 0.673 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading virtual site types... -94: Reading virtual site types... 94: +94: Reading virtual site types... 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (17 ms) +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (30 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 +94: Generated 3 of the 6 non-bonded parameter combinations +94: +94: Excluding 3 bonded neighbours molecule type 'VSTEST' +94: +94: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero +94: +94: Cleaning up constraints and constant bonded interactions with virtual sites 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10_input.mdp]: 94: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -334811,15 +335124,6 @@ 94: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10_input.mdp]: 94: Setting nstcalcenergy (100) equal to nstenergy (4) 94: -94: Generated 3 of the 6 non-bonded parameter combinations -94: -94: Excluding 3 bonded neighbours molecule type 'VSTEST' -94: -94: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero -94: -94: Cleaning up constraints and constant bonded interactions with virtual sites -94: -94: This run will generate roughly 0 Mb of data 94: Number of degrees of freedom in T-Coupling group System is 45.00 94: 94: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10_input.mdp]: @@ -334834,7 +335138,9 @@ 94: 94: 94: There were 4 NOTEs -94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +94: +94: This run will generate roughly 0 Mb of data +94: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Can not increase nstlist because an NVE ensemble is used 94: Update groups can not be used for this system because an incompatible virtual site type is used @@ -334855,18 +335161,18 @@ 94: 94: Dynamic load balancing report: 94: DLB was off during the run due to low measured imbalance. -94: Average load imbalance: 5.4%. +94: Average load imbalance: 6.9%. 94: The balanceable part of the MD step is 42%, load imbalance is computed from this. -94: Part of the total run time spent waiting due to load imbalance: 2.3%. +94: Part of the total run time spent waiting due to load imbalance: 2.9%. 94: 94: -94: NOTE: 50 % of the run time was spent communicating energies, +94: NOTE: 49 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.111 0.056 199.8 +94: Time: 0.054 0.027 199.1 94: (ns/day) (hour/ns) -94: Performance: 13.995 1.715 +94: Performance: 28.850 0.832 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) @@ -334875,7 +335181,7 @@ 94: Reading virtual site types... 94: 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (60 ms) +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (35 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 (0 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 @@ -334906,12 +335212,6 @@ 94: error significantly. 94: 94: -94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm -94: -94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm -94: -94: Note that mdrun will redetermine rlist based on the actual pair-list setup -94: 94: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12_input.mdp]: 94: You are using a plain Coulomb cut-off, which might produce artifacts. 94: You might want to consider using PME electrostatics. @@ -334920,8 +335220,14 @@ 94: 94: There were 4 NOTEs 94: +94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm +94: +94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm +94: +94: Note that mdrun will redetermine rlist based on the actual pair-list setup +94: 94: This run will generate roughly 0 Mb of data -94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +94: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 94: @@ -334940,13 +335246,13 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 49 % of the run time was spent communicating energies, +94: NOTE: 46 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.038 0.019 199.4 +94: Time: 0.022 0.011 197.6 94: (ns/day) (hour/ns) -94: Performance: 40.764 0.589 +94: Performance: 70.905 0.338 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) @@ -334955,7 +335261,7 @@ 94: Reading virtual site types... 94: 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (28 ms) +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (46 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13_input.mdp]: @@ -334984,22 +335290,22 @@ 94: error significantly. 94: 94: -94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm -94: -94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm -94: -94: Note that mdrun will redetermine rlist based on the actual pair-list setup -94: 94: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13_input.mdp]: 94: You are using a plain Coulomb cut-off, which might produce artifacts. 94: You might want to consider using PME electrostatics. 94: 94: 94: +94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm +94: +94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm +94: +94: Note that mdrun will redetermine rlist based on the actual pair-list setup +94: 94: There were 4 NOTEs 94: 94: This run will generate roughly 0 Mb of data -94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +94: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 94: @@ -335018,13 +335324,13 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 50 % of the run time was spent communicating energies, +94: NOTE: 45 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.172 0.086 199.9 +94: Time: 0.018 0.009 197.7 94: (ns/day) (hour/ns) -94: Performance: 9.012 2.663 +94: Performance: 85.900 0.279 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) @@ -335033,7 +335339,7 @@ 94: Reading virtual site types... 94: 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (102 ms) +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (46 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 (0 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 @@ -335047,6 +335353,7 @@ 94: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15_input.mdp]: 94: Setting nstcalcenergy (100) equal to nstenergy (4) 94: +94: Number of degrees of freedom in T-Coupling group System is 45.00 94: Generated 3 of the 6 non-bonded parameter combinations 94: 94: Excluding 3 bonded neighbours molecule type 'VSTEST' @@ -335054,7 +335361,6 @@ 94: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 94: 94: Cleaning up constraints and constant bonded interactions with virtual sites -94: Number of degrees of freedom in T-Coupling group System is 45.00 94: 94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 94: @@ -335064,12 +335370,6 @@ 94: error significantly. 94: 94: -94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm -94: -94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm -94: -94: Note that mdrun will redetermine rlist based on the actual pair-list setup -94: 94: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15_input.mdp]: 94: You are using a plain Coulomb cut-off, which might produce artifacts. 94: You might want to consider using PME electrostatics. @@ -335077,10 +335377,16 @@ 94: 94: 94: There were 4 NOTEs +94: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +94: +94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm +94: +94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm +94: +94: Note that mdrun will redetermine rlist based on the actual pair-list setup 94: 94: This run will generate roughly 0 Mb of data -94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 94: 94: Update groups can not be used for this system because an incompatible virtual site type is used @@ -335098,24 +335404,20 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 50 % of the run time was spent communicating energies, +94: NOTE: 48 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 1.048 0.524 200.0 +94: Time: 0.036 0.018 198.7 94: (ns/day) (hour/ns) -94: Performance: 1.484 16.169 +94: Performance: 43.160 0.556 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +94: 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -94: Reading virtual site types... -94: Reading virtual site types... 94: 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (636 ms) -94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 -94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]: 94: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 94: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -335125,6 +335427,11 @@ 94: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]: 94: Setting nstcalcenergy (100) equal to nstenergy (4) 94: +94: Number of degrees of freedom in T-Coupling group System is 45.00 +94: Reading virtual site types... +94: Reading virtual site types... +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (54 ms) +94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 94: Generated 3 of the 6 non-bonded parameter combinations 94: 94: Excluding 3 bonded neighbours molecule type 'VSTEST' @@ -335132,7 +335439,6 @@ 94: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 94: 94: Cleaning up constraints and constant bonded interactions with virtual sites -94: Number of degrees of freedom in T-Coupling group System is 45.00 94: 94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 94: @@ -335142,10 +335448,6 @@ 94: error significantly. 94: 94: -94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm -94: -94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm -94: 94: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]: 94: You are using a plain Coulomb cut-off, which might produce artifacts. 94: You might want to consider using PME electrostatics. @@ -335153,12 +335455,16 @@ 94: 94: 94: There were 4 NOTEs +94: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +94: +94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm +94: +94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm 94: 94: Note that mdrun will redetermine rlist based on the actual pair-list setup 94: 94: This run will generate roughly 0 Mb of data -94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 94: 94: Update groups can not be used for this system because an incompatible virtual site type is used @@ -335176,13 +335482,13 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 49 % of the run time was spent communicating energies, +94: NOTE: 47 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.099 0.050 199.7 +94: Time: 0.018 0.009 198.2 94: (ns/day) (hour/ns) -94: Performance: 15.694 1.529 +94: Performance: 83.701 0.287 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) @@ -335191,7 +335497,7 @@ 94: Reading virtual site types... 94: 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (59 ms) +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (43 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 (0 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 @@ -335222,14 +335528,6 @@ 94: error significantly. 94: 94: -94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm -94: -94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm -94: -94: Note that mdrun will redetermine rlist based on the actual pair-list setup -94: -94: This run will generate roughly 0 Mb of data -94: 94: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18_input.mdp]: 94: You are using a plain Coulomb cut-off, which might produce artifacts. 94: You might want to consider using PME electrostatics. @@ -335237,7 +335535,15 @@ 94: 94: 94: There were 4 NOTEs -94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +94: +94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm +94: +94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm +94: +94: Note that mdrun will redetermine rlist based on the actual pair-list setup +94: +94: This run will generate roughly 0 Mb of data +94: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 94: @@ -335256,22 +335562,22 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 49 % of the run time was spent communicating energies, +94: NOTE: 47 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.078 0.039 199.6 +94: Time: 0.022 0.011 198.6 94: (ns/day) (hour/ns) -94: Performance: 19.857 1.209 +94: Performance: 71.770 0.334 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -94: Reading virtual site types... -94: Reading virtual site types... 94: 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (51 ms) +94: Reading virtual site types... +94: Reading virtual site types... +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (44 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19_input.mdp]: @@ -335283,6 +335589,7 @@ 94: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19_input.mdp]: 94: Setting nstcalcenergy (100) equal to nstenergy (4) 94: +94: Number of degrees of freedom in T-Coupling group System is 45.00 94: Generated 3 of the 6 non-bonded parameter combinations 94: 94: Excluding 3 bonded neighbours molecule type 'VSTEST' @@ -335290,7 +335597,6 @@ 94: Taking velocities from '/build/reproducible-path/gromacs-2025.1/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 94: 94: Cleaning up constraints and constant bonded interactions with virtual sites -94: Number of degrees of freedom in T-Coupling group System is 45.00 94: 94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 94: @@ -335307,6 +335613,8 @@ 94: 94: 94: There were 4 NOTEs +94: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: 94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 94: @@ -335315,8 +335623,6 @@ 94: Note that mdrun will redetermine rlist based on the actual pair-list setup 94: 94: This run will generate roughly 0 Mb of data -94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 94: 94: Update groups can not be used for this system because an incompatible virtual site type is used @@ -335334,22 +335640,22 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 48 % of the run time was spent communicating energies, +94: NOTE: 47 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.025 0.013 199.2 +94: Time: 0.017 0.009 198.2 94: (ns/day) (hour/ns) -94: Performance: 62.067 0.387 +94: Performance: 89.810 0.267 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -94: Reading virtual site types... 94: -94: Reading virtual site types... 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (22 ms) +94: Reading virtual site types... +94: Reading virtual site types... +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (42 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20_input.mdp]: @@ -335384,16 +335690,16 @@ 94: 94: 94: +94: There were 4 NOTEs +94: 94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 94: 94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm 94: 94: Note that mdrun will redetermine rlist based on the actual pair-list setup 94: -94: There were 4 NOTEs -94: 94: This run will generate roughly 0 Mb of data -94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +94: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 94: @@ -335416,18 +335722,18 @@ 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.018 0.009 198.9 +94: Time: 0.018 0.009 198.3 94: (ns/day) (hour/ns) -94: Performance: 87.901 0.273 +94: Performance: 83.647 0.287 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -94: 94: Reading virtual site types... 94: Reading virtual site types... 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (19 ms) +94: +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (42 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 (0 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/22 @@ -335456,16 +335762,9 @@ 94: Excluding 3 bonded neighbours molecule type 'VSTEST' 94: 94: Cleaning up constraints and constant bonded interactions with virtual sites -94: Number of degrees of freedom in T-Coupling group System is 45.00 94: 94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 94: -94: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27_input.mdp]: -94: There are 6 non-linear virtual site constructions. Their contribution to -94: the energy error is approximated. In most cases this does not affect the -94: error significantly. -94: -94: 94: Calculated rlist for 1x1 atom pair-list as 0.732 nm, buffer size 0.032 nm 94: 94: Set rlist, assuming 4x4 atom pair-list, to 0.728 nm, buffer size 0.028 nm @@ -335473,6 +335772,13 @@ 94: Note that mdrun will redetermine rlist based on the actual pair-list setup 94: 94: This run will generate roughly 0 Mb of data +94: Number of degrees of freedom in T-Coupling group System is 45.00 +94: +94: NOTE 3 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27_input.mdp]: +94: There are 6 non-linear virtual site constructions. Their contribution to +94: the energy error is approximated. In most cases this does not affect the +94: error significantly. +94: 94: 94: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27_input.mdp]: 94: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -335481,7 +335787,7 @@ 94: 94: 94: There were 4 NOTEs -94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +94: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Changing nstlist from 8 to 100, rlist from 0.728 to 0.805 94: @@ -335500,22 +335806,22 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 47 % of the run time was spent communicating energies, +94: NOTE: 48 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.014 0.007 198.4 +94: Time: 0.035 0.018 198.9 94: (ns/day) (hour/ns) -94: Performance: 110.322 0.218 +94: Performance: 44.245 0.542 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -94: 94: Reading virtual site types... 94: Reading virtual site types... 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (18 ms) +94: +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (76 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]: @@ -335542,12 +335848,6 @@ 94: error significantly. 94: 94: -94: Calculated rlist for 1x1 atom pair-list as 0.732 nm, buffer size 0.032 nm -94: -94: Set rlist, assuming 4x4 atom pair-list, to 0.728 nm, buffer size 0.028 nm -94: -94: Note that mdrun will redetermine rlist based on the actual pair-list setup -94: 94: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]: 94: You are using a plain Coulomb cut-off, which might produce artifacts. 94: You might want to consider using PME electrostatics. @@ -335556,8 +335856,14 @@ 94: 94: There were 4 NOTEs 94: +94: Calculated rlist for 1x1 atom pair-list as 0.732 nm, buffer size 0.032 nm +94: +94: Set rlist, assuming 4x4 atom pair-list, to 0.728 nm, buffer size 0.028 nm +94: +94: Note that mdrun will redetermine rlist based on the actual pair-list setup +94: 94: This run will generate roughly 0 Mb of data -94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +94: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Changing nstlist from 8 to 100, rlist from 0.728 to 0.805 94: @@ -335576,22 +335882,22 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 47 % of the run time was spent communicating energies, +94: NOTE: 46 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.017 0.008 198.8 +94: Time: 0.018 0.009 197.8 94: (ns/day) (hour/ns) -94: Performance: 92.895 0.258 +94: Performance: 86.453 0.278 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -94: Reading virtual site types... 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -94: +94: Reading virtual site types... 94: Reading virtual site types... 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (20 ms) +94: +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (68 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]: @@ -335603,12 +335909,12 @@ 94: NOTE 2 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]: 94: Setting nstcalcenergy (100) equal to nstenergy (4) 94: +94: Number of degrees of freedom in T-Coupling group System is 45.00 94: Generated 3 of the 6 non-bonded parameter combinations 94: 94: Excluding 3 bonded neighbours molecule type 'VSTEST' 94: 94: Cleaning up constraints and constant bonded interactions with virtual sites -94: Number of degrees of freedom in T-Coupling group System is 45.00 94: 94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 94: @@ -335618,12 +335924,6 @@ 94: error significantly. 94: 94: -94: Calculated rlist for 1x1 atom pair-list as 0.732 nm, buffer size 0.032 nm -94: -94: Set rlist, assuming 4x4 atom pair-list, to 0.728 nm, buffer size 0.028 nm -94: -94: Note that mdrun will redetermine rlist based on the actual pair-list setup -94: 94: NOTE 4 [file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]: 94: You are using a plain Coulomb cut-off, which might produce artifacts. 94: You might want to consider using PME electrostatics. @@ -335631,10 +335931,16 @@ 94: 94: 94: There were 4 NOTEs +94: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) +94: +94: Calculated rlist for 1x1 atom pair-list as 0.732 nm, buffer size 0.032 nm +94: +94: Set rlist, assuming 4x4 atom pair-list, to 0.728 nm, buffer size 0.028 nm +94: +94: Note that mdrun will redetermine rlist based on the actual pair-list setup 94: 94: This run will generate roughly 0 Mb of data -94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Changing nstlist from 8 to 100, rlist from 0.728 to 0.805 94: 94: Update groups can not be used for this system because an incompatible virtual site type is used @@ -335652,22 +335958,22 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 47 % of the run time was spent communicating energies, +94: NOTE: 50 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.016 0.008 198.0 +94: Time: 0.220 0.110 199.8 94: (ns/day) (hour/ns) -94: Performance: 93.359 0.257 +94: Performance: 7.049 3.405 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) -94: Reading virtual site types... -94: Reading virtual site types... 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.1-Debian_2025.1_1 (single precision) 94: 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (21 ms) +94: Reading virtual site types... +94: Reading virtual site types... +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (169 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 (0 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/31 @@ -335680,12 +335986,12 @@ 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/34 (0 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 (0 ms) -94: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (1777 ms total) +94: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (1075 ms total) 94: 94: [----------] Global test environment tear-down -94: [==========] 37 tests from 2 test suites ran. (1817 ms total) +94: [==========] 37 tests from 2 test suites ran. (1170 ms total) 94: [ PASSED ] 37 tests. -94/96 Test #94: MdrunVirtualSiteTests ........................ Passed 2.19 sec +94/96 Test #94: MdrunVirtualSiteTests ........................ Passed 1.64 sec test 95 Start 95: EnsembleHistogramPotentialPlugin.ForceCalc @@ -335704,7 +336010,7 @@ 95: [----------] Global test environment tear-down 95: [==========] 1 test from 1 test suite ran. (0 ms total) 95: [ PASSED ] 1 test. -95/96 Test #95: EnsembleHistogramPotentialPlugin.ForceCalc ... Passed 0.26 sec +95/96 Test #95: EnsembleHistogramPotentialPlugin.ForceCalc ... Passed 0.27 sec test 96 Start 96: EnsembleBoundingPotentialPlugin.ForceCalc @@ -335723,20 +336029,20 @@ 96: [----------] Global test environment tear-down 96: [==========] 1 test from 1 test suite ran. (0 ms total) 96: [ PASSED ] 1 test. -96/96 Test #96: EnsembleBoundingPotentialPlugin.ForceCalc .... Passed 0.26 sec +96/96 Test #96: EnsembleBoundingPotentialPlugin.ForceCalc .... Passed 0.28 sec 100% tests passed, 0 tests failed out of 96 Label Time Summary: -GTest = 402.11 sec*proc (92 tests) -IntegrationTest = 225.85 sec*proc (31 tests) -MpiTest = 241.54 sec*proc (23 tests) -QuickGpuTest = 82.26 sec*proc (23 tests) -SlowGpuTest = 237.36 sec*proc (14 tests) -SlowTest = 132.91 sec*proc (14 tests) -UnitTest = 43.36 sec*proc (47 tests) +GTest = 1215.73 sec*proc (92 tests) +IntegrationTest = 768.34 sec*proc (31 tests) +MpiTest = 896.01 sec*proc (23 tests) +QuickGpuTest = 208.40 sec*proc (23 tests) +SlowGpuTest = 770.84 sec*proc (14 tests) +SlowTest = 370.66 sec*proc (14 tests) +UnitTest = 76.73 sec*proc (47 tests) -Total Test time (real) = 222.39 sec +Total Test time (real) = 592.09 sec touch build-mpi dh_testdir (mkdir -p build/documentation ; cd build/documentation; \ @@ -335868,12 +336174,12 @@ -- Performing Test _callconv_ - Success -- Checking for GCC x86 inline asm -- Checking for GCC x86 inline asm - supported --- Detected build CPU vendor - Intel --- Detected build CPU brand - Intel Core Processor (Haswell) --- Detected build CPU family - 6 --- Detected build CPU model - 60 --- Detected build CPU stepping - 1 --- Detected build CPU features - aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma hle htt intel lahf mmx msr pcid pclmuldq pdpe1gb popcnt pse rdrnd rdtscp rtm sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic +-- Detected build CPU vendor - AMD +-- Detected build CPU brand - AMD Opteron 62xx class CPU +-- Detected build CPU family - 21 +-- Detected build CPU model - 1 +-- Detected build CPU stepping - 2 +-- Detected build CPU features - aes amd apic avx clfsh cmov cx8 cx16 lahf misalignsse mmx msr pclmuldq pdpe1gb popcnt pse rdtscp sse2 sse3 sse4a sse4.1 sse4.2 ssse3 x2apic -- Checking for 64-bit off_t -- Checking for 64-bit off_t - present -- Checking for fseeko/ftello @@ -335951,10 +336257,10 @@ -- Performing Test HAVE_NO_IMPLICIT_INT_FLOAT_CONVERSION - Success -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "8.1.3", minimum required is "4.0.0") found components: pygments -- Found LATEX: /usr/bin/latex --- Configuring done (26.6s) --- Generating done (0.9s) +-- Configuring done (31.1s) +-- Generating done (1.4s) -- Build files have been written to: /build/reproducible-path/gromacs-2025.1/build/documentation -/usr/bin/make -j42 manual -C build/documentation +/usr/bin/make -j20 manual -C build/documentation make[1]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/cmake -P /build/reproducible-path/gromacs-2025.1/build/documentation/CMakeFiles/VerifyGlobs.cmake /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.1 -B/build/reproducible-path/gromacs-2025.1/build/documentation --check-build-system CMakeFiles/Makefile.cmake 0 @@ -335974,556 +336280,484 @@ cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/docs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/docs /build/reproducible-path/gromacs-2025.1/build/documentation/docs/CMakeFiles/sphinx-image-conversion.dir/DependInfo.cmake "--color=" 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-I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/bwlzh.c -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT 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'/build/reproducible-path/gromacs-2025.1/build/documentation' +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -MF 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/build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/atomic.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-deprecated-non-prototype -MD -MT src/gromacs/CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/crc32.c.o -MF CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/crc32.c.o.d -o CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/crc32.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/external/zlib/crc32.c +/usr/bin/make -f docs/CMakeFiles/sphinx-image-conversion.dir/build.make docs/CMakeFiles/sphinx-image-conversion.dir/build +cd 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src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/parser.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/errhandler.cpp -cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT 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'/build/reproducible-path/gromacs-2025.1/build/documentation' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +cd /build/reproducible-path/gromacs-2025.1 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.1-Debian_2025.1_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.1 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.1/build/documentation/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.1/build/documentation/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.1-1 -P /build/reproducible-path/gromacs-2025.1/cmake/gmxGenerateVersionInfoWithoutGit.cmake +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -c 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-I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractsection.cpp.o -MF CMakeFiles/options.dir/abstractsection.cpp.o.d -o CMakeFiles/options.dir/abstractsection.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/abstractsection.cpp -cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. 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-DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_abf.cpp -cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/basicoptions.cpp.o -MF CMakeFiles/options.dir/basicoptions.cpp.o.d -o CMakeFiles/options.dir/basicoptions.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/basicoptions.cpp +cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/alltoall.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/alltoall.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/alltoall.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/alltoall.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/build -cd 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CMakeFiles/options.dir/behaviorcollection.cpp.o.d -o CMakeFiles/options.dir/behaviorcollection.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/behaviorcollection.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/plots/sgangle.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/sgangle.pdf +cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 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VERSION_OUT=/build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/conf.py -D CMAKE_MINIMUM_REQUIRED_VERSION=3.28 -D EXPECTED_DOXYGEN_VERSION=1.8.5 -D EXPECTED_SPHINX_VERSION=4.0.0 -D GMX_ADMIN_DIR=/build/reproducible-path/gromacs-2025.1/admin -D GMX_CLANG_MINIMUM_REQUIRED_VERSION=14 -D GMX_GCC_MINIMUM_REQUIRED_VERSION=11 -D GMX_LMFIT_REQUIRED_VERSION=7.0 -D "GMX_MANUAL_DOI_STRING=This is not a release build of GROMACS, so please reference one of the GROMACS papers and the base release of the manual." -D GMX_TNG_MINIMUM_REQUIRED_VERSION=1.7.10 -D "GMX_SOURCE_DOI_STRING=This is not a release build of GROMACS. Please reference one of the GROMACS papers, as well as the base release that this version is built from. Also, please state what modifcations have been performed or where the version was sourced from." -D GMXAPI_PYTHON_STAGING_DIR=/build/reproducible-path/gromacs-2025.1/build/documentation/python_packaging/gmxapi/gmxapi_staging -D IMAGE_CONVERT_STRING=gmx_image_convert_possible -D REGRESSIONTEST_VERSION=2025.1 -D GMX_CUDA_MINIMUM_REQUIRED_COMPUTE_CAPABILITY=5.0 -D GMX_CUDA_MINIMUM_REQUIRED_VERSION=12.1 -D REQUIRED_OPENCL_MIN_VERSION= -D REGRESSIONTEST_MD5SUM_STRING=unknown -D RELENG_PATH= -D SOURCE_MD5SUM=unknown -D SPHINX_EXTENSION_PATH=/build/reproducible-path/gromacs-2025.1/docs -D "GMX_CURRENT_CONTRIBUTORS_STRING=Mark Abraham, Andrey Alekseenko, Brian Andrews, Vladimir Basov, Paul Bauer, Hugh Bird, Eliane Briand, Ania Brown, Mahesh Doijade, Giacomo Fiorin, Stefan Fleischmann, Sergey Gorelov, Gilles Gouaillardet, Alan Gray, M. Eric Irrgang, Farzaneh Jalalypour, Petter Johansson, Carsten Kutzner, Grzegorz Łazarski, Justin A. Lemkul, Magnus Lundborg, Pascal Merz, Vedran Miletić, Dmitry Morozov, Lukas Müllender, Julien Nabet, Szilárd Páll, Andrea Pasquadibisceglie, Michele Pellegrino, Nicola Piasentin, Daniele Rapetti, Muhammad Umair Sadiq, Hubert Santuz, Roland Schulz, Michael Shirts, Tatiana Shugaeva, Alexey Shvetsov, Philip Turner, Alessandra Villa, Sebastian Wingbermühle" -D "GMX_PREVIOUS_CONTRIBUTORS_STRING=Emile Apol, Rossen Apostolov, James Barnett, Herman J.C. Berendsen, Cathrine Bergh, Par Bjelkmar, Christian Blau, Viacheslav Bolnykh, Kevin Boyd, Aldert van Buuren, Carlo Camilloni, Rudi van Drunen, Anton Feenstra, Oliver Fleetwood, Vytas Gapsys, Gaurav Garg, Gerrit Groenhof, Bert de Groot, Anca Hamuraru, Vincent Hindriksen, Victor Holanda, Aleksei Iupinov, Joe Jordan, Christoph Junghans, Prashanth Kanduri, Dimitrios Karkoulis, Peter Kasson, Sebastian Kehl, Sebastian Keller, Jiri Kraus, Per Larsson, Viveca Lindahl, Erik Marklund, Pieter Meulenhoff, Teemu Murtola, Sander Pronk, Alfons Sijbers, Balint Soproni, David van der Spoel, Peter Tieleman, Carsten Uphoff, Jon Vincent, Teemu Virolainen, Christian Wennberg, Maarten Wolf, Artem Zhmurov" -D "GMX_CURRENT_PROJECT_LEADERS_STRING=Berk Hess, Erik Lindahl" -P /build/reproducible-path/gromacs-2025.1/cmake/gmxConfigureVersionInfo.cmake +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E touch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/conf.py +[ 0%] Built target internal_rpc_xdr +cd /build/reproducible-path/gromacs-2025.1/build/documentation/_deps/muparser-build && /usr/bin/c++ -DGMX_DOUBLE=0 -DMUPARSERLIB_EXPORTS -DMUPARSER_DLL -D_DEBUG -Dmuparser_EXPORTS -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wno-long-long -pedantic -g -std=c++11 -fPIC -MD -MT _deps/muparser-build/CMakeFiles/muparser.dir/src/muParserBytecode.cpp.o -MF CMakeFiles/muparser.dir/src/muParserBytecode.cpp.o.d -o CMakeFiles/muparser.dir/src/muParserBytecode.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/muparser/src/muParserBytecode.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/index.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/index.rst -cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-deprecated-non-prototype -MD -MT src/gromacs/CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/inflate.c.o -MF CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/inflate.c.o.d -o CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/inflate.c.o -c 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-I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_send_recv.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_send_recv.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_send_recv.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/p2p_send_recv.cpp -cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 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'/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2025/major/performance.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2025/major/performance.rst -[ 0%] Built target gmx_objlib -cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o -c 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/build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2025/major/bugs-fixed.rst -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/release-notes/2025/major/removed-functionality.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2025/major/removed-functionality.rst -[ 0%] Built target lmfit_objlib -cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC 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/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/src/once.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/user-guide/index.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/user-guide/index.rst -cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/subst-im.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/functions/plots/subst-im.png -cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/tetra-im.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/functions/plots/tetra-im.png +cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/xtc2.c cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/user-guide/known-issues.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/user-guide/known-issues.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/user-guide/managing-simulations.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/user-guide/managing-simulations.rst +cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/algorithms/plots/truncoct.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/truncoct.png +cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -c /build/reproducible-path/gromacs-2025.1/src/external/tng_io/src/compression/xtc3.c +cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/algorithms/plots/verlet-drift.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_abf.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/user-guide/system-preparation.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/user-guide/system-preparation.rst +cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/chain.pdf 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copy /build/reproducible-path/gromacs-2025.1/docs/gmxapi/userguide/install.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/gmxapi/userguide/install.rst -cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/plots/awh-sampleweights.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/special/plots/awh-sampleweights.png +cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/dummies.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/functions/plots/dummies.png cd 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convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/plots/compelsetup.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/special/plots/compelsetup.png -cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/plots/dumaro.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/special/plots/dumaro.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/index.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/index.rst +cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/fbposres.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/functions/plots/fbposres.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/preface.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/preface.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/introduction.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/introduction.rst -cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/plots/dumtypes.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/special/plots/dumtypes.png +cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/f-dih.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/functions/plots/f-dih.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/definitions.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/definitions.rst -cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/plots/equipotential.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/special/plots/equipotential.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/topologies/topologies.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/topologies/topologies.rst -cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/plots/field.pdf -antialias -quality 03 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/build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/energy-minimization.rst +cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/f-rbs.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/functions/plots/f-rbs.png +cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/ring-imp.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/functions/plots/ring-imp.png +cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/softcore.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/functions/plots/softcore.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/algorithms/normal-mode-analysis.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/normal-mode-analysis.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/algorithms/free-energy-calculations.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/free-energy-calculations.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/algorithms/replica-exchange.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/replica-exchange.rst @@ -336532,15 +336766,21 @@ cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/algorithms/parallelization-domain-decomp.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/parallelization-domain-decomp.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/functions.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/functions/functions.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/bonded-interactions.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/functions/bonded-interactions.rst +cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/gapsys-sc.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/functions/plots/gapsys-sc.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/force-field.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/functions/force-field.rst +cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/subst-im.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/functions/plots/subst-im.png +cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/tetra-im.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/functions/plots/tetra-im.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/free-energy-interactions.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/functions/free-energy-interactions.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/interaction-methods.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/functions/interaction-methods.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/long-range-electrostatics.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/functions/long-range-electrostatics.rst +cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsection.cpp.o -MF CMakeFiles/options.dir/optionsection.cpp.o.d -o CMakeFiles/options.dir/optionsection.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/optionsection.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/long-range-vdw.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/functions/long-range-vdw.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/nonbonded-interactions.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/functions/nonbonded-interactions.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/polarization.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/functions/polarization.rst +cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/vcrf.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/functions/plots/vcrf.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/restraints.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/functions/restraints.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/special.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/special/special.rst +cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/vsite-4fdn.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/functions/plots/vsite-4fdn.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/free-energy-implementation.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/special/free-energy-implementation.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/pulling.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/special/pulling.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/awh.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/special/awh.rst @@ -336548,17 +336788,26 @@ cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/electric-fields.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/special/electric-fields.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/comp-electrophys.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/special/comp-electrophys.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/free-energy-pmf.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/special/free-energy-pmf.rst +cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/plots/awh-invN.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/special/plots/awh-invN.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/remove-fast-dgf.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/special/remove-fast-dgf.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy 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/build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/special/density-guided-simulation.rst +cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/timeunitmanager.cpp.o -MF CMakeFiles/options.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/timeunitmanager.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/colvars.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/special/colvars.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/plumed.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/special/plumed.rst +cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/plots/dumaro.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/special/plots/dumaro.png +cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/plots/dumtypes.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/special/plots/dumtypes.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/nnpot.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/special/nnpot.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/analysis.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/analysis/analysis.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/using-groups.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/analysis/using-groups.rst @@ -336568,9 +336817,13 @@ cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/correlation-function.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/analysis/correlation-function.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/curve-fitting.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/analysis/curve-fitting.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/mean-square-displacement.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/analysis/mean-square-displacement.rst +cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/plots/equipotential.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/special/plots/equipotential.png +cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/plots/field.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/special/plots/field.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/bond-angle-dihedral.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/analysis/bond-angle-dihedral.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/radius-of-gyration.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/analysis/radius-of-gyration.rst +cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/treesupport.cpp.o -MF CMakeFiles/options.dir/treesupport.cpp.o.d -o CMakeFiles/options.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/options/treesupport.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/rmsd.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/analysis/rmsd.rst +cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/plots/gaussians.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/special/plots/gaussians.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/covariance-analysis.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/analysis/covariance-analysis.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/dihedral-pca.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/analysis/dihedral-pca.rst cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/hydrogen-bonds.rst /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/analysis/hydrogen-bonds.rst @@ -336580,12 +336833,16 @@ cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/plots/dih.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/plots/dih.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/plots/drift-all.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/plots/drift-all.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/plots/f-angle.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/plots/f-angle.pdf +cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/plots/lambda-values.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/special/plots/lambda-values.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/plots/f-bond.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/plots/f-bond.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/plots/fp-highres.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/plots/fp-highres.pdf +cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/plots/pulldirrel.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/special/plots/pulldirrel.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/plots/int-mat.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/plots/int-mat.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/plots/mdpar.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/plots/mdpar.pdf +cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/plots/pull.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/special/plots/pull.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/plots/parsort.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/plots/parsort.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/plots/ring.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/plots/ring.pdf +cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/plots/pullref.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/special/plots/pullref.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/plots/shiftf.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/plots/shiftf.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/algorithms/plots/dd-cells.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/dd-cells.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/algorithms/plots/dd-tric.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/dd-tric.pdf @@ -336593,35 +336850,53 @@ cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/algorithms/plots/free1.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/free1.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/algorithms/plots/free2.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/free2.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/algorithms/plots/leapfrog.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/leapfrog.pdf +cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/plots/rotation.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/special/plots/rotation.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/algorithms/plots/lincs.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/lincs.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/algorithms/plots/maxwell.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/maxwell.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/algorithms/plots/mpmd-pme.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/mpmd-pme.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/algorithms/plots/nstric.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/nstric.pdf +cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/plots/dih-def.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/dih-def.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/algorithms/plots/par-lincs2.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/par-lincs2.pdf +cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_alb.cpp +cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarbias_histogram.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/algorithms/plots/pbctric.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/pbctric.pdf +cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/plots/distm.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/distm.png +cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/plots/hbond-insert.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/hbond-insert.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/algorithms/plots/rhododec.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/rhododec.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/algorithms/plots/truncoct.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/truncoct.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/algorithms/plots/verlet-drift.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/verlet-drift.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/angle.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/functions/plots/angle.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/bstretch.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/functions/plots/bstretch.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy 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/build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/plots/rama.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/rama.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/f-imps.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/functions/plots/f-imps.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/f-lj.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/functions/plots/f-lj.pdf +cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/plots/rdfO-O.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/rdfO-O.png +cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/plots/rdf.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/rdf.png cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/f-morse.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/functions/plots/f-morse.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/f-pr.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/functions/plots/f-pr.pdf +cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o.d -o 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/build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/functions/plots/tetra-im.pdf +cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/vcrf.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/functions/plots/vcrf.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/functions/plots/vsite-4fdn.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/functions/plots/vsite-4fdn.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/plots/awh-invN.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/special/plots/awh-invN.pdf @@ -336633,15 +336908,21 @@ cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/plots/dumtypes.pdf 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/build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/special/plots/pulldirrel.pdf +cd /build/reproducible-path/gromacs-2025.1/build/documentation/_deps/muparser-build && /usr/bin/cmake -E cmake_link_script CMakeFiles/muparser.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/plots/pull.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/special/plots/pull.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/plots/pullref.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/special/plots/pullref.pdf +cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E touch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-image-conversion-timestamp.txt cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/special/plots/rotation.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/special/plots/rotation.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/plots/dih-def.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/dih-def.pdf +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/plots/distm.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/distm.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/plots/hbond-insert.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/hbond-insert.pdf +[ 8%] Built target sphinx-image-conversion cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/plots/hbond.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/hbond.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/plots/hpr-wheel.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/hpr-wheel.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/plots/msdwater.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/msdwater.pdf @@ -336649,17 +336930,27 @@ cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/plots/rama.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/rama.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/plots/rdfO-O.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/rdfO-O.pdf cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.1/docs/reference-manual/analysis/plots/rdf.pdf /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/rdf.pdf -cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E touch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input-rst-timestamp.txt -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -[ 28%] Built target sphinx-input-rst -cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E touch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-image-conversion-timestamp.txt -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -[ 34%] Built target sphinx-image-conversion -cd /build/reproducible-path/gromacs-2025.1/build/documentation/_deps/muparser-build && /usr/bin/cmake -E cmake_link_script CMakeFiles/muparser.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_apath.cpp /usr/bin/c++ -fPIC -g -O2 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_combination.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/_deps/muparser-build && /usr/bin/cmake -E cmake_symlink_library ../../lib/libmuparser.so.2.3.4 ../../lib/libmuparser.so.2 ../../lib/libmuparser.so +cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/cmake -E touch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input-rst-timestamp.txt make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +[ 34%] Built target sphinx-input-rst +cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarcomp_coordnums.cpp [ 35%] Built target muparser +cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. 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&& /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -g -O2 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/build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvartypes.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include 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src/gromacs/pulling/CMakeFiles/pulling.dir/pull.cpp.o -MF CMakeFiles/pulling.dir/pull.cpp.o.d -o CMakeFiles/pulling.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/pull.cpp +cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/colvarvalue.cpp +cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/external/colvars/nr_jacobi.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include 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CMakeFiles/pulling.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/pull_rotation.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -MF CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o.d -o CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/pullcoordexpressionparser.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/pullutil.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/transformationcoordinate.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -[ 37%] Built target tng_io_obj -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -[ 38%] Built target options -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' [ 38%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend @@ -336685,23 +336991,23 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build -/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/decidegpuusage.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY 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/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/reportgpuusage.cpp +cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include 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src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/usergpuids.cpp.o -MF CMakeFiles/taskassignment.dir/usergpuids.cpp.o.d -o CMakeFiles/taskassignment.dir/usergpuids.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/usergpuids.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include 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src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -MF CMakeFiles/taskassignment.dir/findallgputasks.cpp.o.d -o CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/findallgputasks.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include 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CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o.d -o CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/checkpointhelper.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include 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CMakeFiles/modularsimulator.dir/compositesimulatorelement.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/compositesimulatorelement.cpp -cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include 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-I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/signallers.cpp.o -MF CMakeFiles/modularsimulator.dir/signallers.cpp.o.d -o CMakeFiles/modularsimulator.dir/signallers.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/signallers.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +[ 38%] Built target taskassignment cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/simulatoralgorithm.cpp.o -MF CMakeFiles/modularsimulator.dir/simulatoralgorithm.cpp.o.d -o CMakeFiles/modularsimulator.dir/simulatoralgorithm.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/simulatoralgorithm.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/statepropagatordata.cpp.o -MF CMakeFiles/modularsimulator.dir/statepropagatordata.cpp.o.d -o CMakeFiles/modularsimulator.dir/statepropagatordata.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/statepropagatordata.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +[ 41%] Built target colvars_objlib cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/topologyholder.cpp.o -MF CMakeFiles/modularsimulator.dir/topologyholder.cpp.o.d -o CMakeFiles/modularsimulator.dir/topologyholder.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/topologyholder.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o -MF CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/trajectoryelement.cpp cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.1/src/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.1/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.1/src -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.1/src/external -isystem /build/reproducible-path/gromacs-2025.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/velocityscalingtemperaturecoupling.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -[ 41%] Built target colvars_objlib -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -[ 41%] Built target taskassignment -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' [ 43%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' @@ -337554,13 +337860,13 @@ /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/programs /build/reproducible-path/gromacs-2025.1/build/documentation/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/documentation/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/programs /build/reproducible-path/gromacs-2025.1/build/documentation/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' @@ -337634,9 +337940,9 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs/manual && /usr/bin/sphinx-build -q -b latex -w sphinx-latex.log -d /build/reproducible-path/gromacs-2025.1/build/documentation/docs/manual/_latex_doctrees -t do_latex /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input /build/reproducible-path/gromacs-2025.1/build/documentation/docs/manual WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NameResolutionError(": Failed to resolve 'docs.python.org' ([Errno -3] Temporary failure in name resolution)")) +intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NameResolutionError(": Failed to resolve 'docs.python.org' ([Errno -3] Temporary failure in name resolution)")) WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NameResolutionError(": Failed to resolve 'mpi4py.readthedocs.io' ([Errno -3] Temporary failure in name resolution)")) +intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NameResolutionError(": Failed to resolve 'mpi4py.readthedocs.io' ([Errno -3] Temporary failure in name resolution)")) /build/reproducible-path/gromacs-2025.1/admin/trigger-post-merge.py:53: UserWarning: This tool requires the `gitlab` package. Try `pip install python-gitlab`. warnings.warn( /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/gmxapi/userguide/usage.rst:131: WARNING: 'any' reference target not found: os.environ [ref.any] @@ -373233,7 +373539,7 @@ ts/type1/urw/times/utmbi8a.pfb> -Output written on gromacs.pdf (830 pages, 13339881 bytes). +Output written on gromacs.pdf (830 pages, 13339896 bytes). Transcript written on gromacs.log. cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs/manual && /usr/bin/cmake -E chdir /build/reproducible-path/gromacs-2025.1/build/documentation/docs/manual /usr/bin/pdflatex -interaction=nonstopmode gromacs.tex This is pdfTeX, Version 3.141592653-2.6-1.40.26 (TeX Live 2025/dev/Debian) (preloaded format=pdflatex) @@ -377981,7 +378287,7 @@ /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.1/build/documentation/CMakeFiles 0 make[2]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[1]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -/usr/bin/make -j42 man -C build/documentation +/usr/bin/make -j20 man -C build/documentation make[1]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/cmake -P /build/reproducible-path/gromacs-2025.1/build/documentation/CMakeFiles/VerifyGlobs.cmake /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.1 -B/build/reproducible-path/gromacs-2025.1/build/documentation --check-build-system CMakeFiles/Makefile.cmake 0 @@ -377998,38 +378304,38 @@ /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/docs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/docs /build/reproducible-path/gromacs-2025.1/build/documentation/docs/CMakeFiles/sphinx-image-conversion.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/documentation/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend +cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/documentation/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/docs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/docs /build/reproducible-path/gromacs-2025.1/build/documentation/docs/CMakeFiles/sphinx-image-conversion.dir/DependInfo.cmake "--color=" /usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/depend +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/CMakeFiles/tng_io_zlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/external/muparser /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/_deps/muparser-build /build/reproducible-path/gromacs-2025.1/build/documentation/_deps/muparser-build/CMakeFiles/muparser.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 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'/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/documentation 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PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.1 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.1/build/documentation/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.1/build/documentation/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.1-1 -P /build/reproducible-path/gromacs-2025.1/cmake/gmxGenerateVersionInfoWithoutGit.cmake make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +cd /build/reproducible-path/gromacs-2025.1 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.1-Debian_2025.1_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.1 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.1/build/documentation/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.1/build/documentation/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.1-1 -P /build/reproducible-path/gromacs-2025.1/cmake/gmxGenerateVersionInfoWithoutGit.cmake make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-image-conversion.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Nothing to be done for 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'/build/reproducible-path/gromacs-2025.1/build/documentation' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Entering directory 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'/build/reproducible-path/gromacs-2025.1/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -/usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build -[ 5%] Built target sphinx-image-conversion make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +/usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Nothing to be done for '_deps/muparser-build/CMakeFiles/muparser.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +[ 5%] Built target sphinx-image-conversion [ 5%] Built target internal_rpc_xdr -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +[ 5%] Built target lmfit_objlib make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' [ 5%] Built target scanner -[ 5%] Built target lmfit_objlib +[ 5%] Built target linearalgebra +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build +[ 7%] Built target mdrun_objlib make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -[ 5%] Built target energyanalysis -[ 7%] Built target tng_io_zlib +[ 8%] Built target tng_io_zlib [ 8%] Built target tng_io_obj +[ 8%] Built target energyanalysis [ 8%] Built target gmx_objlib -[ 8%] Built target mdrun_objlib -[ 8%] Built target linearalgebra +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' [ 10%] Built target muparser -[ 10%] Built target release-version-info -[ 11%] Built target thread_mpi /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend +[ 10%] Built target release-version-info /usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -[ 13%] Built target options +[ 11%] Built target options make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/docs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/docs /build/reproducible-path/gromacs-2025.1/build/documentation/docs/CMakeFiles/sphinx-input-rst.dir/DependInfo.cmake "--color=" +[ 13%] Built target thread_mpi make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/build -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' @@ -378146,9 +378452,9 @@ [ 38%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend +[ 41%] Built target colvars_objlib make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" -[ 41%] Built target colvars_objlib make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' @@ -378175,17 +378481,17 @@ /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/documentation/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/programs /build/reproducible-path/gromacs-2025.1/build/documentation/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/documentation/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +[100%] Built target gmx make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build -[100%] Built target gmx make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' @@ -378225,9 +378531,9 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/sphinx-build -q -b man -w sphinx-man.log -d /build/reproducible-path/gromacs-2025.1/build/documentation/docs/_man_doctrees -t do_man /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input /build/reproducible-path/gromacs-2025.1/build/documentation/docs/man WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NameResolutionError(": Failed to resolve 'mpi4py.readthedocs.io' ([Errno -3] Temporary failure in name resolution)")) +intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NameResolutionError(": Failed to resolve 'docs.python.org' ([Errno -3] Temporary failure in name resolution)")) WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NameResolutionError(": Failed to resolve 'docs.python.org' ([Errno -3] Temporary failure in name resolution)")) +intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NameResolutionError(": Failed to resolve 'mpi4py.readthedocs.io' ([Errno -3] Temporary failure in name resolution)")) /build/reproducible-path/gromacs-2025.1/admin/trigger-post-merge.py:53: UserWarning: This tool requires the `gitlab` package. Try `pip install python-gitlab`. warnings.warn( make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' @@ -378236,7 +378542,7 @@ /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.1/build/documentation/CMakeFiles 0 make[2]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[1]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -/usr/bin/make -j42 webpage -C build/documentation +/usr/bin/make -j20 webpage -C build/documentation make[1]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/cmake -P /build/reproducible-path/gromacs-2025.1/build/documentation/CMakeFiles/VerifyGlobs.cmake /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.1 -B/build/reproducible-path/gromacs-2025.1/build/documentation --check-build-system CMakeFiles/Makefile.cmake 0 @@ -378253,145 +378559,145 @@ /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/docs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/docs /build/reproducible-path/gromacs-2025.1/build/documentation/docs/CMakeFiles/sphinx-image-conversion.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/documentation/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" /usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/depend /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/CMakeFiles/tng_io_zlib.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/documentation/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/CMakeFiles/tng_io_zlib.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend +/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build.make docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" -/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build.make docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/external/muparser /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/_deps/muparser-build /build/reproducible-path/gromacs-2025.1/build/documentation/_deps/muparser-build/CMakeFiles/muparser.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/docs/doxygen /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/programs 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cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/programs /build/reproducible-path/gromacs-2025.1/build/documentation/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build /usr/bin/make -f docs/CMakeFiles/sphinx-image-conversion.dir/build.make docs/CMakeFiles/sphinx-image-conversion.dir/build -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.1-Debian_2025.1_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.1 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.1/build/documentation/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.1/build/documentation/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.1-1 -P 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'/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen && /usr/bin/cmake -E touch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen/doxygen-source-timestamp.txt -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. -make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -make[4]: Nothing to be done for '_deps/muparser-build/CMakeFiles/muparser.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +make[4]: Nothing to be done for '_deps/muparser-build/CMakeFiles/muparser.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' [ 5%] Built target sphinx-image-conversion -[ 5%] Built target lmfit_objlib make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -[ 7%] Built target tng_io_obj -[ 7%] Built target internal_rpc_xdr -[ 7%] Built target scanner +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +[ 5%] Built target internal_rpc_xdr +[ 5%] Built target lmfit_objlib +[ 8%] Built target tng_io_obj [ 8%] Built target tng_io_zlib -[ 8%] Built target energyanalysis +[ 8%] Built target scanner [ 8%] Built target linearalgebra -[ 8%] Built target gmx_objlib make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -[ 8%] Built target mdrun_objlib -[ 10%] Built target muparser +[ 10%] Built target thread_mpi +[ 11%] Built target muparser /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend -[ 11%] Built target thread_mpi +[ 11%] Built target energyanalysis make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" +[ 11%] Built target gmx_objlib make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +[ 11%] Built target release-version-info [ 13%] Built target options -[ 13%] Built target release-version-info +[ 13%] Built target mdrun_objlib /usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/depend /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-version.dir/build.make docs/doxygen/CMakeFiles/doxygen-version.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' @@ -378399,9 +378705,9 @@ [ 13%] Built target doxygen-source-timestamp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/docs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/docs /build/reproducible-path/gromacs-2025.1/build/documentation/docs/CMakeFiles/sphinx-input-rst.dir/DependInfo.cmake "--color=" -[ 16%] Built target colvars_objlib make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build +[ 16%] Built target colvars_objlib make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' @@ -378417,15 +378723,15 @@ [ 16%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend +cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen && /usr/bin/cmake -E touch Doxyfile-version make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen && /usr/bin/cmake -E touch Doxyfile-version +[ 41%] Built target sphinx-input-rst make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.1/build/documentation/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" -[ 41%] Built target sphinx-input-rst make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -/usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +/usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Nothing to be done for 'src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' @@ -378433,17 +378739,17 @@ /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build [ 41%] Built target doxygen-version /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-xml.dir/build.make docs/doxygen/CMakeFiles/doxygen-xml.dir/depend -[ 41%] Built target taskassignment make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/docs/doxygen /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen/CMakeFiles/doxygen-xml.dir/DependInfo.cmake "--color=" +[ 41%] Built target taskassignment make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-xml.dir/build.make docs/doxygen/CMakeFiles/doxygen-xml.dir/build -[ 42%] Built target modularsimulator make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen && /usr/bin/cmake -E make_directory /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen/depgraphs +[ 42%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=xml -P RunDoxygen.cmake NOTE: You are using Doxygen version 1.9.8. The documentation is designed for 1.8.5. Other versions may or may not work, but very likely produce extra warnings. @@ -378531,9 +378837,9 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs && /usr/bin/sphinx-build -q -b html -w sphinx-html.log -d /build/reproducible-path/gromacs-2025.1/build/documentation/docs/_html_doctrees -t do_html /build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input /build/reproducible-path/gromacs-2025.1/build/documentation/docs/html WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NameResolutionError(": Failed to resolve 'docs.python.org' ([Errno -3] Temporary failure in name resolution)")) +intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NameResolutionError(": Failed to resolve 'docs.python.org' ([Errno -3] Temporary failure in name resolution)")) WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NameResolutionError(": Failed to resolve 'mpi4py.readthedocs.io' ([Errno -3] Temporary failure in name resolution)")) +intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NameResolutionError(": Failed to resolve 'mpi4py.readthedocs.io' ([Errno -3] Temporary failure in name resolution)")) /build/reproducible-path/gromacs-2025.1/admin/trigger-post-merge.py:53: UserWarning: This tool requires the `gitlab` package. Try `pip install python-gitlab`. warnings.warn( The following warnings were produced by Doxygen: @@ -378567,19 +378873,19 @@ /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/electricfield.cpp:186: warning: @copybrief or @copydoc target 'IForceProvider::calculateForces()' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/checkpoint.h:120: warning: @copybrief or @copydoc target 'writeKvtCheckpointValue' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/checkpoint.h:125: warning: @copybrief or @copydoc target 'writeKvtCheckpointValue' not found +/build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:99: warning: @copybrief or @copydoc target 'endsWith(const char *, const char *)' not found +/build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:143: warning: @copybrief or @copydoc target 'endsWith(const std::string &str, const char *suffix)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/checkpointdata.h:256: warning: @copybrief or @copydoc target 'CheckpointData::scalar' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/sm_insolidangle.cpp:99: warning: unable to resolve reference to 'sm_insolidangle' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:183: warning: @copybrief or @copydoc target 'intToString(int)' not found -/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:188: warning: @copybrief or @copydoc target 'intToString(int)' not found -/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:118: warning: @copybrief or @copydoc target 'fromString(const char *)' not found -/build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:99: warning: @copybrief or @copydoc target 'endsWith(const char *, const char *)' not found -/build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:143: warning: @copybrief or @copydoc target 'endsWith(const std::string &str, const char *suffix)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/leapfrog_gpu_internal_sycl.cpp:170: warning: unable to resolve reference to 'NumTempScaleValues' for \ref command -/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:295: warning: unable to resolve reference to 'SimdReal' for \ref command +/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:118: warning: @copybrief or @copydoc target 'fromString(const char *)' not found +/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:188: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd_memory.h:154: warning: @copybrief or @copydoc target 'ArrayRef::ArrayRef(pointer, pointer)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd_memory.h:163: warning: @copybrief or @copydoc target 'ArrayRef::ArrayRef(U)' not found -/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:398: warning: unable to resolve reference to 'SimdReal' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/requirements.cpp:59: warning: unable to resolve reference to 'ChangeSettingType' for \ref command +/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:295: warning: unable to resolve reference to 'SimdReal' for \ref command +/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:398: warning: unable to resolve reference to 'SimdReal' for \ref command /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/options/optionflags.h:107: warning: explicit link request to 'OptionFlag' could not be resolved /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/selection/selectionenums.h:82: warning: explicit link request to 'SelectionFlag' could not be resolved /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/requirements.cpp:63: warning: unable to resolve reference to 'ChangeAtomsType' for \ref command @@ -378792,13 +379098,13 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/docs/doxygen /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen/CMakeFiles/dep-graphs-dot.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -/usr/bin/make -f docs/doxygen/CMakeFiles/dep-graphs-dot.dir/build.make docs/doxygen/CMakeFiles/dep-graphs-dot.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen && /usr/bin/python3 /build/reproducible-path/gromacs-2025.1/docs/doxygen/graphbuilder.py -S /build/reproducible-path/gromacs-2025.1 -B /build/reproducible-path/gromacs-2025.1/build/documentation -o /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen/depgraphs -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-user.dir/build.make docs/doxygen/CMakeFiles/doxygen-user.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +/usr/bin/make -f docs/doxygen/CMakeFiles/dep-graphs-dot.dir/build.make docs/doxygen/CMakeFiles/dep-graphs-dot.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen && /usr/bin/cmake -E make_directory /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen/depgraphs +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen && /usr/bin/python3 /build/reproducible-path/gromacs-2025.1/docs/doxygen/graphbuilder.py -S /build/reproducible-path/gromacs-2025.1 -B /build/reproducible-path/gromacs-2025.1/build/documentation -o /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen/depgraphs cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=user -P RunDoxygen.cmake NOTE: You are using Doxygen version 1.9.8. The documentation is designed for 1.8.5. Other versions may or may not work, but very likely produce extra warnings. Running Doxygen... @@ -378824,15 +379130,15 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/docs/doxygen /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen/CMakeFiles/doxygen-lib.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-lib.dir/build.make docs/doxygen/CMakeFiles/doxygen-lib.dir/build +/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-full.dir/build.make docs/doxygen/CMakeFiles/doxygen-full.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-lib.dir/build.make docs/doxygen/CMakeFiles/doxygen-lib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen && /usr/bin/cmake -E make_directory /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen/depgraphs -/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-full.dir/build.make docs/doxygen/CMakeFiles/doxygen-full.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen && /usr/bin/cmake -E make_directory /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen/depgraphs -cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=lib -P RunDoxygen.cmake cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=full -P RunDoxygen.cmake +cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=lib -P RunDoxygen.cmake NOTE: You are using Doxygen version 1.9.8. The documentation is designed for 1.8.5. Other versions may or may not work, but very likely produce extra warnings. Running Doxygen... NOTE: You are using Doxygen version 1.9.8. The documentation is designed for 1.8.5. Other versions may or may not work, but very likely produce extra warnings. @@ -378864,9 +379170,9 @@ /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_enums.h:82: warning: unable to resolve reference to 'ElecType' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_enums.h:106: warning: unable to resolve reference to 'VdwType' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/requirements.cpp:59: warning: unable to resolve reference to 'ChangeSettingType' for \ref command -/build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:418: warning: @copybrief or @copydoc target 'replaceAllWords(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/leapfrog_gpu_internal_sycl.cpp:170: warning: unable to resolve reference to 'NumTempScaleValues' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/requirements.cpp:63: warning: unable to resolve reference to 'ChangeAtomsType' for \ref command +/build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:418: warning: @copybrief or @copydoc target 'replaceAllWords(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:99: warning: @copybrief or @copydoc target 'endsWith(const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:143: warning: @copybrief or @copydoc target 'endsWith(const std::string &str, const char *suffix)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/selectioncollection.cpp:978: warning: Member swap(SelectionCollection &lhs, SelectionCollection &rhs) noexcept (function) of namespace gmx is not documented. @@ -379713,12 +380019,12 @@ /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_enums.h:82: warning: unable to resolve reference to 'ElecType' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_enums.h:106: warning: unable to resolve reference to 'VdwType' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/requirements.cpp:59: warning: unable to resolve reference to 'ChangeSettingType' for \ref command -/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:183: warning: @copybrief or @copydoc target 'intToString(int)' not found -/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:398: warning: unable to resolve reference to 'SimdReal' for \ref command -/build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:418: warning: @copybrief or @copydoc target 'replaceAllWords(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/leapfrog_gpu_internal_sycl.cpp:170: warning: unable to resolve reference to 'NumTempScaleValues' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/requirements.cpp:63: warning: unable to resolve reference to 'ChangeAtomsType' for \ref command +/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:183: warning: @copybrief or @copydoc target 'intToString(int)' not found +/build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:418: warning: @copybrief or @copydoc target 'replaceAllWords(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:118: warning: @copybrief or @copydoc target 'fromString(const char *)' not found +/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:398: warning: unable to resolve reference to 'SimdReal' for \ref command /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:99: warning: @copybrief or @copydoc target 'endsWith(const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:143: warning: @copybrief or @copydoc target 'endsWith(const std::string &str, const char *suffix)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:295: warning: unable to resolve reference to 'SimdReal' for \ref command @@ -380936,6 +381242,15 @@ cd /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen && /usr/bin/cmake -E touch /build/reproducible-path/gromacs-2025.1/build/documentation/docs/doxygen/doxygen-lib-timestamp.txt make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' [100%] Built target doxygen-lib +/build/reproducible-path/gromacs-2025.1/build/documentation/python_packaging/gmxapi/gmxapi_staging/gmxapi/commandline.py:docstring of gmxapi.commandline.commandline_operation:60: WARNING: 'any' reference target not found: os.getenv [ref.any] +/build/reproducible-path/gromacs-2025.1/build/documentation/python_packaging/gmxapi/gmxapi_staging/gmxapi/_logging.py:docstring of gmxapi._logging:6: WARNING: 'any' reference target not found: sys.stderr [ref.any] +/build/reproducible-path/gromacs-2025.1/build/documentation/python_packaging/gmxapi/gmxapi_staging/gmxapi/_logging.py:docstring of gmxapi._logging:6: WARNING: 'any' reference target not found: logging [ref.any] +/build/reproducible-path/gromacs-2025.1/build/documentation/python_packaging/gmxapi/gmxapi_staging/gmxapi/_logging.py:docstring of gmxapi._logging:6: WARNING: 'any' reference target not found: logging.basicConfig [ref.any] +/build/reproducible-path/gromacs-2025.1/build/documentation/python_packaging/gmxapi/gmxapi_staging/gmxapi/_logging.py:docstring of gmxapi._logging:13: WARNING: 'any' reference target not found: logging.StreamHandler [ref.any] +/build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/gmxapi/userguide/usage.rst:131: WARNING: 'any' reference target not found: os.environ [ref.any] +/build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2022/2022.1.rst:181: WARNING: 'any' reference target not found: subprocess.run [ref.any] +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' +[100%] Built target webpage-sphinx The following warnings were produced by Doxygen: /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/biasgrid.h:279: warning: the \endcond does not have a corresponding \cond in this file /build/reproducible-path/gromacs-2025.1/src/gromacs/applied_forces/awh/biasgrid.h:279: warning: the \endcond does not have a corresponding \cond in this file @@ -380958,19 +381273,19 @@ /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_enums.h:82: warning: unable to resolve reference to 'ElecType' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/nbnxm/nbnxm_enums.h:106: warning: unable to resolve reference to 'VdwType' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/requirements.cpp:59: warning: unable to resolve reference to 'ChangeSettingType' for \ref command -/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:183: warning: @copybrief or @copydoc target 'intToString(int)' not found -/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:398: warning: unable to resolve reference to 'SimdReal' for \ref command -/build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:418: warning: @copybrief or @copydoc target 'replaceAllWords(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/leapfrog_gpu_internal_sycl.cpp:170: warning: unable to resolve reference to 'NumTempScaleValues' for \ref command /build/reproducible-path/gromacs-2025.1/src/gromacs/coordinateio/requirements.cpp:63: warning: unable to resolve reference to 'ChangeAtomsType' for \ref command +/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:183: warning: @copybrief or @copydoc target 'intToString(int)' not found +/build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:418: warning: @copybrief or @copydoc target 'replaceAllWords(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:118: warning: @copybrief or @copydoc target 'fromString(const char *)' not found +/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:398: warning: unable to resolve reference to 'SimdReal' for \ref command +/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd_memory.h:154: warning: @copybrief or @copydoc target 'ArrayRef::ArrayRef(pointer, pointer)' not found +/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd_memory.h:163: warning: @copybrief or @copydoc target 'ArrayRef::ArrayRef(U)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:99: warning: @copybrief or @copydoc target 'endsWith(const char *, const char *)' not found /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/utility/stringutil.h:143: warning: @copybrief or @copydoc target 'endsWith(const std::string &str, const char *suffix)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:295: warning: unable to resolve reference to 'SimdReal' for \ref command -/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd_memory.h:154: warning: @copybrief or @copydoc target 'ArrayRef::ArrayRef(pointer, pointer)' not found -/build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd_memory.h:163: warning: @copybrief or @copydoc target 'ArrayRef::ArrayRef(U)' not found -/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:188: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/sm_insolidangle.cpp:99: warning: unable to resolve reference to 'sm_insolidangle' for \ref command +/build/reproducible-path/gromacs-2025.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:188: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2025.1/src/gromacs/simd/include/gromacs/simd/simd.h:340: warning: unable to resolve reference to 'SimdInt32' for \ref command /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/options/optionflags.h:107: warning: explicit link request to 'OptionFlag' could not be resolved /build/reproducible-path/gromacs-2025.1/api/legacy/include/gromacs/selection/selectionenums.h:82: warning: explicit link request to 'SelectionFlag' could not be resolved @@ -381069,6 +381384,8 @@ warning: Include graph for 'partition.cpp' not generated, too many nodes (61), threshold is 50. Consider increasing DOT_GRAPH_MAX_NODES. /build/reproducible-path/gromacs-2025.1/src/gromacs/domdec/reversetopology.cpp:412: warning: Member dd_make_reverse_top(FILE *fplog, gmx_domdec_t *dd, const gmx_mtop_t &mtop, const gmx::VirtualSitesHandler *vsite, const t_inputrec &inputrec, const DDBondedChecking ddBondedChecking) (function) of file reversetopology.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/ewald.cpp:73: warning: Member cvec (typedef) of file ewald.cpp is not documented. +/build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme.cpp:578: warning: Member initGrids(gmx::ArrayRef< PmeAndFftGrids > gridsSet, const gmx_pme_t &pme, const bool requestReproducibility, gmx::ArrayRef< std::vector< AlignedVector< real > > > gridsStorage) (function) of file pme.cpp is not documented. +/build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme.cpp:1799: warning: Member parallel_3dfft_destroy(gmx_parallel_3dfft *pfft_setup) (function) of file pme.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_force_sender_gpu_impl.h:58: warning: Member hardware_destructive_interference_size (variable) of file pme_force_sender_gpu_impl.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gather_sycl.cpp:702: warning: Member INSTANTIATE_2(order, numGrids, threadsPerAtom, subGroupSize) (macro definition) of file pme_gather_sycl.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_gather_sycl.cpp:706: warning: Member INSTANTIATE(order, subGroupSize) (macro definition) of file pme_gather_sycl.cpp is not documented. @@ -381125,8 +381442,6 @@ /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_solve_sycl.cpp:54: warning: Member mode (typedef) of file pme_solve_sycl.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_spread_sycl.cpp:438: warning: Member INSTANTIATE_2(order, numGrids, threadsPerAtom, subGroupSize) (macro definition) of file pme_spread_sycl.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme_spread_sycl.cpp:444: warning: Member INSTANTIATE(order, subGroupSize) (macro definition) of file pme_spread_sycl.cpp is not documented. -/build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme.cpp:578: warning: Member initGrids(gmx::ArrayRef< PmeAndFftGrids > gridsSet, const gmx_pme_t &pme, const bool requestReproducibility, gmx::ArrayRef< std::vector< AlignedVector< real > > > gridsStorage) (function) of file pme.cpp is not documented. -/build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/pme.cpp:1799: warning: Member parallel_3dfft_destroy(gmx_parallel_3dfft *pfft_setup) (function) of file pme.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/tests/pmegathertest.cpp:445: warning: Member registerDynamicalPmeGatherTests(const Range< int > hardwareContextIndexRange) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/tests/pmesolvetest.cpp:129: warning: Member enumValueToString(PmeSolveAlgorithm enumValue) (function) of namespace gmx::test::anonymous_namespace{pmesolvetest.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/tests/pmesolvetest.cpp:136: warning: Member enumValueToString(GridOrdering enumValue) (function) of namespace gmx::test::anonymous_namespace{pmesolvetest.cpp} is not documented. @@ -381135,18 +381450,14 @@ /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/tests/pmesplinespreadtest.cpp:104: warning: Member c_testSystems (variable) of namespace gmx::test::anonymous_namespace{pmesplinespreadtest.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/tests/pmesolvetest.cpp:435: warning: Member registerDynamicalPmeSolveTests(const Range< int > hardwareContextIndexRange) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/ewald/tests/pmegathertest.cpp:445: warning: Member registerDynamicalPmeGatherTests(const Range< int > hardwareContextIndexRange) (function) of namespace gmx::test is not documented. +/build/reproducible-path/gromacs-2025.1/src/gromacs/fft/tests/fft.cpp:303: warning: Member FFTTest3DParameters (typedef) of namespace gmx::test::anonymous_namespace{fft.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/gpu_3dfft_cufftmp.cpp:102: warning: Member handleCufftError(cufftResult_t status, const char *msg) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/gpu_3dfft_sycl_vkfft.cpp:258: warning: Member launchVkFft(const DeviceBuffer< float > &realGrid, const DeviceBuffer< float > &complexGrid, NativeQueue queue, gmx_fft_direction fftDirection, VkFFTApplication *application, VkFFTLaunchParams *launchParams) (function) of namespace gmx is not documented. -/build/reproducible-path/gromacs-2025.1/src/gromacs/fft/tests/fft.cpp:303: warning: Member FFTTest3DParameters (typedef) of namespace gmx::test::anonymous_namespace{fft.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/tests/fft_mpi.cpp:72: warning: Member GpuFftTestParams (typedef) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/tests/fft_mpi.cpp:77: warning: Member GpuFftTestGridParams (typedef) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/tests/fft_mpi.cpp:79: warning: Member getGpuAwareMpiStatusForFftBackend(const FftBackend fftBackend) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/tests/fft_mpi.cpp:266: warning: Member inputGrids (variable) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fft/tests/fft_mpi.cpp:270: warning: Member inputBackends (variable) of namespace gmx::test is not documented. -/build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/fileioxdrserializer.cpp:82: warning: Member c_int32Value (variable) of namespace gmx::test::anonymous_namespace{fileioxdrserializer.cpp} is not documented. -/build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/fileioxdrserializer.cpp:83: warning: Member c_int64Value (variable) of namespace gmx::test::anonymous_namespace{fileioxdrserializer.cpp} is not documented. -/build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/fileioxdrserializer.cpp:85: warning: Member c_intAndFloat32 (variable) of namespace gmx::test::anonymous_namespace{fileioxdrserializer.cpp} is not documented. -/build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/fileioxdrserializer.cpp:86: warning: Member c_intAndFloat64 (variable) of namespace gmx::test::anonymous_namespace{fileioxdrserializer.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/filetypes.cpp:63: warning: Member TypeAndName (typedef) of namespace gmx::test::anonymous_namespace{filetypes.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/filetypes.cpp:65: warning: Member FileTypeTestParams (typedef) of namespace gmx::test::anonymous_namespace{filetypes.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/filetypes.cpp:116: warning: Member testParams (variable) of namespace gmx::test::anonymous_namespace{filetypes.cpp} is not documented. @@ -381155,6 +381466,10 @@ /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/matio.cpp:94: warning: Member getReferenceMapping() (function) of namespace gmx::test::anonymous_namespace{matio.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/matio.cpp:211: warning: Member generateReferenceMatrix4x3() (function) of namespace gmx::test::anonymous_namespace{matio.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/matio.cpp:234: warning: Member compareRealValues(const t_matrix &input, real **values, basic_mdspan< const float, extents< 4, 3 > > ref) (function) of namespace gmx::test::anonymous_namespace{matio.cpp} is not documented. +/build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/fileioxdrserializer.cpp:82: warning: Member c_int32Value (variable) of namespace gmx::test::anonymous_namespace{fileioxdrserializer.cpp} is not documented. +/build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/fileioxdrserializer.cpp:83: warning: Member c_int64Value (variable) of namespace gmx::test::anonymous_namespace{fileioxdrserializer.cpp} is not documented. +/build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/fileioxdrserializer.cpp:85: warning: Member c_intAndFloat32 (variable) of namespace gmx::test::anonymous_namespace{fileioxdrserializer.cpp} is not documented. +/build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/fileioxdrserializer.cpp:86: warning: Member c_intAndFloat64 (variable) of namespace gmx::test::anonymous_namespace{fileioxdrserializer.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/fileio/tests/xvgio.cpp:76: warning: Member compareValues(basic_mdspan< const double, dynamicExtents2D > ref, basic_mdspan< const double, dynamicExtents2D > test) (function) of namespace gmx::test::anonymous_namespace{xvgio.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp:110: warning: Member c_numAtomTypes (variable) of namespace gmx::test::anonymous_namespace{nb_free_energy.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp:520: warning: Member c_softcoreBeutlerAlphaOrGapsysLinpointScaling (variable) of namespace gmx::test::anonymous_namespace{nb_free_energy.cpp} is not documented. @@ -381233,6 +381548,10 @@ /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/simd_support.cpp:199: warning: Member simdCompiled() (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/tests/device_management.cpp:111: warning: Member uuidToString(const std::array< std::byte, 16 > &uuid) (function) of namespace gmx::test::anonymous_namespace{device_management.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/hardware/tests/mockhardwaretopology.cpp:166: warning: Member checkHardwareTopology(TestReferenceChecker *checker, const HardwareTopology &hwTop) (function) of namespace gmx::test::anonymous_namespace{mockhardwaretopology.cpp} is not documented. +/build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/bonded.cpp:3057: warning: Member CmapForceStructure (typedef) of namespace anonymous_namespace{bonded.cpp} is not documented. +/build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/bonded.cpp:3059: warning: Member processCmapForceComponent(const gmx::RVec a, const gmx::RVec b, const real df, const real gaa, const real fga, const real gbb, const real hgb, const int dim) (function) of namespace anonymous_namespace{bonded.cpp} is not documented. +/build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/bonded.cpp:3075: warning: Member applyCmapForceComponent(const gmx::RVec forceComponent) (function) of namespace anonymous_namespace{bonded.cpp} is not documented. +/build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/bonded.cpp:3086: warning: Member accumulateCmapForces(const rvec x[], rvec4 f[], rvec fshift[], const t_pbc *pbc, const gmx::RVec r_ij, const gmx::RVec r_kj, const gmx::RVec r_kl, const gmx::RVec a, const gmx::RVec b, gmx::RVec h, const real ra2r, const real rb2r, const real rgr, const real rg, const int ai, const int aj, const int ak, const int al, const real df, const int t1, const int t2) (function) of namespace anonymous_namespace{bonded.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/listed_forces_gpu_impl_gpu.cpp:67: warning: Member chooseSubGroupSizeForDevice(const DeviceInformation &deviceInfo) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/listed_forces_gpu_impl_gpu.cpp:61: warning: Member c_threadsPerBlock (variable) of file listed_forces_gpu_impl_gpu.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/listed_forces_gpu_internal_sycl.cpp:875: warning: Member mode (typedef) of namespace gmx is not documented. @@ -381255,22 +381574,18 @@ /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/listed_forces_gpu_internal_sycl.cpp:65: warning: Member c_Pi (variable) of file listed_forces_gpu_internal_sycl.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/pairs.cpp:173: warning: Member sixthRoot(const real r) (function) of file pairs.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/tests/pairs.cpp:209: warning: Member frHelper (variable) of namespace gmx::test::anonymous_namespace{pairs.cpp} is not documented. -/build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/bonded.cpp:3057: warning: Member CmapForceStructure (typedef) of namespace anonymous_namespace{bonded.cpp} is not documented. -/build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/bonded.cpp:3059: warning: Member processCmapForceComponent(const gmx::RVec a, const gmx::RVec b, const real df, const real gaa, const real fga, const real gbb, const real hgb, const int dim) (function) of namespace anonymous_namespace{bonded.cpp} is not documented. -/build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/bonded.cpp:3075: warning: Member applyCmapForceComponent(const gmx::RVec forceComponent) (function) of namespace anonymous_namespace{bonded.cpp} is not documented. -/build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/bonded.cpp:3086: warning: Member accumulateCmapForces(const rvec x[], rvec4 f[], rvec fshift[], const t_pbc *pbc, const gmx::RVec r_ij, const gmx::RVec r_kj, const gmx::RVec r_kl, const gmx::RVec a, const gmx::RVec b, gmx::RVec h, const real ra2r, const real rb2r, const real rgr, const real rg, const int ai, const int aj, const int ak, const int al, const real df, const int t1, const int t2) (function) of namespace anonymous_namespace{bonded.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/listed_forces/tests/position_restraints.cpp:159: warning: Member c_emptyLambdas (variable) of namespace gmx::test::anonymous_namespace{position_restraints.cpp} is not documented. +/build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/functions.cpp:399: warning: Member IntegerTypes (typedef) of namespace gmx::test::anonymous_namespace{functions.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/include/gromacs/math/nrjac.h:55: warning: Member jacobi(double **a, int numDimensions, double *eigenvalues, double **eigenvectors, int *numRotations) (function) of file nrjac.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/include/gromacs/math/nrjac.h:65: warning: Member jacobi(gmx::ArrayRef< gmx::DVec > a, gmx::ArrayRef< double > eigenvalues, gmx::ArrayRef< gmx::DVec > eigenvectors) (function) of file nrjac.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/include/gromacs/math/nrjac.h:67: warning: Member m_inv_gen(const real *m, int n, real *minv) (function) of file nrjac.h is not documented. +/build/reproducible-path/gromacs-2025.1/src/gromacs/math/neldermead.cpp:102: warning: Member defaultNelderMeadParameters (variable) of namespace gmx::anonymous_namespace{neldermead.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/nrjac.cpp:59: warning: Member do_rotate(MatrixType a, int i, int j, int k, int l, double tau, double s) (function) of file nrjac.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/nrjac.cpp:69: warning: Member jacobi(MatrixType a, const int n, double d[], MatrixType v) (function) of file nrjac.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/nrjac.cpp:182: warning: Member jacobi(double **a, const int numDimensions, double *eigenvalues, double **eigenvectors, int *numRotations) (function) of file nrjac.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/nrjac.cpp:192: warning: Member jacobi(gmx::ArrayRef< gmx::DVec > a, gmx::ArrayRef< double > eigenvalues, gmx::ArrayRef< gmx::DVec > eigenvectors) (function) of file nrjac.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/nrjac.cpp:201: warning: Member m_inv_gen(const real *m, int n, real *minv) (function) of file nrjac.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/optimization.cpp:66: warning: Member mcCormick(ArrayRef< const real > x) (function) of namespace gmx::test::anonymous_namespace{optimization.cpp} is not documented. -/build/reproducible-path/gromacs-2025.1/src/gromacs/math/tests/functions.cpp:399: warning: Member IntegerTypes (typedef) of namespace gmx::test::anonymous_namespace{functions.cpp} is not documented. -/build/reproducible-path/gromacs-2025.1/src/gromacs/math/neldermead.cpp:102: warning: Member defaultNelderMeadParameters (variable) of namespace gmx::anonymous_namespace{neldermead.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/constr.cpp:98: warning: Member c_pbcs (variable) of namespace gmx::test::anonymous_namespace{constr.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/constr.cpp:172: warning: Member c_constraintsTestSystemList (variable) of namespace gmx::test::anonymous_namespace{constr.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/energyoutput.h:87: warning: Member pvEnergyFieldName (variable) of file energyoutput.h is not documented. @@ -381294,25 +381609,11 @@ /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/tests/settletestrunners.h:61: warning: Member GPU_SETTLE_SUPPORTED (macro definition) of file settletestrunners.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdlib/update_constrain_gpu_impl.cpp:69: warning: Member sc_haveGpuConstraintSupport (variable) of file update_constrain_gpu_impl.cpp is not documented. warning: Include graph for 'md.cpp' not generated, too many nodes (90), threshold is 50. Consider increasing DOT_GRAPH_MAX_NODES. -warning: Include graph for 'mimic.cpp' not generated, too many nodes (64), threshold is 50. Consider increasing DOT_GRAPH_MAX_NODES. -warning: Include graph for 'minimize.cpp' not generated, too many nodes (53), threshold is 50. Consider increasing DOT_GRAPH_MAX_NODES. -/build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/minimize.cpp:176: warning: Member minimizersToTest_g (variable) of namespace gmx::test::anonymous_namespace{minimize.cpp} is not documented. -/build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/minimize.cpp:178: warning: Member constrainedSystemsToTest_g (variable) of namespace gmx::test::anonymous_namespace{minimize.cpp} is not documented. -/build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/minimize.cpp:181: warning: Member minimizersToTestWithConstraints_g (variable) of namespace gmx::test::anonymous_namespace{minimize.cpp} is not documented. -warning: Include graph for 'rerun.cpp' not generated, too many nodes (66), threshold is 50. Consider increasing DOT_GRAPH_MAX_NODES. -/build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/rerun.cpp:126: warning: Member executeRerunTest(TestFileManager *fileManager, SimulationRunner *runner, const std::string &simulationName, int numWarningsToTolerate, const MdpFieldValues &mdpFieldValues, const EnergyTermsToCompare &energyTermsToCompare, const TrajectoryComparison &trajectoryComparison) (function) of namespace gmx::test::anonymous_namespace{rerun.cpp} is not documented. warning: Include graph for 'runner.cpp' not generated, too many nodes (112), threshold is 50. Consider increasing DOT_GRAPH_MAX_NODES. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/simulationinput.h:120: warning: Member globalSimulationState(const SimulationInput &) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/simulationinput.h:121: warning: Member applyGlobalInputRecord(const SimulationInput &, t_inputrec *) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdrun/simulationinput.h:122: warning: Member applyGlobalTopology(const SimulationInput &, gmx_mtop_t *) (function) of namespace gmx is not documented. warning: Include graph for 'tpi.cpp' not generated, too many nodes (50), threshold is 50. Consider increasing DOT_GRAPH_MAX_NODES. -/build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/freeenergy.cpp:88: warning: Member ListOfInteractionsToTest (typedef) of namespace gmx::test::anonymous_namespace{freeenergy.cpp} is not documented. -/build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/freeenergy.cpp:89: warning: Member FreeEnergyReferenceTestParams (typedef) of namespace gmx::test::anonymous_namespace{freeenergy.cpp} is not documented. -/build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/multisim.cpp:186: warning: Member gmx_sumd_sim(int gmx_unused nr, double gmx_unused r[], const gmx_multisim_t gmx_unused *ms) (function) of file multisim.cpp is not documented. -/build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/multisim.cpp:195: warning: Member gmx_sumf_sim(int gmx_unused nr, float gmx_unused r[], const gmx_multisim_t gmx_unused *ms) (function) of file multisim.cpp is not documented. -/build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/multisim.cpp:204: warning: Member gmx_sumi_sim(int gmx_unused nr, int gmx_unused r[], const gmx_multisim_t gmx_unused *ms) (function) of file multisim.cpp is not documented. -/build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/multisim.cpp:213: warning: Member gmx_sumli_sim(int gmx_unused nr, int64_t gmx_unused r[], const gmx_multisim_t gmx_unused *ms) (function) of file multisim.cpp is not documented. -/build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/multisim.cpp:391: warning: Member multisim_int_all_are_equal(const gmx_multisim_t *ms, int64_t value) (function) of file multisim.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/atominfo.h:64: warning: Member sc_atomInfo_HasPerturbedCharge (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/atominfo.h:65: warning: Member sc_atomInfo_Exclusion (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/atominfo.h:66: warning: Member sc_atomInfo_Constraint (variable) of namespace gmx is not documented. @@ -381327,13 +381628,13 @@ /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/awh_history.cpp:123: warning: Member doCheckpoint(CheckpointData< operation > checkpointData, CorrelationGridHistory *correlationGridHistory) (function) of namespace gmx::anonymous_namespace{awh_history.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/awh_history.cpp:144: warning: Member doCheckpointData(CheckpointData< operation > checkpointData, AwhBiasHistory *awhBiasHistory) (function) of namespace gmx::anonymous_namespace{awh_history.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/awh_history.cpp:68: warning: Member c_currentVersion (variable) of namespace gmx::anonymous_namespace{awh_history.cpp} is not documented. -/build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/tests/forcebuffers.cpp:66: warning: Member c_forces (variable) of namespace gmx::test::anonymous_namespace{forcebuffers.cpp} is not documented. -/build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/tests/multipletimestepping.cpp:147: warning: Member simpleMtsOpts() (function) of namespace gmx::test::anonymous_namespace{multipletimestepping.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/tests/enerdata.cpp:78: warning: Member makeFepvals(const std::vector< double > &lambdaVdw, const std::vector< double > &lambdaCoul) (function) of namespace gmx::test::anonymous_namespace{enerdata.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/tests/enerdata.cpp:69: warning: Member c_numLambdas (variable) of namespace gmx::test::anonymous_namespace{enerdata.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/tests/enerdata.cpp:71: warning: Member dhdlVdw (variable) of namespace gmx::test::anonymous_namespace{enerdata.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/tests/enerdata.cpp:72: warning: Member dhdlCoul (variable) of namespace gmx::test::anonymous_namespace{enerdata.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/tests/enerdata.cpp:74: warning: Member dhdlLinearZero (variable) of namespace gmx::test::anonymous_namespace{enerdata.cpp} is not documented. +/build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/tests/forcebuffers.cpp:66: warning: Member c_forces (variable) of namespace gmx::test::anonymous_namespace{forcebuffers.cpp} is not documented. +/build/reproducible-path/gromacs-2025.1/src/gromacs/mdtypes/tests/multipletimestepping.cpp:147: warning: Member simpleMtsOpts() (function) of namespace gmx::test::anonymous_namespace{multipletimestepping.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/energydata.cpp:402: warning: Member c_currentVersion (variable) of namespace gmx::anonymous_namespace{energydata.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/expandedensembleelement.cpp:129: warning: Member c_currentVersion (variable) of namespace gmx::anonymous_namespace{expandedensembleelement.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator/firstorderpressurecoupling.cpp:183: warning: Member c_currentVersion (variable) of namespace gmx::anonymous_namespace{firstorderpressurecoupling.cpp} is not documented. @@ -381550,8 +381851,6 @@ /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/pbc.cpp:1433: warning: Member putAtomsInBoxTemplated(PbcType pbcType, const matrix box, const matrix boxDeformation, gmx::ArrayRef< gmx::RVec > x, gmx::ArrayRef< gmx::RVec > v) (function) of file pbc.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/pbc_simd.cpp:56: warning: Member set_pbc_simd(const t_pbc gmx_unused *pbc, real gmx_unused *pbc_simd) (function) of file pbc_simd.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/pbcutil/tests/com.cpp:128: warning: Member COMInPlaceTestParams (typedef) of namespace gmx::test::anonymous_namespace{com.cpp} is not documented. -/build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/pull.cpp:178: warning: Member isTransformationPullSetup(const std::string &pullSetupName) (function) of namespace gmx::test::anonymous_namespace{pull.cpp} is not documented. -/build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/pull.cpp:84: warning: Member c_mdpPullParams (variable) of namespace gmx::test::anonymous_namespace{pull.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/compiler.cpp:2029: warning: found documented return type for analyze_static that does not return anything /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/compiler.cpp:1844: warning: found documented return type for evaluate_boolean_static_part that does not return anything /build/reproducible-path/gromacs-2025.1/src/gromacs/selection/compiler.cpp:1766: warning: found documented return type for init_method that does not return anything @@ -381649,6 +381948,16 @@ /build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include/gromacs/timing/instrumentation.h:216: warning: Member traceRangeStart(gmx_unused const char *rangeName, gmx_unused int rangeId) (function) of file instrumentation.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/timing/include/gromacs/timing/instrumentation.h:217: warning: Member traceSubRangeStart(gmx_unused const char *rangeName, gmx_unused int rangeId) (function) of file instrumentation.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/tools/tests/trjconv.cpp:160: warning: Member DumpTestParameters (typedef) of namespace gmx::test::anonymous_namespace{trjconv.cpp} is not documented. +/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/atoms.cpp:198: warning: Member SimulationParticleTestParameters (typedef) of file atoms.cpp is not documented. +/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/atoms.cpp:130: warning: Member checkParticleValue(TestReferenceChecker *checker, bool haveBState, const T &valueA, const T &valueB, const std::string &fieldName) (function) of file atoms.cpp is not documented. +/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/atoms.cpp:143: warning: Member checkParticleMiscInfo(TestReferenceChecker *checker, ParticleType type, gmx::Index resind, int atomnumber, const std::string &elem) (function) of file atoms.cpp is not documented. +/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/atoms.cpp:156: warning: Member checkParticle(TestReferenceChecker *checker, const SimulationParticle &particle) (function) of file atoms.cpp is not documented. +/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/atoms.cpp:201: warning: Member testParticleMassOneState (variable) of file atoms.cpp is not documented. +/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/atoms.cpp:202: warning: Member testParticleMassTwoState (variable) of file atoms.cpp is not documented. +/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/atoms.cpp:203: warning: Member testParticleChargeOneState (variable) of file atoms.cpp is not documented. +/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/atoms.cpp:204: warning: Member testParticleChargeTwoState (variable) of file atoms.cpp is not documented. +/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/atoms.cpp:205: warning: Member testParticleTypeValueOneState (variable) of file atoms.cpp is not documented. +/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/atoms.cpp:206: warning: Member testParticleTypeValueTwoState (variable) of file atoms.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/ifunc.cpp:46: warning: Member def_bonded(const char *str, const char *lstr, int nra, int nrpa, int nrpb) (function) of file ifunc.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/ifunc.cpp:51: warning: Member def_pair(const char *str, const char *lstr, int nra, int nrpa, int nrpb) (function) of file ifunc.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/ifunc.cpp:56: warning: Member def_bondedt(const char *str, const char *lstr, int nra, int nrpa, int nrpb) (function) of file ifunc.cpp is not documented. @@ -381667,21 +381976,11 @@ /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include/gromacs/topology/mtop_atomloops.h:212: warning: Member gmx_mtop_atomloop_block_t (typedef) of file mtop_atomloops.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include/gromacs/topology/mtop_atomloops.h:216: warning: Member gmx_mtop_atomloop_block_init(const gmx_mtop_t &mtop) (function) of file mtop_atomloops.h is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/include/gromacs/topology/mtop_atomloops.h:231: warning: Member gmx_mtop_atomloop_block_next(gmx_mtop_atomloop_block_t aloop, const t_atom **atom, int *nmol) (function) of file mtop_atomloops.h is not documented. +/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/symtab.cpp:332: warning: Member close_symtab(t_symtab gmx_unused *symtab) (function) of file symtab.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/index.cpp:72: warning: Member checkIndexGroup(TestReferenceChecker *checker, const IndexGroup &group) (function) of namespace gmx::test::anonymous_namespace{index.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/index.cpp:79: warning: Member checkBlocks(TestReferenceChecker *checker, ArrayRef< const IndexGroup > blocks) (function) of namespace gmx::test::anonymous_namespace{index.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/index.cpp:86: warning: Member compareBlocks(ArrayRef< const IndexGroup > one, ArrayRef< const IndexGroup > two) (function) of namespace gmx::test::anonymous_namespace{index.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/index.cpp:100: warning: Member checkFileMatch(TestReferenceChecker *checker, const std::string &fileName, const std::string &fullPath) (function) of namespace gmx::test::anonymous_namespace{index.cpp} is not documented. -/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/atoms.cpp:198: warning: Member SimulationParticleTestParameters (typedef) of file atoms.cpp is not documented. -/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/atoms.cpp:130: warning: Member checkParticleValue(TestReferenceChecker *checker, bool haveBState, const T &valueA, const T &valueB, const std::string &fieldName) (function) of file atoms.cpp is not documented. -/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/atoms.cpp:143: warning: Member checkParticleMiscInfo(TestReferenceChecker *checker, ParticleType type, gmx::Index resind, int atomnumber, const std::string &elem) (function) of file atoms.cpp is not documented. -/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/atoms.cpp:156: warning: Member checkParticle(TestReferenceChecker *checker, const SimulationParticle &particle) (function) of file atoms.cpp is not documented. -/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/atoms.cpp:201: warning: Member testParticleMassOneState (variable) of file atoms.cpp is not documented. -/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/atoms.cpp:202: warning: Member testParticleMassTwoState (variable) of file atoms.cpp is not documented. -/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/atoms.cpp:203: warning: Member testParticleChargeOneState (variable) of file atoms.cpp is not documented. -/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/atoms.cpp:204: warning: Member testParticleChargeTwoState (variable) of file atoms.cpp is not documented. -/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/atoms.cpp:205: warning: Member testParticleTypeValueOneState (variable) of file atoms.cpp is not documented. -/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/tests/atoms.cpp:206: warning: Member testParticleTypeValueTwoState (variable) of file atoms.cpp is not documented. -/build/reproducible-path/gromacs-2025.1/src/gromacs/topology/symtab.cpp:332: warning: Member close_symtab(t_symtab gmx_unused *symtab) (function) of file symtab.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/dssp.cpp:76: warning: Member DsspTestParams (typedef) of namespace gmx::test::anonymous_namespace{dssp.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/tests/gyrate.cpp:71: warning: Member GyrateTestParamsMerge (typedef) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/gromacs/trajectoryanalysis/modules/hbond.cpp:185: warning: Member c_maxHydrogensWithOxygen (variable) of namespace gmx::analysismodules::anonymous_namespace{hbond.cpp} is not documented. @@ -381759,9 +382058,25 @@ /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/domain_decomposition.cpp:216: warning: Member nameOfRuntimeFlavor(const RuntimeFlavor runtimeFlavor) (function) of namespace anonymous_namespace{domain_decomposition.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/domain_decomposition.cpp:301: warning: Member sc_mdpFlavors (variable) of namespace anonymous_namespace{domain_decomposition.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/domain_decomposition.cpp:397: warning: Member sc_offloadFlavors (variable) of namespace anonymous_namespace{domain_decomposition.cpp} is not documented. +/build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/freeenergy.cpp:88: warning: Member ListOfInteractionsToTest (typedef) of namespace gmx::test::anonymous_namespace{freeenergy.cpp} is not documented. +/build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/freeenergy.cpp:89: warning: Member FreeEnergyReferenceTestParams (typedef) of namespace gmx::test::anonymous_namespace{freeenergy.cpp} is not documented. +warning: Include graph for 'mimic.cpp' not generated, too many nodes (64), threshold is 50. Consider increasing DOT_GRAPH_MAX_NODES. +warning: Include graph for 'minimize.cpp' not generated, too many nodes (53), threshold is 50. Consider increasing DOT_GRAPH_MAX_NODES. +/build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/minimize.cpp:176: warning: Member minimizersToTest_g (variable) of namespace gmx::test::anonymous_namespace{minimize.cpp} is not documented. +/build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/minimize.cpp:178: warning: Member constrainedSystemsToTest_g (variable) of namespace gmx::test::anonymous_namespace{minimize.cpp} is not documented. +/build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/minimize.cpp:181: warning: Member minimizersToTestWithConstraints_g (variable) of namespace gmx::test::anonymous_namespace{minimize.cpp} is not documented. +/build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/multisim.cpp:186: warning: Member gmx_sumd_sim(int gmx_unused nr, double gmx_unused r[], const gmx_multisim_t gmx_unused *ms) (function) of file multisim.cpp is not documented. +/build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/multisim.cpp:195: warning: Member gmx_sumf_sim(int gmx_unused nr, float gmx_unused r[], const gmx_multisim_t gmx_unused *ms) (function) of file multisim.cpp is not documented. +/build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/multisim.cpp:204: warning: Member gmx_sumi_sim(int gmx_unused nr, int gmx_unused r[], const gmx_multisim_t gmx_unused *ms) (function) of file multisim.cpp is not documented. +/build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/multisim.cpp:213: warning: Member gmx_sumli_sim(int gmx_unused nr, int64_t gmx_unused r[], const gmx_multisim_t gmx_unused *ms) (function) of file multisim.cpp is not documented. +/build/reproducible-path/gromacs-2025.1/src/gromacs/mdrunutility/multisim.cpp:391: warning: Member multisim_int_all_are_equal(const gmx_multisim_t *ms, int64_t value) (function) of file multisim.cpp is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/normalmodes.cpp:171: warning: Member GTEST_ALLOW_UNINSTANTIATED_PARAMETERIZED_TEST(NormalModesTest) (function) of namespace gmx::test::anonymous_namespace{normalmodes.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/pmetest.cpp:116: warning: Member PmeTestParameters (typedef) of namespace gmx::test::anonymous_namespace{pmetest.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/pmetest.cpp:382: warning: Member c_reproducesEnergies (variable) of namespace gmx::test::anonymous_namespace{pmetest.cpp} is not documented. +/build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/pull.cpp:178: warning: Member isTransformationPullSetup(const std::string &pullSetupName) (function) of namespace gmx::test::anonymous_namespace{pull.cpp} is not documented. +/build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/pull.cpp:84: warning: Member c_mdpPullParams (variable) of namespace gmx::test::anonymous_namespace{pull.cpp} is not documented. +warning: Include graph for 'rerun.cpp' not generated, too many nodes (66), threshold is 50. Consider increasing DOT_GRAPH_MAX_NODES. +/build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/rerun.cpp:126: warning: Member executeRerunTest(TestFileManager *fileManager, SimulationRunner *runner, const std::string &simulationName, int numWarningsToTolerate, const MdpFieldValues &mdpFieldValues, const EnergyTermsToCompare &energyTermsToCompare, const TrajectoryComparison &trajectoryComparison) (function) of namespace gmx::test::anonymous_namespace{rerun.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/simple_mdrun.cpp:196: warning: Member GTEST_ALLOW_UNINSTANTIATED_PARAMETERIZED_TEST(SimpleMdrunTest) (function) of namespace gmx::test::anonymous_namespace{simple_mdrun.cpp} is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/simulatorcomparison.cpp:72: warning: Member runGrompp(SimulationRunner *runner, const std::vector< SimulationOptionTuple > &options) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.1/src/programs/mdrun/tests/simulatorcomparison.cpp:85: warning: Member runMdrun(SimulationRunner *runner, const std::vector< SimulationOptionTuple > &options) (function) of namespace gmx::test is not documented. @@ -383396,15 +383711,6 @@ make[4]: Nothing to be done for 'docs/doxygen/CMakeFiles/doxygen-all.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' [100%] Built target doxygen-all -/build/reproducible-path/gromacs-2025.1/build/documentation/python_packaging/gmxapi/gmxapi_staging/gmxapi/commandline.py:docstring of gmxapi.commandline.commandline_operation:60: WARNING: 'any' reference target not found: os.getenv [ref.any] -/build/reproducible-path/gromacs-2025.1/build/documentation/python_packaging/gmxapi/gmxapi_staging/gmxapi/_logging.py:docstring of gmxapi._logging:6: WARNING: 'any' reference target not found: sys.stderr [ref.any] -/build/reproducible-path/gromacs-2025.1/build/documentation/python_packaging/gmxapi/gmxapi_staging/gmxapi/_logging.py:docstring of gmxapi._logging:6: WARNING: 'any' reference target not found: logging [ref.any] -/build/reproducible-path/gromacs-2025.1/build/documentation/python_packaging/gmxapi/gmxapi_staging/gmxapi/_logging.py:docstring of gmxapi._logging:6: WARNING: 'any' reference target not found: logging.basicConfig [ref.any] -/build/reproducible-path/gromacs-2025.1/build/documentation/python_packaging/gmxapi/gmxapi_staging/gmxapi/_logging.py:docstring of gmxapi._logging:13: WARNING: 'any' reference target not found: logging.StreamHandler [ref.any] -/build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/gmxapi/userguide/usage.rst:131: WARNING: 'any' reference target not found: os.environ [ref.any] -/build/reproducible-path/gromacs-2025.1/build/documentation/docs/sphinx-input/release-notes/2022/2022.1.rst:181: WARNING: 'any' reference target not found: subprocess.run [ref.any] -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/documentation' -[100%] Built target webpage-sphinx /usr/bin/make -f docs/CMakeFiles/webpage.dir/build.make docs/CMakeFiles/webpage.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/documentation' cd /build/reproducible-path/gromacs-2025.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/docs /build/reproducible-path/gromacs-2025.1/build/documentation /build/reproducible-path/gromacs-2025.1/build/documentation/docs /build/reproducible-path/gromacs-2025.1/build/documentation/docs/CMakeFiles/webpage.dir/DependInfo.cmake "--color=" @@ -383426,7 +383732,7 @@ dh_testroot dh_prep dh_installdirs -/usr/bin/make -j42 -C build/mpi install DESTDIR=/build/reproducible-path/gromacs-2025.1/debian/tmp +/usr/bin/make -j20 -C build/mpi install DESTDIR=/build/reproducible-path/gromacs-2025.1/debian/tmp make[1]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/cmake -P /build/reproducible-path/gromacs-2025.1/build/mpi/CMakeFiles/VerifyGlobs.cmake /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.1 -B/build/reproducible-path/gromacs-2025.1/build/mpi --check-build-system CMakeFiles/Makefile.cmake 0 @@ -383437,29 +383743,29 @@ /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/mpi/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" @@ -383471,84 +383777,84 @@ cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build -/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build +/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -make[3]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.1-Debian_2025.1_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.1 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.1/build/mpi/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.1/build/mpi/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.1-1 -P /build/reproducible-path/gromacs-2025.1/cmake/gmxGenerateVersionInfoWithoutGit.cmake +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +make[3]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -make[3]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +make[3]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 0%] Built target lmfit_objlib -[ 0%] Built target scanner +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +[ 2%] Built target internal_rpc_xdr +[ 2%] Built target thread_mpi +[ 2%] Built target lmfit_objlib +[ 2%] Built target energyanalysis +[ 2%] Built target scanner +[ 2%] Built target linearalgebra +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [ 4%] Built target mdrun_objlib -[ 4%] Built target linearalgebra -[ 8%] Built target thread_mpi -[ 4%] Built target internal_rpc_xdr -[ 8%] Built target options -[ 8%] Built target tng_io_obj -[ 4%] Built target energyanalysis -[ 8%] Built target gmx_objlib +[ 4%] Built target gmx_objlib /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +[ 6%] Built target tng_io_obj make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/mpi/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -[ 8%] Built target release-version-info +[ 8%] Built target options make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +[ 8%] Built target release-version-info make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build +[ 13%] Built target colvars_objlib make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[ 13%] Built target colvars_objlib [ 13%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend @@ -383581,15 +383887,15 @@ /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/mpi/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib /build/reproducible-path/gromacs-2025.1/build/mpi/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build +/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' @@ -383607,9 +383913,9 @@ /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/python_packaging/gmxapi /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/gmxapi /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/DependInfo.cmake "--color=" -[100%] Built target nblib make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/DependInfo.cmake "--color=" +[100%] Built target nblib /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' @@ -383622,8 +383928,8 @@ make[3]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. @@ -383638,14 +383944,8 @@ cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/DependInfo.cmake "--color=" -[100%] Built target methane-water-integration [100%] Built target argon-forces-integration -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -/usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -make[3]: Nothing to be done for 'python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -[100%] Built target _gmxapi +[100%] Built target methane-water-integration make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' @@ -383653,14 +383953,20 @@ make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [100%] Built target gmxapi_extension_ensemblepotential make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +/usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' make[3]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' +make[3]: Nothing to be done for 'python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' [100%] Built target gmxapi_extension_test /usr/bin/make -f python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/build.make python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' cd /build/reproducible-path/gromacs-2025.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/python_packaging/sample_restraint/src/pythonmodule /build/reproducible-path/gromacs-2025.1/build/mpi /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/pythonmodule /build/reproducible-path/gromacs-2025.1/build/mpi/python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/DependInfo.cmake "--color=" +[100%] Built target _gmxapi make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/build.make python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi' @@ -383679,452 +383985,452 @@ -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/README.tutor -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/README_FreeEnergyModifications.txt -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffbonded.itp --- Installing: 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+-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.r2b -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.hdb --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/tip3p.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4pew.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.rtp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.rtp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.arn +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.hdb +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.arn +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/spce.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/urea.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.r2b +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.rtp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/ions.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.r2b --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.arn --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.c.tdb -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/tip5p.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.arn --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.hdb --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.arn --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ffG43a1.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/edissoc.dat --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ffG53a5.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ps.m2p +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ff_dum.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4pew.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.hdb +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.arn +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.r2b +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.rtp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.arn +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.hdb +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.arn +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/urea.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.rtp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.r2b +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/tip5p.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/ffbonded.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ffG43a2.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ffG53a6.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.hdb --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnanonbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.hdb --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/cmap.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnabonded.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/tips3p.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.c.tdb --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.rtp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.rtp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.r2b --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.arn --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.n.tdb --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.rtp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.c.tdb --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip5p.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.arn --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.hdb --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.n.tdb --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.arn --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/spc.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/edissoc.dat +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/xlateat.dat +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomname2type.n2t +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/1propanol.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4pew.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5pe.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ethanol.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/methanol.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5p.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/electroneg.dat +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/residues.xml -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4pew.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.hdb +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.arn +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.c.tdb -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.r2b -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.hdb --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/tip3p.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4pew.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.rtp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.rtp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.arn +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.hdb +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.arn +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/spce.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/urea.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.r2b +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.rtp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/ions.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.r2b --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.arn --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.c.tdb -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/tip5p.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.arn --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.hdb --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.arn --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ffG45a3.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/random.dat --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/co-shift.dat +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/ffbonded.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spc.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/watermodels.dat -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ff_dum.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.c.tdb -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.rtp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ff_dum.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/table6-12.xvg --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/vdw-msms.dat --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/specbond.dat --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomname2type.n2t --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/methanol.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4pew.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ethanol.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5p.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/1propanol.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5pe.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/defselection.dat --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/atommass.dat --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ss.map --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomname2type.n2t --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ff_dum.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tmcl.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/popc.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/dppc.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ff_dum.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/vdwradii.dat --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ions.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol216.gro --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ff_dum.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/table6-8.xvg --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/spc216.gro --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/bonds.dlg +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffbonded.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/spce.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ffoplsaa-n.tst --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/scatteringfactors.dat --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/residues.dtd --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.hdb --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4pew.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.rtp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.rtp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/urea.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.r2b --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.r2b --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.arn --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/tip5p.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.arn --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.hdb --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.arn --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/export.dlg --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/xlateat.dat --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/residues.xml --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/table6-11.xvg --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/tip5p.gro --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/flexspc.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/sw.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/spc216.gro -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4pew.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.hdb +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.arn +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.c.tdb -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.r2b -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.hdb --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip3p.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4pew.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.rtp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.rtp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.arn +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.hdb +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.arn +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/spce.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/urea.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.r2b +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.rtp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/ions.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.r2b --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.arn --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.c.tdb -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip5p.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.arn --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.hdb --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.arn --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/tip4p.gro --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/dgsolv.dat --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/cb-shift.dat --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ha-shift.dat --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.hdb --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4pew.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.rtp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.rtp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/urea.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.r2b --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.r2b --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.arn --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip5p.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.arn --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.hdb --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.arn --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/nsfactor.dat --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/table6-10.xvg --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/sfactor.dat --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/residuetypes.dat --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ffG43a1.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/surface.dat --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/README +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/table6-8.xvg -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4pew.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.hdb +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.arn +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.c.tdb -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.r2b -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.hdb --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip3p.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4pew.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.rtp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.rtp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.arn +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.hdb +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.arn +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spce.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/urea.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.r2b +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.rtp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ions.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.r2b --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.arn --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.c.tdb -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip5p.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.arn --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.hdb --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.arn --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.hdb +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.arn +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.c.tdb +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnanonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.c.tdb +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.r2b +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/tips3p.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.rtp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.arn +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.rtp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.hdb +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnabonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.n.tdb +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.arn +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.hdb +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.rtp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip5p.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/cmap.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.n.tdb -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ffoplsaa.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/phbres.dat --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/refi_aa.dat --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ca-shift.dat --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/flexwat-ferguson.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ff_dum.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/random.dat -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/table6-9.xvg --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.hdb --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4pew.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.rtp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.rtp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/urea.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.r2b --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.r2b --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.arn --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/tip5p.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.arn --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.hdb --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.arn --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/refi_aa.dat +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/export.dlg +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ions.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/atom_nom.tbl +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/table6-12.xvg +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/README +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4pew.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.hdb +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.arn +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.r2b +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.rtp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.arn +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.hdb +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.arn +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/urea.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.rtp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.r2b +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/tip5p.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/flexspc.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ffG53a5.itp +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/sfactor.dat +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/defselection.dat +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/co-shift.dat +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/vdwradii.dat +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/sw.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/bin/GMXRC -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/bin/GMXRC.bash -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/bin/GMXRC.zsh @@ -384139,55 +384445,55 @@ -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config-version.cmake -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config.cmake -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/session.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/mpi +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/mpi/gmxapi_mpi.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/exceptions.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/context.h --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/gromacsfwd.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/gmxapicompat.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/md.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/gmxapi.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/system.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/compat -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/compat/tpr.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/compat/mdparams.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/session -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/session/resources.h --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/mpi --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/mpi/gmxapi_mpi.h --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/gmxapicompat.h --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/gmxapi.h --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/session.h --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/status.h --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/exceptions.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/md --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/md/mdmodule.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/md/mdsignals.h --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/system.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/md/mdmodule.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/status.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/gromacsfwd.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/version.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/mpi/resourceassignment.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so.0.1.0 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so.0 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/particlesequencer.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/vector.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/box.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/nbnxmsetuphelpers.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/tpr.h --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/basicdefinitions.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/exception.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/gmxcalculatorcpu.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/topology.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/util -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/util/util.hpp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/util/traits.hpp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/util/setup.h --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/interactions.h --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/particletype.h --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/topology.h --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/gmxcalculatorcpu.h --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/integrator.h --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/vector.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/listed_forces --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/listed_forces/calculator.h --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/listed_forces/definitions.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/listed_forces/bondtypes.h --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/nbnxmsetuphelpers.h --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/simulationstate.h --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/nblib.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/listed_forces/definitions.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/listed_forces/calculator.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/basicdefinitions.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/integrator.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/kerneloptions.h --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/particlesequencer.h --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/exception.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/particletype.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/nblib.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/simulationstate.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/molecules.h --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/box.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/interactions.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/mdrun/simulationinputhandle.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/lib/x86_64-linux-gnu/libgromacs_mpi.so.10.0.0 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/lib/x86_64-linux-gnu/libgromacs_mpi.so.10 @@ -384203,110 +384509,110 @@ -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/bin/gmx-completion.bash -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/bin/gmx-completion-gmx_mpi.bash -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-spol.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-chi.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-hydorder.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-saltbr.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-analyze.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-lie.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-spatial.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-dos.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-convert-trj.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-vanhove.1 +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-dump.1 +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-bundle.1 +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-gangle.1 +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-make_ndx.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-tcaf.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-current.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-rotmat.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-rmsf.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-nmr.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-disre.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-dipoles.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-polystat.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-editconf.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-nonbonded-benchmark.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-extract-cluster.1 +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-help.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-grompp.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-check.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-nmens.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-solvate.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-clustsize.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-densorder.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-filter.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-saxs-legacy.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-rmsdist.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-angle.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-dyecoupl.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-densmap.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-wham.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-h2order.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-wheel.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-select.1 +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-traj.1 +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-x2top.1 +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-mdmat.1 +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-energy.1 +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-gyrate-legacy.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-mk_angndx.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-convert-tpr.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-rama.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-confrms.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-density.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-nmtraj.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-helixorient.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-eneconv.1 +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-editconf.1 +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-angle.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-sasa.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-rdf.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-helix.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-anaeig.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-genrestr.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-mdrun.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-rotacf.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-mindist.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-freevolume.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-pairdist.1 +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-dipoles.1 +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-check.1 +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-wheel.1 +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-rms.1 +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-distance.1 +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-bar.1 +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-filter.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-genconf.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-bundle.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-hbond.1 +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-rmsdist.1 +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-cluster.1 +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-msd.1 +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-helixorient.1 +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-rotacf.1 +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-polystat.1 +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-extract-cluster.1 +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-nonbonded-benchmark.1 +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-solvate.1 +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-mdrun.1 +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-spatial.1 +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-rdf.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-xpm2ps.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-covar.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-sham.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-mdmat.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-insert-molecules.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-gyrate-legacy.1 +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-confrms.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-trjconv.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-trjorder.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-gangle.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-rms.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-dssp.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-genion.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-x2top.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-nmeig.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-awh.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-hbond-legacy.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-bar.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-dump.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-tune_pme.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-make_ndx.1 +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-pdb2gmx.1 +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-dielectric.1 +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-trajectory.1 +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-nmr.1 +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-velacc.1 +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-current.1 +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-sigeps.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-gyrate.1 +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-hydorder.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-sans-legacy.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-sigeps.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-cluster.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-report-methods.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-help.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-trjcat.1 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-make_edi.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-principal.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-potential.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-trajectory.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-traj.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-enemat.1 --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-pdb2gmx.1 --- 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/build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-helix.1 +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx.1 +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-select.1 +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-dos.1 +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-covar.1 +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-vanhove.1 +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-insert-molecules.1 make[1]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi' -/usr/bin/make -j42 -C build/mpi-dp install DESTDIR=/build/reproducible-path/gromacs-2025.1/debian/tmp +/usr/bin/make -j20 -C build/mpi-dp install DESTDIR=/build/reproducible-path/gromacs-2025.1/debian/tmp make[1]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.1 -B/build/reproducible-path/gromacs-2025.1/build/mpi-dp --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.1/build/mpi-dp/CMakeFiles /build/reproducible-path/gromacs-2025.1/build/mpi-dp//CMakeFiles/progress.marks @@ -384316,35 +384622,35 @@ /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" @@ -384354,72 +384660,67 @@ cd /build/reproducible-path/gromacs-2025.1 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.1-Debian_2025.1_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.1 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.1/build/mpi-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.1/build/mpi-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.1-1 -P /build/reproducible-path/gromacs-2025.1/cmake/gmxGenerateVersionInfoWithoutGit.cmake make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. +make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. +make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -[ 0%] Built target internal_rpc_xdr -[ 0%] Built target scanner +[ 0%] Built target release-version-info [ 0%] Built target lmfit_objlib [ 0%] Built target thread_mpi +[ 0%] Built target mdrun_objlib +[ 0%] Built target energyanalysis +[ 0%] Built target scanner [ 0%] Built target tng_io_obj -[ 0%] Built target gmx_objlib [ 0%] Built target linearalgebra -[ 0%] Built target energyanalysis -[ 0%] Built target mdrun_objlib /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -[ 0%] Built target release-version-info -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +[ 0%] Built target gmx_objlib +[ 0%] Built target internal_rpc_xdr make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -make[3]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' @@ -384427,17 +384728,22 @@ make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' [ 0%] Built target options -[ 0%] Built target pulling +[ 4%] Built target colvars_objlib +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +make[3]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +[ 4%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend -/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" -[ 4%] Built target colvars_objlib -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Nothing to be done for 'src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build'. @@ -384462,25 +384768,25 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/nblib /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2025.1/build/mpi-dp/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build -[ 95%] Built target gmx make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -make[3]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. +make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +make[3]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' +[ 95%] Built target gmx [ 97%] Built target gmxapi [100%] Built target nblib /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend @@ -384490,8 +384796,8 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/mpi-dp /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/mpi-dp/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. @@ -384513,452 +384819,452 @@ -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/README.tutor -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/README_FreeEnergyModifications.txt -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/electroneg.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/atom_nom.tbl +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/residues.dtd +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/specbond.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/flexwat-ferguson.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/atommass.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ffG53a6.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/surface.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/elements.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ss.map +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomname2type.n2t +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ff_dum.itp +-- Up-to-date: 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/build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tmcl.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/tip4p.gro +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/dgsolv.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/flexspce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/scatteringfactors.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/phbres.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/table6-11.xvg +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ha-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/residuetypes.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ca-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol216.gro +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/table6-10.xvg +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ffoplsaa-n.tst +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/nsfactor.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/tip5p.gro +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ps.m2p -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ffG43a1.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/edissoc.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ffG53a5.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ps.m2p +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ffG43a2.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ffG53a6.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnanonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/cmap.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnabonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/tips3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/edissoc.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/xlateat.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomname2type.n2t +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/1propanol.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5pe.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ethanol.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/methanol.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/electroneg.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/residues.xml -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ffG45a3.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/random.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/co-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spc.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/watermodels.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/table6-12.xvg --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/vdw-msms.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/specbond.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomname2type.n2t --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/methanol.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ethanol.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/1propanol.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5pe.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/defselection.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/atommass.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ss.map --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomname2type.n2t --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tmcl.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/popc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/dppc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/vdwradii.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol216.gro --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/table6-8.xvg --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/spc216.gro --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/bonds.dlg +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ffoplsaa-n.tst --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/scatteringfactors.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/residues.dtd --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/export.dlg --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/xlateat.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/residues.xml --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/table6-11.xvg --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/tip5p.gro --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/flexspc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/sw.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/spc216.gro -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/tip4p.gro --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/dgsolv.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/cb-shift.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ha-shift.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/nsfactor.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/table6-10.xvg --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/sfactor.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/residuetypes.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ffG43a1.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/surface.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/README +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/table6-8.xvg -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnanonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/tips3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnabonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/cmap.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ffoplsaa.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/phbres.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/refi_aa.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ca-shift.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/flexwat-ferguson.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/random.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/table6-9.xvg --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/refi_aa.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/export.dlg +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/atom_nom.tbl +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/table6-12.xvg +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/README +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/flexspc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ffG53a5.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/sfactor.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/defselection.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/co-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/vdwradii.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/sw.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/bin/GMXRC -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/bin/GMXRC.bash -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/bin/GMXRC.zsh @@ -384973,55 +385279,55 @@ -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config-version.cmake -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config.cmake -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/session.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/mpi +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/mpi/gmxapi_mpi.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/exceptions.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/context.h --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/gromacsfwd.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/gmxapicompat.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/md.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/gmxapi.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/system.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/compat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/compat/tpr.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/compat/mdparams.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/session -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/session/resources.h --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/mpi --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/mpi/gmxapi_mpi.h --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/gmxapicompat.h --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/gmxapi.h --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/session.h --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/status.h --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/exceptions.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/md --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/md/mdmodule.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/md/mdsignals.h --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/system.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/md/mdmodule.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/status.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/gromacsfwd.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/version.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/mpi/resourceassignment.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so.0.1.0 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so.0 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/particlesequencer.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/vector.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/box.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/nbnxmsetuphelpers.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/tpr.h --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/basicdefinitions.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/exception.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/gmxcalculatorcpu.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/topology.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/util -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/util/util.hpp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/util/traits.hpp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/util/setup.h --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/interactions.h --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/particletype.h --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/topology.h --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/gmxcalculatorcpu.h --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/integrator.h --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/vector.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/listed_forces --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/listed_forces/calculator.h --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/listed_forces/definitions.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/listed_forces/bondtypes.h --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/nbnxmsetuphelpers.h --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/simulationstate.h --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/nblib.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/listed_forces/definitions.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/listed_forces/calculator.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/basicdefinitions.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/integrator.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/kerneloptions.h --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/particlesequencer.h --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/exception.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/particletype.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/nblib.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/simulationstate.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/molecules.h --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/box.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/interactions.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/mdrun/simulationinputhandle.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/lib/x86_64-linux-gnu/libgromacs_mpi_d.so.10.0.0 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/lib/x86_64-linux-gnu/libgromacs_mpi_d.so.10 @@ -385037,110 +385343,110 @@ -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/bin/gmx-completion.bash -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/bin/gmx-completion-gmx_mpi_d.bash -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-spol.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-chi.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-hydorder.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-saltbr.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-analyze.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-lie.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-spatial.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-dos.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-convert-trj.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-vanhove.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-dump.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-bundle.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-gangle.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-make_ndx.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-tcaf.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-current.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-rotmat.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-rmsf.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-nmr.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-disre.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-dipoles.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-polystat.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-editconf.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-nonbonded-benchmark.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-extract-cluster.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-help.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-grompp.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-check.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-nmens.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-solvate.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-clustsize.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-densorder.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-filter.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-saxs-legacy.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-rmsdist.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-angle.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-dyecoupl.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-densmap.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-wham.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-h2order.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-wheel.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-select.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-traj.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-x2top.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-mdmat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-energy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-gyrate-legacy.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-mk_angndx.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-convert-tpr.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-rama.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-confrms.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-density.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-nmtraj.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-helixorient.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-eneconv.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-editconf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-angle.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-sasa.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-rdf.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-helix.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-anaeig.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-genrestr.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-mdrun.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-rotacf.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-mindist.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-freevolume.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-pairdist.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-dipoles.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-check.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-wheel.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-rms.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-distance.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-bar.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-filter.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-genconf.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-bundle.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-hbond.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-rmsdist.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-cluster.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-msd.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-helixorient.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-rotacf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-polystat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-extract-cluster.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-nonbonded-benchmark.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-solvate.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-mdrun.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-spatial.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-rdf.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-xpm2ps.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-covar.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-sham.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-mdmat.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-insert-molecules.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-gyrate-legacy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-confrms.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-trjconv.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-trjorder.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-gangle.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-rms.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-dssp.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-genion.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-x2top.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-nmeig.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-awh.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-hbond-legacy.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-bar.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-dump.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-tune_pme.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-make_ndx.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-pdb2gmx.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-dielectric.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-trajectory.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-nmr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-velacc.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-current.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-sigeps.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-gyrate.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-hydorder.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-sans-legacy.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-sigeps.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-cluster.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-report-methods.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-help.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-trjcat.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-make_edi.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-principal.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-potential.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-trajectory.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-traj.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-enemat.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-pdb2gmx.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-velacc.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-energy.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-distance.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-sorient.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-dielectric.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-order.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-msd.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-eneconv.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-nmens.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-dssp.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-clustsize.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-sham.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-potential.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-convert-tpr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-rotmat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-trjorder.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-lie.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-analyze.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-densorder.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-awh.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-freevolume.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-hbond-legacy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-saltbr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-chi.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-spol.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-nmeig.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-densmap.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-rama.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-genrestr.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-pme_error.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-nmtraj.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-enemat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-wham.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-hbond.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-genion.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-scattering.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-disre.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-sorient.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-saxs-legacy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-anaeig.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-rmsf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-report-methods.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-convert-trj.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-dyecoupl.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-density.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-principal.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-tune_pme.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-trjcat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-mindist.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-helix.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-select.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-dos.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-covar.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-vanhove.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-insert-molecules.1 make[1]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/mpi-dp' -/usr/bin/make -j42 -C build/basic install DESTDIR=/build/reproducible-path/gromacs-2025.1/debian/tmp +/usr/bin/make -j20 -C build/basic install DESTDIR=/build/reproducible-path/gromacs-2025.1/debian/tmp make[1]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.1 -B/build/reproducible-path/gromacs-2025.1/build/basic --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.1/build/basic/CMakeFiles /build/reproducible-path/gromacs-2025.1/build/basic//CMakeFiles/progress.marks @@ -385151,21 +385457,21 @@ /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' -cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/basic/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' +cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' @@ -385175,90 +385481,90 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' -cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/programs /build/reproducible-path/gromacs-2025.1/build/basic/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' +cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build cd /build/reproducible-path/gromacs-2025.1 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.1-Debian_2025.1_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.1 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.1/build/basic/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.1/build/basic/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.1-1 -P /build/reproducible-path/gromacs-2025.1/cmake/gmxGenerateVersionInfoWithoutGit.cmake make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' -make[3]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' -make[3]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +[ 0%] Built target lmfit_objlib +[ 0%] Built target internal_rpc_xdr [ 0%] Built target scanner [ 0%] Built target linearalgebra -[ 0%] Built target energyanalysis -[ 0%] Built target internal_rpc_xdr -[ 0%] Built target lmfit_objlib -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 2%] Built target tng_io_obj -[ 2%] Built target mdrun_objlib /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend -[ 2%] Built target gmx_objlib -[ 6%] Built target thread_mpi -[ 6%] Built target options +[ 2%] Built target energyanalysis +[ 2%] Built target mdrun_objlib +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +[ 2%] Built target options +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/basic/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" +[ 6%] Built target thread_mpi +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' +make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' [ 8%] Built target release-version-info make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 12%] Built target colvars_objlib /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build +[ 8%] Built target gmx_objlib +[ 12%] Built target colvars_objlib make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' @@ -385303,27 +385609,15 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -/usr/bin/make -f share/template/CMakeFiles/template.dir/build.make share/template/CMakeFiles/template.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' -make[3]: Nothing to be done for 'share/template/CMakeFiles/template.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' make[3]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -[ 95%] Built target gmx -[ 95%] Built target template [ 97%] Built target gmxapi [100%] Built target nblib /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend @@ -385333,12 +385627,24 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' cd /build/reproducible-path/gromacs-2025.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/basic /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/samples /build/reproducible-path/gromacs-2025.1/build/basic/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +/usr/bin/make -f share/template/CMakeFiles/template.dir/build.make share/template/CMakeFiles/template.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' +make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic' +make[3]: Nothing to be done for 'share/template/CMakeFiles/template.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' 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'/build/reproducible-path/gromacs-2025.1/build/basic' @@ -385361,452 +385667,452 @@ -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/README.tutor -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/README_FreeEnergyModifications.txt -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ff_dum.itp --- Up-to-date: 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+-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/specbond.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/flexwat-ferguson.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/atommass.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ffG53a6.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/surface.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/elements.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ss.map +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomtypes.atp +-- Up-to-date: 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/build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol216.gro +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/table6-10.xvg +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ffoplsaa-n.tst +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/nsfactor.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/tip5p.gro +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ps.m2p -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ffG43a1.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/edissoc.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ffG53a5.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ps.m2p +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ffG43a2.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ffG53a6.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnanonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/cmap.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnabonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/tips3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/edissoc.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/xlateat.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomname2type.n2t +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/1propanol.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5pe.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ethanol.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/methanol.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/electroneg.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/residues.xml -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ffG45a3.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/random.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/co-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spc.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/watermodels.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/atomtypes.atp --- Up-to-date: 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--- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ethanol.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/1propanol.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5pe.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/defselection.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/atommass.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ss.map --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomname2type.n2t --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip4p.itp --- Up-to-date: 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/build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/dppc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.n.tdb --- Up-to-date: 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/build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/vdwradii.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol216.gro --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/table6-8.xvg --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/spc216.gro --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/bonds.dlg +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ffoplsaa-n.tst --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/scatteringfactors.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/residues.dtd --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/export.dlg --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/xlateat.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/residues.xml --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/table6-11.xvg --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/tip5p.gro --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/flexspc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/sw.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/spc216.gro -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/tip4p.gro --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/dgsolv.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/cb-shift.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ha-shift.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/nsfactor.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/table6-10.xvg --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/sfactor.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/residuetypes.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ffG43a1.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/surface.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/README +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/table6-8.xvg -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnanonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/tips3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnabonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/cmap.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ffoplsaa.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/phbres.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/refi_aa.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ca-shift.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/flexwat-ferguson.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/random.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/table6-9.xvg --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/refi_aa.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/export.dlg +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/atom_nom.tbl +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/table6-12.xvg +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/README +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.rtp +-- Up-to-date: 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/build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/sw.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/bin/GMXRC -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/bin/GMXRC.bash -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/bin/GMXRC.zsh @@ -385814,100 +386120,100 @@ -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/bin/demux.pl -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/bin/xplor2gmx.pl -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/mdtypes --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/mdtypes/inputrec.h --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/mdtypes/md_enums.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/utility --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/utility/fileptr.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/utility/flags.h --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/utility/enumerationhelpers.h --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/utility/smalloc.h --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/utility/classhelpers.h --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/utility/pleasecite.h --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/utility/unique_cptr.h --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/utility/gmxassert.h --- Installing: 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/build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/utility/listoflists.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/utility/gmxassert.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/utility/fileptr.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/utility/enumerationhelpers.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/utility/exceptions.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/utility/classhelpers.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/utility/current_function.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/utility/baseversion.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/utility/smalloc.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/utility/futil.h --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/trajectory --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/trajectory/trajectoryframe.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/utility/range.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/utility/stringutil.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/utility/arrayref.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/utility/listoflists.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/utility/unique_cptr.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/topology --- Installing: 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/build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/analysisdata/modules/displacement.h --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/analysisdata/arraydata.h --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/analysisdata/dataframe.h --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/analysisdata/datamodule.h --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/analysisdata/abstractdata.h --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/analysisdata/analysisdata.h --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/math --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/math/vectypes.h --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/math/do_fit.h --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/math/utilities.h --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/math/vec.h --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/math/functions.h --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/math/units.h --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/pbcutil --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/pbcutil/pbc.h --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/trajectoryanalysis --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/trajectoryanalysis/cmdlinerunner.h --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/trajectoryanalysis/analysissettings.h --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/trajectoryanalysis/analysismodule.h --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/trajectoryanalysis/topologyinformation.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/topology/block.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/topology/symtab.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/selection --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/selection/selectioncollection.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/selection/selectionoptionbehavior.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/selection/selectionoptionmanager.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/selection/selection.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/selection/indexutil.h --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/selection/nbsearch.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/selection/selectionoption.h --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/selection/selection.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/selection/selectionenums.h --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/selection/selectionoptionmanager.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/selection/position.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/selection/nbsearch.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/selection/selectioncollection.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/math +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/math/units.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/math/functions.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/math/do_fit.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/math/vectypes.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/math/utilities.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/math/vec.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/restraint +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/restraint/restraintpotential.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/mdtypes +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/mdtypes/md_enums.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/mdtypes/inputrec.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/fileio --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/fileio/oenv.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/fileio/filetypes.h --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/fileio/trxio.h --- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/fileio/confio.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/fileio/oenv.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/fileio/tpxio.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/fileio/pdbio.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/fileio/confio.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/fileio/trxio.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/pbcutil +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/pbcutil/pbc.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/trajectoryanalysis +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/trajectoryanalysis/analysissettings.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/trajectoryanalysis/analysismodule.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/trajectoryanalysis/topologyinformation.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/trajectoryanalysis/cmdlinerunner.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/analysisdata +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/analysisdata/datamodule.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/analysisdata/arraydata.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/analysisdata/modules +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/analysisdata/modules/lifetime.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/analysisdata/modules/average.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/analysisdata/modules/displacement.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/analysisdata/modules/plot.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/analysisdata/modules/histogram.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/analysisdata/analysisdata.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/analysisdata/abstractdata.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/analysisdata/dataframe.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/options +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/options/options.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/options/optionflags.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/options/ioptionsbehavior.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/options/timeunitmanager.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/options/basicoptions.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/options/ioptionscontainer.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/options/filenameoption.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/options/ivaluestore.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/options/optionfiletype.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/options/ioptionscontainerwithsections.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/options/abstractoption.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/options/filenameoptionmanager.h +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/trajectory +-- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/trajectory/trajectoryframe.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/version.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/libgromacs_export.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/lib/x86_64-linux-gnu/libgmxapi.so.0.4.0 @@ -385918,55 +386224,55 @@ -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config-version.cmake -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config.cmake -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/session.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/mpi +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/mpi/gmxapi_mpi.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/exceptions.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/context.h --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/gromacsfwd.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/gmxapicompat.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/md.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/gmxapi.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/system.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/compat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/compat/tpr.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/compat/mdparams.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/session -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/session/resources.h --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/mpi --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/mpi/gmxapi_mpi.h --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/gmxapicompat.h --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/gmxapi.h --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/session.h --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/status.h --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/exceptions.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/md --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/md/mdmodule.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/md/mdsignals.h --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/system.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/md/mdmodule.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/status.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/gromacsfwd.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/version.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/mpi/resourceassignment.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so.0.1.0 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so.0 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/particlesequencer.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/vector.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/box.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/nbnxmsetuphelpers.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/tpr.h --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/basicdefinitions.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/exception.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/gmxcalculatorcpu.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/topology.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/util -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/util/util.hpp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/util/traits.hpp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/util/setup.h --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/interactions.h --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/particletype.h --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/topology.h --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/gmxcalculatorcpu.h --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/integrator.h --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/vector.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/listed_forces --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/listed_forces/calculator.h --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/listed_forces/definitions.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/listed_forces/bondtypes.h --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/nbnxmsetuphelpers.h --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/simulationstate.h --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/nblib.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/listed_forces/definitions.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/listed_forces/calculator.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/basicdefinitions.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/integrator.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/kerneloptions.h --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/particlesequencer.h --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/exception.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/particletype.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/nblib.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/simulationstate.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/molecules.h --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/box.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/interactions.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/external/boost/stl_interfaces/fwd.hpp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/external/boost/stl_interfaces/iterator_interface.hpp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/mdrun/simulationinputhandle.h @@ -385984,110 +386290,110 @@ -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/bin/gmx-completion.bash -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/bin/gmx-completion-gmx.bash -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-spol.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-chi.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-hydorder.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-saltbr.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-analyze.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-lie.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-spatial.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-dos.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-convert-trj.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-vanhove.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-dump.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-bundle.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-gangle.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-make_ndx.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-tcaf.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-current.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-rotmat.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-rmsf.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-nmr.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-disre.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-dipoles.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-polystat.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-editconf.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-nonbonded-benchmark.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-extract-cluster.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-help.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-grompp.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-check.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-nmens.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-solvate.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-clustsize.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-densorder.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-filter.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-saxs-legacy.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-rmsdist.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-angle.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-dyecoupl.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-densmap.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-wham.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-h2order.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-wheel.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-select.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-traj.1 +-- Up-to-date: 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Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-helixorient.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-eneconv.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-editconf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-angle.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-sasa.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-rdf.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-helix.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-anaeig.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-genrestr.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-mdrun.1 --- 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Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-extract-cluster.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-nonbonded-benchmark.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-solvate.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-mdrun.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-spatial.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-rdf.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-xpm2ps.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-covar.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-sham.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-mdmat.1 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Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-velacc.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-energy.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-distance.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-sorient.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-dielectric.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-order.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-msd.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-eneconv.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-nmens.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-dssp.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-clustsize.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-sham.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-potential.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-convert-tpr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-rotmat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-trjorder.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-lie.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-analyze.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-densorder.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-awh.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-freevolume.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-hbond-legacy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-saltbr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-chi.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-spol.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-nmeig.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-densmap.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-rama.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-genrestr.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-pme_error.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-nmtraj.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-enemat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-wham.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-hbond.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-genion.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-scattering.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-disre.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-sorient.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-saxs-legacy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-anaeig.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-rmsf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-report-methods.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-convert-trj.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-dyecoupl.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-density.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-principal.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-tune_pme.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-trjcat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-mindist.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-helix.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-select.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-dos.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-covar.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-vanhove.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-insert-molecules.1 make[1]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic' -/usr/bin/make -j42 -C build/basic-dp install DESTDIR=/build/reproducible-path/gromacs-2025.1/debian/tmp +/usr/bin/make -j20 -C build/basic-dp install DESTDIR=/build/reproducible-path/gromacs-2025.1/debian/tmp make[1]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.1 -B/build/reproducible-path/gromacs-2025.1/build/basic-dp --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.1/build/basic-dp/CMakeFiles /build/reproducible-path/gromacs-2025.1/build/basic-dp//CMakeFiles/progress.marks @@ -386098,74 +386404,74 @@ /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/selection /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/programs /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.1-Debian_2025.1_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.1 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.1/build/basic-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.1/build/basic-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.1-1 -P /build/reproducible-path/gromacs-2025.1/cmake/gmxGenerateVersionInfoWithoutGit.cmake make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -make[3]: Nothing to be done for 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src/gromacs/CMakeFiles/tng_io_obj.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +make[3]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build +make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -make[3]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' @@ -386179,30 +386485,36 @@ make[3]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 0%] Built target lmfit_objlib +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build [ 0%] Built target scanner make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +[ 0%] Built target internal_rpc_xdr +[ 0%] Built target lmfit_objlib [ 2%] Built target tng_io_obj -[ 2%] Built target internal_rpc_xdr -[ 2%] Built target energyanalysis [ 2%] Built target linearalgebra -[ 2%] Built target mdrun_objlib +[ 2%] Built target energyanalysis /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend +[ 2%] Built target mdrun_objlib [ 6%] Built target thread_mpi -[ 6%] Built target options make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pulling /build/reproducible-path/gromacs-2025.1/build/basic-dp/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -[ 6%] Built target release-version-info +[ 6%] Built target options make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +[ 6%] Built target release-version-info +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [ 10%] Built target colvars_objlib make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +[ 10%] Built target gmx_objlib [ 12%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend @@ -386216,17 +386528,11 @@ make[3]: Nothing to be done for 'src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 12%] Built target taskassignment -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -[ 12%] Built target gmx_objlib +[ 12%] Built target taskassignment [ 14%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' @@ -386247,9 +386553,9 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' cd /build/reproducible-path/gromacs-2025.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.1 /build/reproducible-path/gromacs-2025.1/api/nblib /build/reproducible-path/gromacs-2025.1/build/basic-dp /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib /build/reproducible-path/gromacs-2025.1/build/basic-dp/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' @@ -386267,21 +386573,21 @@ make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. +make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' +[100%] Built target argon-forces-integration +[100%] Built target methane-water-integration make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build +/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' -make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. +make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' [100%] Built target gmx -[100%] Built target methane-water-integration -[100%] Built target argon-forces-integration make[2]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.1/build/basic-dp/CMakeFiles 0 /usr/bin/make -f CMakeFiles/Makefile2 preinstall @@ -386294,452 +386600,452 @@ -- Up-to-date: 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/build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ffG45a3.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/random.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/co-shift.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/table6-12.xvg --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/vdw-msms.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/residues.dtd -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/specbond.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomname2type.n2t --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/methanol.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ethanol.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/1propanol.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5pe.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/defselection.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/flexwat-ferguson.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/atommass.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ffG53a6.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/surface.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/elements.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ss.map -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomname2type.n2t --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spc.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomname2type.n2t +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/watermodels.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ions.itp +-- Up-to-date: 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/build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/table6-8.xvg --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/spc216.gro --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/bonds.dlg --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ffoplsaa-n.tst --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/scatteringfactors.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/residues.dtd --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/export.dlg --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/xlateat.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/residues.xml --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/table6-11.xvg --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/tip5p.gro --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/flexspc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/sw.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/tip4p.gro -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/dgsolv.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/cb-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/flexspce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/scatteringfactors.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/phbres.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/table6-11.xvg -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ha-shift.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/residuetypes.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ca-shift.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/nsfactor.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol216.gro +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/table6-10.xvg --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/sfactor.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/residuetypes.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ffoplsaa-n.tst +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/nsfactor.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/tip5p.gro +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ps.m2p +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber94.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ffG43a1.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/surface.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/README --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ffG43a2.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/edissoc.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/xlateat.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomname2type.n2t +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/1propanol.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5pe.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ethanol.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/methanol.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/electroneg.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/residues.xml +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber96.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/spc216.gro +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/table6-8.xvg +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnanonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/tips3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnabonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/cmap.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ffoplsaa.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/phbres.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/refi_aa.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ca-shift.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/flexwat-ferguson.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/random.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/table6-9.xvg --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/refi_aa.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/export.dlg +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/atom_nom.tbl +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/table6-12.xvg +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/README +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/amber03.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/flexspc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/ffG53a5.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/sfactor.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/defselection.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/co-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/vdwradii.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/gromacs/top/sw.itp -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/bin/GMXRC -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/bin/GMXRC.bash -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/bin/GMXRC.zsh @@ -386754,55 +387060,55 @@ -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config-version.cmake -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config.cmake -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/session.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/mpi +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/mpi/gmxapi_mpi.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/exceptions.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/context.h --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/gromacsfwd.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/gmxapicompat.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/md.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/gmxapi.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/system.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/compat -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/compat/tpr.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/compat/mdparams.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/session -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/session/resources.h --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/mpi --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/mpi/gmxapi_mpi.h --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/gmxapicompat.h --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/gmxapi.h --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/session.h --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/status.h --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/exceptions.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/md --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/md/mdmodule.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/md/mdsignals.h --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/system.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/md/mdmodule.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/status.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/gromacsfwd.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/version.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gmxapi/mpi/resourceassignment.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so.0.1.0 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so.0 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/particlesequencer.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/vector.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/box.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/nbnxmsetuphelpers.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/tpr.h --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/basicdefinitions.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/exception.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/gmxcalculatorcpu.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/topology.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/util -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/util/util.hpp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/util/traits.hpp -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/util/setup.h --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/interactions.h --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/particletype.h --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/topology.h --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/gmxcalculatorcpu.h --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/integrator.h --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/vector.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/listed_forces --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/listed_forces/calculator.h --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/listed_forces/definitions.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/listed_forces/bondtypes.h --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/nbnxmsetuphelpers.h --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/simulationstate.h --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/nblib.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/listed_forces/definitions.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/listed_forces/calculator.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/basicdefinitions.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/integrator.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/kerneloptions.h --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/particlesequencer.h --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/exception.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/particletype.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/nblib.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/simulationstate.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/molecules.h --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/box.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/nblib/interactions.h -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/include/gromacs/mdrun/simulationinputhandle.h -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/lib/x86_64-linux-gnu/libgromacs_d.so.10.0.0 -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/lib/x86_64-linux-gnu/libgromacs_d.so.10 @@ -386818,108 +387124,108 @@ -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/bin/gmx-completion.bash -- Installing: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/bin/gmx-completion-gmx_d.bash -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-spol.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-chi.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-hydorder.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-saltbr.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-analyze.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-lie.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-spatial.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-dos.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-convert-trj.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-vanhove.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-dump.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-bundle.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-gangle.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-make_ndx.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-tcaf.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-current.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-rotmat.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-rmsf.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-nmr.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-disre.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-dipoles.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-polystat.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-editconf.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-nonbonded-benchmark.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-extract-cluster.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-help.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-grompp.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-check.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-nmens.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-solvate.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-clustsize.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-densorder.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-filter.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-saxs-legacy.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-rmsdist.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-angle.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-dyecoupl.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-densmap.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-wham.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-h2order.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-wheel.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-select.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-traj.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-x2top.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-mdmat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-energy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-gyrate-legacy.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-mk_angndx.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-convert-tpr.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-rama.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-confrms.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-density.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-nmtraj.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-helixorient.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-eneconv.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-editconf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-angle.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-sasa.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-rdf.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-helix.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-anaeig.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-genrestr.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-mdrun.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-rotacf.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-mindist.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-freevolume.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-pairdist.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-dipoles.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-check.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-wheel.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-rms.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-distance.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-bar.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-filter.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-genconf.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-bundle.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-hbond.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-rmsdist.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-cluster.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-msd.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-helixorient.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-rotacf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-polystat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-extract-cluster.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-nonbonded-benchmark.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-solvate.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-mdrun.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-spatial.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-rdf.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-xpm2ps.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-covar.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-sham.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-mdmat.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-insert-molecules.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-gyrate-legacy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-confrms.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-trjconv.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-trjorder.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-gangle.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-rms.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-dssp.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-genion.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-x2top.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-nmeig.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-awh.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-hbond-legacy.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-bar.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-dump.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-tune_pme.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-make_ndx.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-pdb2gmx.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-dielectric.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-trajectory.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-nmr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-velacc.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-current.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-sigeps.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-gyrate.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-hydorder.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-sans-legacy.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-sigeps.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-cluster.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-report-methods.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-help.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-trjcat.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-make_edi.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-principal.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-potential.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-trajectory.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-traj.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-enemat.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-pdb2gmx.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-velacc.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-energy.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-distance.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-sorient.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-dielectric.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-order.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-msd.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-eneconv.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-nmens.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-dssp.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-clustsize.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-sham.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-potential.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-convert-tpr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-rotmat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-trjorder.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-lie.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-analyze.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-densorder.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-awh.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-freevolume.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-hbond-legacy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-saltbr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-chi.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-spol.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-nmeig.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-densmap.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-rama.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-genrestr.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-pme_error.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-nmtraj.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-enemat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-wham.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-hbond.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-genion.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-scattering.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-disre.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-sorient.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-saxs-legacy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-anaeig.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-rmsf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-report-methods.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-convert-trj.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-dyecoupl.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-density.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-principal.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-tune_pme.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-trjcat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-mindist.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-helix.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-select.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-dos.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-covar.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-vanhove.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/share/man/man1/gmx-insert-molecules.1 make[1]: Leaving directory '/build/reproducible-path/gromacs-2025.1/build/basic-dp' chrpath -d /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/bin/gmx_mpi /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/bin/gmx_mpi_d chrpath -d /build/reproducible-path/gromacs-2025.1/debian/tmp/usr/lib/*/libgromacs_mpi*.so.* @@ -386947,7 +387253,7 @@ Now scanning "/build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc", found 24749 files. Now have 24749 files in total. Removed 0 files due to nonunique device and inode. -Total size is 413948829 bytes or 395 MiB +Total size is 413944318 bytes or 395 MiB Removed 8194 files due to unique sizes from list. 16555 files left. Now eliminating candidates based on first bytes: removed 3528 files from list. 13027 files left. Now eliminating candidates based on last bytes: removed 1806 files from list. 11221 files left. @@ -386958,8814 +387264,8814 @@ Now making symbolic links. creating Making 4404 links. symlinks -r -s -c /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/ -absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/_sources/release-notes/2025/major/api.rst.txt -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/_sources/release-notes/2024/major/api.rst.txt -changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/_sources/release-notes/2025/major/api.rst.txt -> ../../2024/major/api.rst.txt -absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dot_inline_dotgraph_4.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dot_inline_dotgraph_6.svg -changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dot_inline_dotgraph_4.svg -> ../html-full/dot_inline_dotgraph_6.svg -absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structt__idef-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structt__idef-members.xhtml -changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structt__idef-members.xhtml -> ../html-full/structt__idef-members.xhtml -absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_8_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_8_dark.png -changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_8_dark.png -> ../html-full/form_8_dark.png -absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_71.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_250.svg -changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_71.svg -> ../html-full/inherit_graph_250.svg -absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_106.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_249.svg -changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_106.svg -> ../html-lib/inherit_graph_249.svg -absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1GridDimensions__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1GridDimensions__coll__graph.svg -changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1GridDimensions__coll__graph.svg -> ../html-full/structgmx_1_1GridDimensions__coll__graph.svg -absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/optionflags_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/optionflags_8h__incl.svg -changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/optionflags_8h__incl.svg -> ../html-full/optionflags_8h__incl.svg -absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_157.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_661.svg -changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_157.svg -> ../html-full/inherit_graph_661.svg -absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_137.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_595.svg -changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_137.svg -> ../html-full/inherit_graph_595.svg -absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/namespacemembers_func_h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/namespacemembers_func_h.xhtml -changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/namespacemembers_func_h.xhtml -> ../html-lib/namespacemembers_func_h.xhtml -absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/folderclosed.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/folderclosed.svg -changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/folderclosed.svg -> ../html-full/folderclosed.svg -absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000165_000081.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000166_000082.xhtml -changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000165_000081.xhtml -> ../html-full/dir_000166_000082.xhtml -absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_170.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_707.svg -changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_170.svg -> ../html-full/inherit_graph_707.svg -absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1PairSearch-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1PairSearch-members.xhtml -changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1PairSearch-members.xhtml -> ../html-full/classgmx_1_1PairSearch-members.xhtml -absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000080_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000081_000002.xhtml -changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000080_000002.xhtml -> ../html-lib/dir_000081_000002.xhtml -absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_247.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1123.svg -changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_247.svg -> ../html-full/inherit_graph_1123.svg -absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/fft_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/fft_8h__incl.svg -changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/fft_8h__incl.svg -> ../html-full/fft_8h__incl.svg -absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SimulationAlgorithmSetupError__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SimulationAlgorithmSetupError__coll__graph.svg -changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SimulationAlgorithmSetupError__coll__graph.svg -> ../html-full/classgmx_1_1SimulationAlgorithmSetupError__coll__graph.svg -absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1TextLineWrapper-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TextLineWrapper-members.xhtml -changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1TextLineWrapper-members.xhtml -> ../html-full/classgmx_1_1TextLineWrapper-members.xhtml -absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1test_1_1TestSystem__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1test_1_1TestSystem__coll__graph.svg -changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1test_1_1TestSystem__coll__graph.svg -> ../html-full/structgmx_1_1test_1_1TestSystem__coll__graph.svg -absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataAverageModule__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataAverageModule__coll__graph.svg -changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataAverageModule__coll__graph.svg -> ../html-full/classgmx_1_1AnalysisDataAverageModule__coll__graph.svg -absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1StringOption__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1StringOption__coll__graph.svg -changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1StringOption__inherit__graph.svg -> ../html-full/classgmx_1_1StringOption__coll__graph.svg -absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_4.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_25.svg -changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_4.svg -> ../html-full/inherit_graph_25.svg -absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1DataFileInfo-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1DataFileInfo-members.xhtml -changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1DataFileInfo-members.xhtml -> ../html-full/structgmx_1_1DataFileInfo-members.xhtml -absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetTimeStep.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SetTimeStep.xhtml -changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetTimeStep.xhtml -> ../html-lib/classgmx_1_1SetTimeStep.xhtml -absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1BenchmarkSystem.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1BenchmarkSystem.xhtml -changed: 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/build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/functions_1a.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/all_1c.js -changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/functions_1a.js -> ../../html-lib/search/all_1c.js -absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_7.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_9.js -changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_7.js -> ../../html-lib/search/defines_9.js -absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/typedefs_13.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/typedefs_13.js -changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/typedefs_13.js -> ../../html-lib/search/typedefs_13.js -absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_9.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enumvalues_9.js -changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_9.js -> ../../html-lib/search/enumvalues_9.js -absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_4.js -> 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-changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_0.js -> ../../html-full/search/defines_0.js -absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/search.css -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/search.css -changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/search.css -> ../../html-full/search/search.css -absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/functions_1b.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/all_1d.js -changed: 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/build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_54.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_141.svg +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_54.svg -> ../html-full/inherit_graph_141.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_29f1a674ba1859f41704372482980b85_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_29f1a674ba1859f41704372482980b85_dep.svg +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_29f1a674ba1859f41704372482980b85_dep.svg -> ../html-full/dir_29f1a674ba1859f41704372482980b85_dep.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structSettleWaterTopology.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structSettleWaterTopology.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structSettleWaterTopology.xhtml -> ../html-full/structSettleWaterTopology.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_7.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_33.svg +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_7.svg -> ../html-full/inherit_graph_33.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/polynomials_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/polynomials_8h__incl.svg +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/polynomials_8h__incl.svg -> ../html-full/polynomials_8h__incl.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataFrameRef-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataFrameRef-members.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataFrameRef-members.xhtml -> ../html-full/classgmx_1_1AnalysisDataFrameRef-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_401.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_675.svg +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_401.svg -> ../html-full/inherit_graph_675.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimulationAlgorithmSetupError-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SimulationAlgorithmSetupError-members.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimulationAlgorithmSetupError-members.xhtml -> ../html-full/classgmx_1_1SimulationAlgorithmSetupError-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000082_000169.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000082_000169.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000082_000169.xhtml -> ../html-full/dir_000082_000169.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_3.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_4.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_3.js -> ../../html-full/search/related_4.js +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag_sel.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag_sel.svg +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag_sel.svg -> ../../html-full/search/mag_sel.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_6.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_6.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_6.js -> ../../html-full/search/groups_6.js +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_10.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_10.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_10.js -> ../../html-full/search/groups_10.js +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_0.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_0.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_0.js -> ../../html-full/search/pages_0.js +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_8.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_8.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_8.js -> ../../html-full/search/groups_8.js +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_3.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_3.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_3.js -> ../../html-full/search/groups_3.js +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_a.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_a.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_a.js -> ../../html-full/search/enums_a.js +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag.svg +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag.svg -> ../../html-full/search/mag.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_0.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_0.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_0.js -> ../../html-full/search/groups_0.js +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/typedefs_11.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/typedefs_11.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/typedefs_11.js -> ../../html-full/search/typedefs_11.js +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_14.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_14.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_14.js -> ../../html-full/search/enums_14.js +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_9.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_9.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_9.js -> ../../html-full/search/pages_9.js +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_19.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/functions_19.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_19.js -> ../../html-full/search/functions_19.js +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_0.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/defines_0.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_0.js -> ../../html-full/search/defines_0.js +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_d.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_f.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_d.js -> ../../html-full/search/related_f.js +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_c.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_c.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_c.js -> ../../html-full/search/groups_c.js +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_b.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/defines_e.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_b.js -> ../../html-full/search/defines_e.js +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_6.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_6.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_6.js -> ../../html-full/search/pages_6.js +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_f.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_f.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_f.js -> ../../html-full/search/groups_f.js +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_5.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_5.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_5.js -> ../../html-full/search/pages_5.js +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_10.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_11.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_10.js -> ../../html-full/search/pages_11.js +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_f.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_10.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_f.js -> ../../html-full/search/pages_10.js +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/close.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/close.svg +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/close.svg -> ../../html-full/search/close.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_d.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_d.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_d.js -> ../../html-full/search/groups_d.js +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_1.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_1.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_1.js -> ../../html-full/search/groups_1.js +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_f.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_f.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_f.js -> ../../html-full/search/enums_f.js +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_6.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_8.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_6.js -> ../../html-full/search/related_8.js +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/search.css -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/search.css +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/search.css -> ../../html-full/search/search.css +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_5.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_5.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_5.js -> ../../html-full/search/groups_5.js +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enumvalues_12.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enumvalues_13.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enumvalues_12.js -> ../../html-full/search/enumvalues_13.js +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_b.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_b.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_b.js -> ../../html-full/search/groups_b.js +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag_d.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag_d.svg +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag_d.svg -> ../../html-full/search/mag_d.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_c.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_c.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_c.js -> ../../html-full/search/pages_c.js +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_4.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_4.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_4.js -> ../../html-full/search/pages_4.js +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_0.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_1.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_0.js -> ../../html-full/search/related_1.js +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_b.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_b.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_b.js -> ../../html-full/search/pages_b.js +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_d.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_e.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_d.js -> ../../html-full/search/pages_e.js +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag_seld.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag_seld.svg +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag_seld.svg -> ../../html-full/search/mag_seld.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_1a.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/all_1c.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_1a.js -> all_1c.js +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_e.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_e.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_e.js -> ../../html-full/search/groups_e.js +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_15.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_15.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_15.js -> ../../html-full/search/enums_15.js +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_2.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_2.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_2.js -> ../../html-full/search/groups_2.js +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_4.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_5.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_4.js -> ../../html-full/search/related_5.js +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_5.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_7.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_5.js -> ../../html-full/search/related_7.js +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_11.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_12.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_11.js -> ../../html-full/search/pages_12.js +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_7.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_7.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_7.js -> ../../html-full/search/groups_7.js +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_13.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_13.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_13.js -> ../../html-full/search/enums_13.js +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_a.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_a.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_a.js -> ../../html-full/search/groups_a.js +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_1b.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/all_1d.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_1b.js -> all_1d.js +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_7.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_9.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_7.js -> ../../html-full/search/related_9.js +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_9.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_9.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_9.js -> ../../html-full/search/groups_9.js +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/search.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/search.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/search.js -> ../../html-full/search/search.js +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_a.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_c.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_a.js -> ../../html-full/search/related_c.js +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_7.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_7.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_7.js -> ../../html-full/search/pages_7.js +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_11.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_11.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_11.js -> ../../html-full/search/groups_11.js +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_1.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_1.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_1.js -> 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/build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_8.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/defines_a.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_8.js -> ../../html-full/search/defines_a.js +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1KeyValueTreeObjectArrayBuilder-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1KeyValueTreeObjectArrayBuilder-members.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1KeyValueTreeObjectArrayBuilder-members.xhtml -> 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/build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1PackedJClusterList-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1PackedJClusterList-members.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1PackedJClusterList-members.xhtml -> ../html-full/classgmx_1_1PackedJClusterList-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimulationAlgorithmSetupError__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SimulationAlgorithmSetupError__coll__graph.svg +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimulationAlgorithmSetupError__coll__graph.svg -> ../html-full/classgmx_1_1SimulationAlgorithmSetupError__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/invertmatrix_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/invertmatrix_8h__incl.svg +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/invertmatrix_8h__incl.svg -> ../html-full/invertmatrix_8h__incl.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/group__module__energyanalysis.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/group__module__energyanalysis.svg +changed: 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-> ../html-full/classgmx_1_1AnalysisDataPlotSettings-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_47.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_108.svg +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_47.svg -> ../html-full/inherit_graph_108.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_187.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_347.svg +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_187.svg -> ../html-full/inherit_graph_347.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1UpdateGroups-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1UpdateGroups-members.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1UpdateGroups-members.xhtml -> ../html-full/classgmx_1_1UpdateGroups-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1AnyOutputSupportedFiles__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1AnyOutputSupportedFiles__coll__graph.svg +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1AnyOutputSupportedFiles__coll__graph.svg -> ../html-full/classgmx_1_1test_1_1AnyOutputSupportedFiles__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_191.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_351.svg +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_191.svg -> ../html-full/inherit_graph_351.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000090_000063.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000090_000063.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000090_000063.xhtml -> ../html-full/dir_000090_000063.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionStorageTemplate__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OptionStorageTemplate__coll__graph.svg +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionStorageTemplate__coll__graph.svg -> ../html-full/classgmx_1_1OptionStorageTemplate__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1InconsistentInputError-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1InconsistentInputError-members.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1InconsistentInputError-members.xhtml -> ../html-full/classgmx_1_1InconsistentInputError-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/page_modulegraph.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/page_modulegraph.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/page_modulegraph.xhtml -> ../html-full/page_modulegraph.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1GpuTaskAssignmentsBuilder-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1GpuTaskAssignmentsBuilder-members.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1GpuTaskAssignmentsBuilder-members.xhtml -> ../html-full/classgmx_1_1GpuTaskAssignmentsBuilder-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/abstractsection_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/abstractsection_8h__incl.svg +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/abstractsection_8h__incl.svg -> ../html-full/abstractsection_8h__incl.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000065_000040.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000065_000040.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000065_000040.xhtml -> ../html-full/dir_000065_000040.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IOptionsContainerWithSections__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IOptionsContainerWithSections__coll__graph.svg +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IOptionsContainerWithSections__coll__graph.svg -> ../html-full/classgmx_1_1IOptionsContainerWithSections__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SelectionOption-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SelectionOption-members.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SelectionOption-members.xhtml -> ../html-full/classgmx_1_1SelectionOption-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/reversetopology_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/reversetopology_8h__incl.svg +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/reversetopology_8h__incl.svg -> ../html-full/reversetopology_8h__incl.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TimeUnitManager-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TimeUnitManager-members.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TimeUnitManager-members.xhtml -> ../html-full/classgmx_1_1TimeUnitManager-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_90.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_217.svg +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_90.svg -> ../html-full/inherit_graph_217.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IRestraintPotential-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IRestraintPotential-members.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IRestraintPotential-members.xhtml -> ../html-full/classgmx_1_1IRestraintPotential-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ThreeFry2x64General-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ThreeFry2x64General-members.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ThreeFry2x64General-members.xhtml -> ../html-full/classgmx_1_1ThreeFry2x64General-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_09272e6ff19dc4e5390c3d279a55f783_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_09272e6ff19dc4e5390c3d279a55f783_dep.svg +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_09272e6ff19dc4e5390c3d279a55f783_dep.svg -> ../html-full/dir_09272e6ff19dc4e5390c3d279a55f783_dep.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/outputadaptercontainer_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/outputadaptercontainer_8h__incl.svg +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/outputadaptercontainer_8h__incl.svg -> ../html-full/outputadaptercontainer_8h__incl.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000091_000071.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000091_000071.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000091_000071.xhtml -> ../html-full/dir_000091_000071.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1FileNameOption__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FileNameOption__coll__graph.svg +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1FileNameOption__coll__graph.svg -> ../html-full/classgmx_1_1FileNameOption__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structMoleculeInformation.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structMoleculeInformation.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structMoleculeInformation.xhtml -> ../html-full/structMoleculeInformation.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/pointers_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/pointers_8h__incl.svg +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/pointers_8h__incl.svg -> ../html-full/pointers_8h__incl.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1extents.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1extents.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1extents.xhtml -> ../html-full/classgmx_1_1extents.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/namespacemembers_j.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/namespacemembers_j.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/namespacemembers_j.xhtml -> ../html-full/namespacemembers_j.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/computemultibodycutoffs_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/computemultibodycutoffs_8h__incl.svg +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/computemultibodycutoffs_8h__incl.svg -> ../html-full/computemultibodycutoffs_8h__incl.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1NotImplementedError-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1NotImplementedError-members.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1NotImplementedError-members.xhtml -> ../html-full/classgmx_1_1NotImplementedError-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_21_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_21_dark.png +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_21_dark.png -> ../html-full/form_21_dark.png +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structt__ilist.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structt__ilist.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structt__ilist.xhtml -> ../html-full/structt__ilist.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_479.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_867.svg +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_479.svg -> ../html-full/inherit_graph_867.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classIListRange.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classIListRange.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classIListRange.xhtml -> ../html-full/classIListRange.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_377.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_639.svg +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_377.svg -> ../html-full/inherit_graph_639.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1StopConditionTime-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1StopConditionTime-members.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1StopConditionTime-members.xhtml -> ../html-full/classgmx_1_1StopConditionTime-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1HardwareTopology-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1HardwareTopology-members.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1HardwareTopology-members.xhtml -> ../html-full/classgmx_1_1HardwareTopology-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TorchModel__coll__graph.svg -> 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-> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1SetForceUnSupportedFiles-members.xhtml changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1SetForceUnSupportedFiles-members.xhtml -> ../html-full/classgmx_1_1test_1_1SetForceUnSupportedFiles-members.xhtml -absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000061_000068.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000061_000068.xhtml -changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000061_000068.xhtml -> ../html-full/dir_000061_000068.xhtml -absolute: 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/build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_222.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_394.svg -changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_222.svg -> ../html-full/inherit_graph_394.svg -absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classStringTableBuilder-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classStringTableBuilder-members.xhtml -changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classStringTableBuilder-members.xhtml -> ../html-full/classStringTableBuilder-members.xhtml -absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_51.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_138.svg -changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_51.svg -> ../html-full/inherit_graph_138.svg -absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000018_000100.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000018_000100.xhtml -changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000018_000100.xhtml -> ../html-full/dir_000018_000100.xhtml -absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_372.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_634.svg -changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_372.svg -> ../html-full/inherit_graph_634.svg -absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/mdmodulesnotifier_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/mdmodulesnotifier_8h__incl.svg -changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/mdmodulesnotifier_8h__incl.svg -> ../html-full/mdmodulesnotifier_8h__incl.svg -absolute: 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/build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1PairsearchWork-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1PairsearchWork-members.xhtml -changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1PairsearchWork-members.xhtml -> ../html-full/structgmx_1_1PairsearchWork-members.xhtml -absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_70.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_165.svg -changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_70.svg -> ../html-full/inherit_graph_165.svg -absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1SetForceUnSupportedFiles__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1SetForceUnSupportedFiles__inherit__graph.svg -changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1SetForceUnSupportedFiles__inherit__graph.svg -> ../html-full/classgmx_1_1test_1_1SetForceUnSupportedFiles__inherit__graph.svg -absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000037_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000037_000002.xhtml -changed: 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/build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TextWriter-members.xhtml -> ../html-full/classgmx_1_1TextWriter-members.xhtml -absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1StringOptionInfo__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1StringOptionInfo__coll__graph.svg -changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1StringOptionInfo__inherit__graph.svg -> ../html-full/classgmx_1_1StringOptionInfo__coll__graph.svg -absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ElementNotFoundError__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ElementNotFoundError__coll__graph.svg -changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ElementNotFoundError__coll__graph.svg -> ../html-full/classgmx_1_1ElementNotFoundError__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TextInputFile__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TextInputFile__coll__graph.svg +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TextInputFile__inherit__graph.svg -> ../html-full/classgmx_1_1TextInputFile__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1OutputRequirements-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1OutputRequirements-members.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1OutputRequirements-members.xhtml -> ../html-full/structgmx_1_1OutputRequirements-members.xhtml absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/exponentialmovingaverage_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/exponentialmovingaverage_8h__incl.svg changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/exponentialmovingaverage_8h__incl.svg -> ../html-full/exponentialmovingaverage_8h__incl.svg -absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classAtomIterator.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classAtomIterator.xhtml -changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classAtomIterator.xhtml -> ../html-full/classAtomIterator.xhtml -absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/page_onlinehelp.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/page_onlinehelp.xhtml -changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/page_onlinehelp.xhtml -> ../html-full/page_onlinehelp.xhtml -absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/position_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/position_8h__incl.svg -changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/position_8h__incl.svg -> ../html-full/position_8h__incl.svg -absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_280.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_501.svg -changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_280.svg -> ../html-full/inherit_graph_501.svg -absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1test_1_1detail_1_1FormatterVariant-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1test_1_1detail_1_1FormatterVariant-members.xhtml -changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1test_1_1detail_1_1FormatterVariant-members.xhtml -> ../html-full/structgmx_1_1test_1_1detail_1_1FormatterVariant-members.xhtml -absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/gpu__utils__hip_8cpp.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/gpu__utils__hip_8cpp.xhtml -changed: 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/build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1UniformRealDistribution_1_1param__type.xhtml -changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1UniformRealDistribution_1_1param__type.xhtml -> ../html-full/classgmx_1_1UniformRealDistribution_1_1param__type.xhtml -absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ParallelConsistencyError__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ParallelConsistencyError__coll__graph.svg -changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ParallelConsistencyError__inherit__graph.svg -> ../html-full/classgmx_1_1ParallelConsistencyError__coll__graph.svg -absolute: 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/build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_6_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_6_dark.png +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_6_dark.png -> ../html-full/form_6_dark.png +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1TestFileManager-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1TestFileManager-members.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1TestFileManager-members.xhtml -> ../html-full/classgmx_1_1test_1_1TestFileManager-members.xhtml +absolute: 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/build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1EnergyNameUnit-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1EnergyNameUnit-members.xhtml -changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1EnergyNameUnit-members.xhtml -> ../html-full/structgmx_1_1EnergyNameUnit-members.xhtml -absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structNumPmeDomains-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structNumPmeDomains-members.xhtml -changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structNumPmeDomains-members.xhtml -> ../html-full/structNumPmeDomains-members.xhtml 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/build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1QuadraticSplineTable-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1QuadraticSplineTable-members.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1QuadraticSplineTable-members.xhtml -> ../html-full/classgmx_1_1QuadraticSplineTable-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_2b08982de72be8ca36e1d07056b55a13_dep.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_2b08982de72be8ca36e1d07056b55a13_dep.svg +changed: 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/build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AlignedAllocationPolicy-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AlignedAllocationPolicy-members.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AlignedAllocationPolicy-members.xhtml -> ../html-full/classgmx_1_1AlignedAllocationPolicy-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/devicebuffer__datatype_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/devicebuffer__datatype_8h__incl.svg +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/devicebuffer__datatype_8h__incl.svg -> 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/build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classIListIterator.xhtml -> ../html-full/classIListIterator.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SelectionOptionInfo__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SelectionOptionInfo__coll__graph.svg +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SelectionOptionInfo__coll__graph.svg -> ../html-full/classgmx_1_1SelectionOptionInfo__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1EnergyCalculationFrequencyErrors-members.xhtml -> 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/build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1LegacyEnumOption-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1LegacyEnumOption-members.xhtml -changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1LegacyEnumOption-members.xhtml -> ../html-full/classgmx_1_1LegacyEnumOption-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_97.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_228.svg +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_97.svg -> ../html-full/inherit_graph_228.svg +absolute: 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/build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1PmePpCommGpu-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1PmePpCommGpu-members.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1PmePpCommGpu-members.xhtml -> ../html-full/classgmx_1_1PmePpCommGpu-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000111_000156.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000111_000156.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000111_000156.xhtml -> ../html-full/dir_000111_000156.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_418.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_723.svg +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_418.svg -> ../html-full/inherit_graph_723.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IForceProvider-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IForceProvider-members.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IForceProvider-members.xhtml -> ../html-full/classgmx_1_1IForceProvider-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_229.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_424.svg +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_229.svg -> ../html-full/inherit_graph_424.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1DomainLifetimeWorkload-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1DomainLifetimeWorkload-members.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1DomainLifetimeWorkload-members.xhtml -> ../html-full/classgmx_1_1DomainLifetimeWorkload-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Simd4FBool.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Simd4FBool.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Simd4FBool.xhtml -> ../html-full/classgmx_1_1Simd4FBool.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Int64OptionInfo__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Int64OptionInfo__coll__graph.svg +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Int64OptionInfo__coll__graph.svg -> ../html-full/classgmx_1_1Int64OptionInfo__coll__graph.svg 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/build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structTpxFileHeader.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structTpxFileHeader.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structTpxFileHeader.xhtml -> ../html-full/structTpxFileHeader.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/jquery.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/jquery.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/jquery.js -> ../html-full/jquery.js +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_c18565c80c0a9a14eccbb55755bf1c7f_dep.svg 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/build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000061_000162.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000061_000162.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000061_000162.xhtml -> ../html-full/dir_000061_000162.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1HardwareTopology_1_1Core.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1HardwareTopology_1_1Core.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1HardwareTopology_1_1Core.xhtml -> ../html-full/structgmx_1_1HardwareTopology_1_1Core.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000087_000026.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000087_000026.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000087_000026.xhtml -> ../html-full/dir_000087_000026.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_547.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1025.svg +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_547.svg -> ../html-full/inherit_graph_1025.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classt__nblist.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classt__nblist.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classt__nblist.xhtml -> ../html-full/classt__nblist.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_518.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_958.svg +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_518.svg -> ../html-full/inherit_graph_958.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1RangeError__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1RangeError__coll__graph.svg +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1RangeError__inherit__graph.svg -> ../html-full/classgmx_1_1RangeError__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1AnyOutputSupportedFiles__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1AnyOutputSupportedFiles__inherit__graph.svg +changed: 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/build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_139.svg -> ../html-full/inherit_graph_293.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_93.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_223.svg +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_93.svg -> ../html-full/inherit_graph_223.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/strconvert_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/strconvert_8h__incl.svg +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/strconvert_8h__incl.svg -> ../html-full/strconvert_8h__incl.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_251.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_453.svg +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_251.svg -> ../html-full/inherit_graph_453.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_28_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_30_dark.png +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_28_dark.png -> 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/build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1GpuTaskMapping-members.xhtml -> ../html-full/structgmx_1_1GpuTaskMapping-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_722cc9c213a4257cb0b17841f3a71d25.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_722cc9c213a4257cb0b17841f3a71d25.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_722cc9c213a4257cb0b17841f3a71d25.xhtml -> ../html-full/dir_722cc9c213a4257cb0b17841f3a71d25.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1EnumClassSuitsEnumerationArray-members.xhtml -> 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/build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1ModuleSelection-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1ModuleSelection-members.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1ModuleSelection-members.xhtml -> ../html-full/classgmx_1_1test_1_1ModuleSelection-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1ExponentialMovingAverageState.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1ExponentialMovingAverageState.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1ExponentialMovingAverageState.xhtml -> ../html-full/structgmx_1_1ExponentialMovingAverageState.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/namespacemembers_k.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/namespacemembers_k.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/namespacemembers_k.xhtml -> ../html-full/namespacemembers_k.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/optionstoragetemplate_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/optionstoragetemplate_8h__incl.svg +changed: 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/build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_4.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_4.js -changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_4.js -> ../../html-full/search/groups_4.js -absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_d.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_f.js -changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_d.js -> ../../html-full/search/related_f.js -absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_15.js -> 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/build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_4.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_5.js -changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_4.js -> ../../html-full/search/related_5.js -absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_1a.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/all_1c.js -changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_1a.js -> all_1c.js -absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_3.js -> 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-changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_5.js -> ../../html-full/search/groups_5.js -absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_0.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/defines_0.js -changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_0.js -> ../../html-full/search/defines_0.js -absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_e.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_e.js -changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_e.js -> ../../html-full/search/groups_e.js -absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_3.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_3.js -changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_3.js -> ../../html-full/search/groups_3.js -absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enumvalues_12.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enumvalues_13.js -changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enumvalues_12.js -> ../../html-full/search/enumvalues_13.js -absolute: 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/build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000085_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000086_000002.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000085_000002.xhtml -> ../html-lib/dir_000086_000002.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_6.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_35.svg +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_6.svg -> ../html-full/inherit_graph_35.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ExponentialDistribution-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ExponentialDistribution-members.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ExponentialDistribution-members.xhtml -> ../html-full/classgmx_1_1ExponentialDistribution-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_54.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_178.svg +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_54.svg -> ../html-full/inherit_graph_178.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structSettleWaterTopology.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structSettleWaterTopology.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structSettleWaterTopology.xhtml -> ../html-full/structSettleWaterTopology.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_7.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_42.svg +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_7.svg -> ../html-full/inherit_graph_42.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataFrameRef-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataFrameRef-members.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataFrameRef-members.xhtml -> ../html-full/classgmx_1_1AnalysisDataFrameRef-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/pbcenums_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/pbcenums_8h.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/pbcenums_8h.xhtml -> ../html-lib/pbcenums_8h.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SimulationAlgorithmSetupError-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SimulationAlgorithmSetupError-members.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SimulationAlgorithmSetupError-members.xhtml -> ../html-full/classgmx_1_1SimulationAlgorithmSetupError-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_14.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enumvalues_14.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_14.js -> ../../html-lib/search/enumvalues_14.js +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag_sel.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag_sel.svg +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag_sel.svg -> ../../html-full/search/mag_sel.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_a.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_d.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_a.js -> ../../html-lib/search/defines_d.js +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag.svg +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag.svg -> ../../html-full/search/mag.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_9.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enumvalues_9.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_9.js -> ../../html-lib/search/enumvalues_9.js +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/typedefs_11.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/typedefs_11.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/typedefs_11.js -> ../../html-full/search/typedefs_11.js +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/pages_9.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_c.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/pages_9.js -> ../../html-full/search/pages_c.js +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_0.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/defines_0.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_0.js -> ../../html-full/search/defines_0.js +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/variables_a.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/variables_a.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/variables_a.js -> ../../html-lib/search/variables_a.js +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/functions_a.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_a.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/functions_a.js -> ../../html-lib/search/functions_a.js +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/close.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/close.svg +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/close.svg -> ../../html-full/search/close.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_f.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_f.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_f.js -> ../../html-full/search/enums_f.js +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/all_1c.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/all_1c.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/all_1c.js -> ../../html-lib/search/all_1c.js +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/search.css -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/search.css +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/search.css -> ../../html-full/search/search.css +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/typedefs_13.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/typedefs_13.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/typedefs_13.js -> ../../html-lib/search/typedefs_13.js +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_9.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_9.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_9.js -> ../../html-lib/search/enums_9.js +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_13.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enumvalues_13.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_13.js -> ../../html-lib/search/enumvalues_13.js +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_6.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_6.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_6.js -> ../../html-lib/search/defines_6.js +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag_d.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag_d.svg +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag_d.svg -> ../../html-full/search/mag_d.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/pages_4.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_5.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/pages_4.js -> ../../html-full/search/pages_5.js +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/related_0.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_1.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/related_0.js -> ../../html-lib/search/related_1.js +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag_seld.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag_seld.svg +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag_seld.svg -> ../../html-full/search/mag_seld.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/functions_1a.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/all_1c.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/functions_1a.js -> ../../html-lib/search/all_1c.js +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/variables_9.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/variables_9.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/variables_9.js -> ../../html-lib/search/variables_9.js +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_7.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_9.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_7.js -> ../../html-lib/search/defines_9.js +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_15.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_15.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_15.js -> ../../html-full/search/enums_15.js +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_13.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_13.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_13.js -> ../../html-full/search/enums_13.js +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/functions_1b.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/all_1d.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/functions_1b.js -> all_1d.js +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/search.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/search.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/search.js -> ../../html-full/search/search.js +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_11.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enumvalues_11.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_11.js -> ../../html-lib/search/enumvalues_11.js +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_4.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_4.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_4.js -> ../../html-lib/search/defines_4.js +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_9.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_c.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_9.js -> ../../html-lib/search/defines_c.js +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_c.js -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_c.js +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_c.js -> ../../html-lib/search/enums_c.js +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/pages_3.js -> 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/build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_18_dark.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_31_dark.png +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_18_dark.png -> ../html-full/form_31_dark.png +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AbstractPlotModule__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AbstractPlotModule__coll__graph.svg +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AbstractPlotModule__coll__graph.svg -> ../html-full/classgmx_1_1AbstractPlotModule__coll__graph.svg +absolute: 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/build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisArrayData__inherit__graph.svg -> ../html-full/classgmx_1_1AnalysisArrayData__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/ioptionscontainer_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/ioptionscontainer_8h.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/ioptionscontainer_8h.xhtml -> ../html-lib/ioptionscontainer_8h.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classWarningHandler-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classWarningHandler-members.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classWarningHandler-members.xhtml -> ../html-full/classWarningHandler-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataDisplacementModule__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataDisplacementModule__coll__graph.svg +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataDisplacementModule__inherit__graph.svg -> ../html-full/classgmx_1_1AnalysisDataDisplacementModule__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000144_000092.xhtml -> 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/build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1DomainPairComm-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1DomainPairComm-members.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1DomainPairComm-members.xhtml -> ../html-full/classgmx_1_1DomainPairComm-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_56.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_180.svg +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_56.svg -> ../html-full/inherit_graph_180.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SelectionOptionBehavior.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SelectionOptionBehavior.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SelectionOptionBehavior.xhtml -> ../html-lib/classgmx_1_1SelectionOptionBehavior.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_199.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_954.svg +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_199.svg -> ../html-full/inherit_graph_954.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SelectionOptionBehavior__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SelectionOptionBehavior__coll__graph.svg +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SelectionOptionBehavior__inherit__graph.svg -> ../html-full/classgmx_1_1SelectionOptionBehavior__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1OutputRequirements-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1OutputRequirements-members.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1OutputRequirements-members.xhtml -> ../html-full/structgmx_1_1OutputRequirements-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/functions_vars_j.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/functions_vars_j.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/functions_vars_j.xhtml -> ../html-lib/functions_vars_j.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_140.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_598.svg +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_140.svg -> ../html-full/inherit_graph_598.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_113.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_472.svg +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_113.svg -> ../html-full/inherit_graph_472.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1FixedCapacityVector-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FixedCapacityVector-members.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1FixedCapacityVector-members.xhtml -> ../html-full/classgmx_1_1FixedCapacityVector-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetPrecision__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SetPrecision__coll__graph.svg +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetPrecision__inherit__graph.svg -> ../html-full/classgmx_1_1SetPrecision__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/init_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/init_8h.xhtml 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/build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1DoubleOptionInfo__inherit__graph.svg -> ../html-full/classgmx_1_1DoubleOptionInfo__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1NbnxnPairlistCpu-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1NbnxnPairlistCpu-members.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1NbnxnPairlistCpu-members.xhtml -> ../html-full/structgmx_1_1NbnxnPairlistCpu-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_223.svg -> 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/build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx__sparsematrix-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx__sparsematrix-members.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx__sparsematrix-members.xhtml -> ../html-full/structgmx__sparsematrix-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1TrajectoryAnalysisModuleData-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TrajectoryAnalysisModuleData-members.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1TrajectoryAnalysisModuleData-members.xhtml -> ../html-full/classgmx_1_1TrajectoryAnalysisModuleData-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/ioptionscontainerwithsections_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/ioptionscontainerwithsections_8h.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/ioptionscontainerwithsections_8h.xhtml -> ../html-lib/ioptionscontainerwithsections_8h.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ThreeFry2x64Fast__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ThreeFry2x64Fast__coll__graph.svg +changed: 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+changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/namespacemembers_func_v.xhtml -> ../html-lib/namespacemembers_func_v.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1PairsearchWork-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1PairsearchWork-members.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1PairsearchWork-members.xhtml -> ../html-full/structgmx_1_1PairsearchWork-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/cmdlineparser_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/cmdlineparser_8h__incl.svg +changed: 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/build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AbstractAverageHistogram__inherit__graph.svg -> ../html-full/classgmx_1_1AbstractAverageHistogram__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/isectionstorage_8h__dep__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/isectionstorage_8h__dep__incl.svg +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/isectionstorage_8h__dep__incl.svg -> ../html-lib/isectionstorage_8h__dep__incl.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_1beec4451a575fca81beb42517047512.xhtml -> 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../html-lib/dir_95717a81c2d2f4488fb73b9bd8027da2.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_102.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_423.svg +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_102.svg -> ../html-full/inherit_graph_423.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_146.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_610.svg +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_146.svg -> ../html-full/inherit_graph_610.svg +absolute: 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/build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataModuleParallel-members.xhtml -> ../html-full/classgmx_1_1AnalysisDataModuleParallel-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000159_000070.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000160_000071.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000159_000070.xhtml -> ../html-lib/dir_000160_000071.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/selectionoptionmanager_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/selectionoptionmanager_8h.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/selectionoptionmanager_8h.xhtml -> ../html-lib/selectionoptionmanager_8h.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetAtoms.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SetAtoms.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetAtoms.xhtml -> ../html-lib/classgmx_1_1SetAtoms.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structInteractionListHandle.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structInteractionListHandle.xhtml +changed: 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/build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1InvalidInputError__coll__graph.svg -> ../html-full/classgmx_1_1InvalidInputError__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_228.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1057.svg +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_228.svg -> ../html-full/inherit_graph_1057.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000154_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000155_000002.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000154_000002.xhtml -> ../html-lib/dir_000155_000002.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_249.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1125.svg +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_249.svg -> ../html-full/inherit_graph_1125.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/uniformrealdistribution_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/uniformrealdistribution_8h__incl.svg +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/uniformrealdistribution_8h__incl.svg -> ../html-full/uniformrealdistribution_8h__incl.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_8.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_8.png +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_8.png -> ../html-full/form_8.png +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000113_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000114_000002.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000113_000002.xhtml -> ../html-lib/dir_000114_000002.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/ioptionscontainerwithsections_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/ioptionscontainerwithsections_8h__incl.svg +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/ioptionscontainerwithsections_8h__incl.svg -> ../html-full/ioptionscontainerwithsections_8h__incl.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IOptionManager-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IOptionManager-members.xhtml 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/build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1NbnxmPairlistCpuWork.xhtml -> ../html-lib/structgmx_1_1NbnxmPairlistCpuWork.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_202.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_959.svg +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_202.svg -> ../html-full/inherit_graph_959.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1RangeError__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1RangeError__coll__graph.svg +changed: 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/build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1BenchmarkSystem-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1BenchmarkSystem-members.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1BenchmarkSystem-members.xhtml -> ../html-full/structgmx_1_1BenchmarkSystem-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1nbnxn__cj__packed__t-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1nbnxn__cj__packed__t-members.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1nbnxn__cj__packed__t-members.xhtml -> ../html-full/structgmx_1_1nbnxn__cj__packed__t-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_36.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_143.svg +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_36.svg -> ../html-full/inherit_graph_143.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ConvertTprInfo.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ConvertTprInfo.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ConvertTprInfo.xhtml -> ../html-full/classgmx_1_1ConvertTprInfo.xhtml 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/build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000084_000069.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000085_000070.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000084_000069.xhtml -> ../html-full/dir_000085_000070.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000016_000169.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000016_000170.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000016_000169.xhtml -> ../html-lib/dir_000016_000170.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1LegacyInput-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1LegacyInput-members.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1LegacyInput-members.xhtml -> ../html-full/classgmx_1_1LegacyInput-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/fft_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/fft_8h__incl.svg +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/fft_8h__incl.svg -> ../html-full/fft_8h__incl.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/selectionoption_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/selectionoption_8h.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/selectionoption_8h.xhtml -> ../html-lib/selectionoption_8h.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000132_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000133_000002.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000132_000002.xhtml -> ../html-lib/dir_000133_000002.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/cmdlineoptionsmodule_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/cmdlineoptionsmodule_8h__incl.svg +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/cmdlineoptionsmodule_8h__incl.svg -> ../html-full/cmdlineoptionsmodule_8h__incl.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_1cf35e38591e8e73a4382cc8c8a3cf37.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_1cf35e38591e8e73a4382cc8c8a3cf37.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_1cf35e38591e8e73a4382cc8c8a3cf37.xhtml -> 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/build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1OutputSelector__coll__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OutputSelector__coll__graph.svg +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1OutputSelector__coll__graph.svg -> ../html-full/classgmx_1_1OutputSelector__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/namespacemembers_func_n.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/namespacemembers_func_n.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/namespacemembers_func_n.xhtml -> ../html-lib/namespacemembers_func_n.xhtml 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/build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IOptionsBehavior__inherit__graph.svg -> ../html-full/classgmx_1_1IOptionsBehavior__inherit__graph.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/msc_inline_mscgraph_2.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/msc_inline_mscgraph_2.svg +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/msc_inline_mscgraph_2.svg -> ../html-full/msc_inline_mscgraph_2.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000024_000007.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000024_000007.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000024_000007.xhtml -> ../html-full/dir_000024_000007.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_145.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_609.svg +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_145.svg -> ../html-full/inherit_graph_609.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/displacement_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/displacement_8h__incl.svg +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/displacement_8h__incl.svg -> ../html-full/displacement_8h__incl.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1NormalDistribution-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1NormalDistribution-members.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1NormalDistribution-members.xhtml -> ../html-full/classgmx_1_1NormalDistribution-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/histogram_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/histogram_8h.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/histogram_8h.xhtml -> ../html-lib/histogram_8h.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1BooleanOption__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1BooleanOption__coll__graph.svg +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1BooleanOption__inherit__graph.svg -> ../html-full/classgmx_1_1BooleanOption__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/enumerationhelpers_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/enumerationhelpers_8h__incl.svg +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/enumerationhelpers_8h__incl.svg -> ../html-full/enumerationhelpers_8h__incl.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ICommandLineOptionsModule-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ICommandLineOptionsModule-members.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ICommandLineOptionsModule-members.xhtml -> ../html-full/classgmx_1_1ICommandLineOptionsModule-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1FileNameOption__inherit__graph.svg -> 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/build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataDisplacementModule__coll__graph.svg -> ../html-full/classgmx_1_1AnalysisDataDisplacementModule__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1GridDimensions-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1GridDimensions-members.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1GridDimensions-members.xhtml -> ../html-full/structgmx_1_1GridDimensions-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000022_000002.xhtml -> 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/build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000075_000009.xhtml -> ../html-lib/dir_000076_000009.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_11.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_51.svg +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_11.svg -> ../html-full/inherit_graph_51.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisNeighborhoodPairSearch.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisNeighborhoodPairSearch.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisNeighborhoodPairSearch.xhtml -> ../html-lib/classgmx_1_1AnalysisNeighborhoodPairSearch.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1OptionSection__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OptionSection__coll__graph.svg +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1OptionSection__inherit__graph.svg -> ../html-full/classgmx_1_1OptionSection__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1SimulatorConfig-members.xhtml -> 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/build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/setstarttime_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/setstarttime_8h.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/setstarttime_8h.xhtml -> ../html-lib/setstarttime_8h.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000088_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000089_000002.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000088_000002.xhtml -> ../html-lib/dir_000089_000002.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000031_000002.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000031_000002.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000031_000002.xhtml -> ../html-full/dir_000031_000002.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/basedefinitions_8h__incl.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/basedefinitions_8h__incl.svg +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/basedefinitions_8h__incl.svg -> ../html-full/basedefinitions_8h__incl.svg +absolute: 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/build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/functions_func_z.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/functions_func_z.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/functions_func_z.xhtml -> ../html-lib/functions_func_z.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_20.png -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_33.png +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_20.png -> ../html-full/form_33.png +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IOptionsContainerWithSections-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IOptionsContainerWithSections-members.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IOptionsContainerWithSections-members.xhtml -> ../html-full/classgmx_1_1IOptionsContainerWithSections-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/exponentialdistribution_8h.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/exponentialdistribution_8h.xhtml +changed: 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/build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1SelectionTopologyProperties-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1SelectionTopologyProperties-members.xhtml +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1SelectionTopologyProperties-members.xhtml -> ../html-full/structgmx_1_1SelectionTopologyProperties-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1FileNameOptionManager-members.xhtml -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FileNameOptionManager-members.xhtml +changed: 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/build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_131.svg -> ../html-full/inherit_graph_527.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1MissingElementConnectionError__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1MissingElementConnectionError__coll__graph.svg +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1MissingElementConnectionError__inherit__graph.svg -> ../html-full/classgmx_1_1MissingElementConnectionError__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/_sources/release-notes/2025/major/api.rst.txt -> /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/_sources/release-notes/2024/major/api.rst.txt +changed: /build/reproducible-path/gromacs-2025.1/debian/gromacs-data/usr/share/doc/gromacs/html/_sources/release-notes/2025/major/api.rst.txt -> ../../2024/major/api.rst.txt dh_bash-completion -i dh_lintian -i dh_link -i @@ -395801,10 +396107,10 @@ dpkg-gencontrol: warning: Depends field of package libnblib-gmx-dev: substitution variable ${shlibs:Depends} used, but is not defined dh_md5sums -a dh_builddeb -a +dpkg-deb: building package 'libgromacs10-dbgsym' in '../libgromacs10-dbgsym_2025.1-1_amd64.deb'. +dpkg-deb: building package 'gromacs' in '../gromacs_2025.1-1_amd64.deb'. dpkg-deb: building package 'gromacs-dbgsym' in '../gromacs-dbgsym_2025.1-1_amd64.deb'. dpkg-deb: building package 'libgromacs10' in '../libgromacs10_2025.1-1_amd64.deb'. -dpkg-deb: building package 'gromacs' in '../gromacs_2025.1-1_amd64.deb'. -dpkg-deb: building package 'libgromacs10-dbgsym' in '../libgromacs10-dbgsym_2025.1-1_amd64.deb'. dpkg-deb: building package 'libgromacs-dev' in '../libgromacs-dev_2025.1-1_amd64.deb'. dpkg-deb: building package 'libnblib-gmx0' in '../libnblib-gmx0_2025.1-1_amd64.deb'. dpkg-deb: building package 'libnblib-gmx0-dbgsym' in '../libnblib-gmx0-dbgsym_2025.1-1_amd64.deb'. @@ -395816,12 +396122,14 @@ dpkg-buildpackage: info: binary-only upload (no source included) dpkg-genchanges: info: including full source code in upload I: copying local configuration +I: user script /srv/workspace/pbuilder/3217793/tmp/hooks/B01_cleanup starting +I: user script /srv/workspace/pbuilder/3217793/tmp/hooks/B01_cleanup finished I: unmounting dev/ptmx filesystem I: unmounting dev/pts filesystem I: unmounting dev/shm filesystem I: unmounting proc filesystem I: unmounting sys filesystem I: cleaning the build env -I: removing directory /srv/workspace/pbuilder/179890 and its subdirectories -I: Current time: Fri Apr 17 03:12:40 -12 2026 -I: pbuilder-time-stamp: 1776438760 +I: removing directory /srv/workspace/pbuilder/3217793 and its subdirectories +I: Current time: Sun Mar 16 01:26:13 +14 2025 +I: pbuilder-time-stamp: 1742037973